iterations/neb0_image02_iter19_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 2025.07.01  01:44:01
 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  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.101  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.094  0.380  0.462-  43 1.60  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-  43 1.64  39 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  0.332  0.590  0.619-  39 1.62  99 1.63  51 1.64  94 1.68
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.625  0.171  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.870  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.597  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.600  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.847  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.839  0.353  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  0.818  0.656  0.650-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.604  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.590  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.215  0.648-  95 1.62  78 1.62  96 1.66  76 1.67
  31  0.569  0.513  0.696-  92 1.64  95 1.65  94 1.65 100 1.67
  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  0.299  0.186  0.552-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.359  0.436  0.595-  10 1.62   7 1.64
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.407  0.513-   5 1.60   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.069  0.638- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.658-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.379  0.688  0.565-  14 1.62  10 1.64
  52  0.166  0.762  0.106- 105 0.97  11 1.67
  53  0.144  0.778  0.412-  12 1.62   8 1.62
  54  0.422  0.992  0.268-   2 1.63  13 1.63
  55  0.377  0.945  0.591-   3 1.62  14 1.63
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.863  0.520-  12 1.63  14 1.63
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.920  0.536  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  0.785  0.200  0.556-  21 1.64  17 1.64
  67  0.651  0.237  0.108- 107 0.97  18 1.67
  68  0.659  0.325  0.410-  15 1.63  19 1.63
  69  0.879  0.445  0.283-  23 1.62  20 1.62
  70  0.924  0.427  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.706  0.435  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.651-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.151  0.662-  30 1.62   3 1.65
  79  0.554  0.489  0.106- 108 1.00  18 1.61
  80  0.588  0.579  0.438-  19 1.62  22 1.62
  81  0.826  0.696  0.251-  23 1.62  27 1.63
  82  0.840  0.718  0.585-  28 1.64  24 1.66
  83  0.655  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.890  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.68
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.693  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.669  0.580  0.647-  24 1.63  31 1.64
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.423  0.587  0.680-  31 1.65  10 1.68
  95  0.568  0.344  0.691-  30 1.62  31 1.65
  96  0.540  0.264  0.581- 110 0.98  30 1.66
  97  0.828  0.778  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.175  0.642  0.630- 114 0.97  10 1.63
 100  0.631  0.532  0.762- 115 0.98  31 1.67
 101  0.377  0.683  0.796- 116 0.96 117 0.99
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.615  0.225  0.558-  96 0.98
 111  0.082  0.012  0.619-  45 0.98
 112  0.767  0.856  0.694-  97 0.97
 113  0.150  0.271  0.676-  98 0.98
 114  0.126  0.611  0.664-  99 0.97
 115  0.730  0.533  0.769- 100 0.98
 116  0.461  0.633  0.797- 101 0.96
 117  0.363  0.686  0.754- 101 0.99
 
  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
     0.302424890  0.087802740  0.608652480
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345103420  0.345455050  0.536232410
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.331668270  0.589701710  0.618596230
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.345969850  0.838582920  0.539169680
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814489160  0.121186730  0.616712670
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.838658740  0.352511070  0.535790960
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.817920370  0.655605190  0.650344510
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841666940  0.855397280  0.544437810
     0.965117510  0.386041070  0.651028540
     0.543188670  0.215281940  0.648492440
     0.568911610  0.512685000  0.696319260
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.299438050  0.186080980  0.551950390
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.358845020  0.436293070  0.594836100
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198677300  0.407091010  0.513305100
     0.267386660  0.070075480  0.356091680
     0.151783970  0.069262810  0.637737460
     0.014060210  0.144516440  0.335923740
     0.897103120  0.229463800  0.658492030
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.379173680  0.687540950  0.564947710
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.376929980  0.944700120  0.591198460
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.186997460  0.862981900  0.519550080
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.920053670  0.535521220  0.679764980
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785201530  0.200479060  0.556096940
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.923945670  0.427283960  0.585740880
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706036360  0.435225310  0.514374890
     0.758857240  0.097326340  0.359627710
     0.668015430  0.097866490  0.650581530
     0.508313220  0.185781620  0.337721450
     0.392959740  0.150890250  0.661806950
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.839823760  0.717783440  0.584962170
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886901670  0.977845620  0.593628120
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693209280  0.905852560  0.519089810
     0.776272950  0.621851440  0.359577360
     0.668959530  0.579797000  0.647403840
     0.520238550  0.681272050  0.334016810
     0.422528930  0.587153850  0.679736000
     0.567998890  0.344412370  0.690550720
     0.539923960  0.264407230  0.580855320
     0.828076700  0.777556080  0.698392980
     0.121179770  0.366742300  0.673950680
     0.174752310  0.642415640  0.629721110
     0.631041860  0.531661350  0.762075130
     0.377022960  0.683196320  0.795762840
     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
     0.615272670  0.225008460  0.558240340
     0.081855340  0.012404880  0.619493720
     0.766849460  0.855852490  0.694426820
     0.149920580  0.270573140  0.675957900
     0.125966000  0.610912550  0.663561040
     0.730369040  0.532609650  0.769322730
     0.461402500  0.633306110  0.796940390
     0.363111190  0.686412140  0.754090170

  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
   0.30242489  0.08780274  0.60865248
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34510342  0.34545505  0.53623241
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.33166827  0.58970171  0.61859623
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34596985  0.83858292  0.53916968
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81448916  0.12118673  0.61671267
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83865874  0.35251107  0.53579096
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81792037  0.65560519  0.65034451
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84166694  0.85539728  0.54443781
   0.96511751  0.38604107  0.65102854
   0.54318867  0.21528194  0.64849244
   0.56891161  0.51268500  0.69631926
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29943805  0.18608098  0.55195039
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35884502  0.43629307  0.59483610
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19867730  0.40709101  0.51330510
   0.26738666  0.07007548  0.35609168
   0.15178397  0.06926281  0.63773746
   0.01406021  0.14451644  0.33592374
   0.89710312  0.22946380  0.65849203
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37917368  0.68754095  0.56494771
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37692998  0.94470012  0.59119846
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18699746  0.86298190  0.51955008
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.92005367  0.53552122  0.67976498
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78520153  0.20047906  0.55609694
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92394567  0.42728396  0.58574088
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70603636  0.43522531  0.51437489
   0.75885724  0.09732634  0.35962771
   0.66801543  0.09786649  0.65058153
   0.50831322  0.18578162  0.33772145
   0.39295974  0.15089025  0.66180695
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.83982376  0.71778344  0.58496217
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88690167  0.97784562  0.59362812
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69320928  0.90585256  0.51908981
   0.77627295  0.62185144  0.35957736
   0.66895953  0.57979700  0.64740384
   0.52023855  0.68127205  0.33401681
   0.42252893  0.58715385  0.67973600
   0.56799889  0.34441237  0.69055072
   0.53992396  0.26440723  0.58085532
   0.82807670  0.77755608  0.69839298
   0.12117977  0.36674230  0.67395068
   0.17475231  0.64241564  0.62972111
   0.63104186  0.53166135  0.76207513
   0.37702296  0.68319632  0.79576284
   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
   0.61527267  0.22500846  0.55824034
   0.08185534  0.01240488  0.61949372
   0.76684946  0.85585249  0.69442682
   0.14992058  0.27057314  0.67595790
   0.12596600  0.61091255  0.66356104
   0.73036904  0.53260965  0.76932273
   0.46140250  0.63330611  0.79694039
   0.36311119  0.68641214  0.75409017
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.94692490  0.85557800 14.25931553
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36279816  3.36622455 12.56268131
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.23188176  5.74624217 14.49227453
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.37124093  8.17142032 12.63149473
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93664301  1.18088228 14.44814708
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17215913  3.43498067 12.55233916
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.97007782  6.38842677 15.23606307
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20147200  8.33526482 12.75491479
   9.40441386  3.76170772 15.25208831
   5.29300422  2.09777611 15.19267337
   5.54365678  4.99576670 16.31314480
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91782018  1.81323262 12.93091711
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.49670071  4.25137929 13.93562980
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93597519  3.96682507 12.02554763
   2.60550118  0.68283790  8.34240193
   1.47903157  0.67491898 14.94070914
   0.13700719  1.40821444  7.86991389
   8.74165987  2.23596870 15.42694056
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69478967  6.69961903 13.23541417
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67292634  9.20546027 13.85040834
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82216309  8.40917179 12.17185302
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.96529738  5.21829013 15.92531643
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65125497  1.95353211 13.02806116
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00322227  4.16359164 13.72254990
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.87984422  4.24097469 12.05061032
   7.39454778  0.94837900  8.42524291
   6.50935611  0.95364240 15.24161590
   4.95316668  1.81031556  7.91203006
   3.82912545  1.47032288 15.50460145
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18351146  6.99431153 13.70430653
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64225368  9.52844063 13.90732963
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75485305  8.82691722 12.16106996
   7.56425203  6.05951942  8.42406333
   6.51855573  5.64972750 15.16716999
   5.06937091  6.63853286  7.82523894
   4.11725710  5.72141500 15.92463749
   5.53476294  3.35606435 16.17800129
   5.26119184  2.57646866 13.60809256
   8.06904435  7.57675526 16.36172725
   1.18081446  3.57365433 15.78910087
   1.70284243  6.25990357 14.75290465
   6.14907382  5.18067833 17.85365228
   3.67383237  6.65728356 18.64287717
   1.00570318  1.09030834  2.51266718
   1.94674178  2.90036917  1.69924430
   0.93542909  5.96284992  2.56643276
   2.04724421  7.67810817  1.65985417
   5.77267061  0.81620821  2.53087775
   6.71536985  2.57148191  1.67677411
   5.77530460  5.68546733  2.53725031
   6.76885359  7.42156186  1.66092084
   5.99541378  2.19255444 13.07827605
   0.79762463  0.12087712 14.51330063
   7.47242653  8.33970054 16.26880932
   1.46087411  2.63655126 15.83612537
   1.22745301  5.95292738 15.54569571
   7.11694964  5.18991886 18.02344674
   4.49605361  6.17113739 18.67046444
   3.53827163  6.68861954 17.66658319
 


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


 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   426145. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12079. 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) : 0.4229768E+04  (-0.2386223E+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  =     45823.32645001
  -Hartree energ DENC   =    -75932.02083741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.68994690
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01699243
  eigenvalues    EBANDS =     -1934.27078725
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.76769622 eV

  energy without entropy =     4229.78468865  energy(sigma->0) =     4229.77336037


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4659884E+04  (-0.4559785E+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  =     45823.32645001
  -Hartree energ DENC   =    -75932.02083741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.68994690
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01149155
  eigenvalues    EBANDS =     -6594.18300148
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.11603403 eV

  energy without entropy =     -430.12752558  energy(sigma->0) =     -430.11986455


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5129882E+03  (-0.5107779E+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  =     45823.32645001
  -Hartree energ DENC   =    -75932.02083741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.68994690
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01433138
  eigenvalues    EBANDS =     -7107.17406241
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.10425512 eV

  energy without entropy =     -943.11858651  energy(sigma->0) =     -943.10903225


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1225787E+02  (-0.1221151E+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  =     45823.32645001
  -Hartree energ DENC   =    -75932.02083741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.68994690
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01402593
  eigenvalues    EBANDS =     -7119.43162711
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.36212528 eV

  energy without entropy =     -955.37615121  energy(sigma->0) =     -955.36680059


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4043086E+00  (-0.4037702E+00)
 number of electron     559.9999591 magnetization 
 augmentation part       51.8840188 magnetization 

 Broyden mixing:
  rms(total) = 0.81175E+01    rms(broyden)= 0.81119E+01
  rms(prec ) = 0.84295E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -75932.02083741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.68994690
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01394649
  eigenvalues    EBANDS =     -7119.83585631
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.76643392 eV

  energy without entropy =     -955.78038041  energy(sigma->0) =     -955.77108275


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080785E+03  (-0.4712411E+02)
 number of electron     559.9999664 magnetization 
 augmentation part       42.2339431 magnetization 

 Broyden mixing:
  rms(total) = 0.37609E+01    rms(broyden)= 0.37586E+01
  rms(prec ) = 0.37935E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77236.91899743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.64893997
  PAW double counting   =     45868.55327588   -45471.89729331
  entropy T*S    EENTRO =         0.01159589
  eigenvalues    EBANDS =     -5767.12910467
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.68796266 eV

  energy without entropy =     -847.69955855  energy(sigma->0) =     -847.69182796


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4601172E+00  (-0.1438298E+01)
 number of electron     559.9999667 magnetization 
 augmentation part       41.5590049 magnetization 

 Broyden mixing:
  rms(total) = 0.14607E+01    rms(broyden)= 0.14605E+01
  rms(prec ) = 0.14886E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2774
  1.2774  1.2774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77443.68955771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.73639412
  PAW double counting   =     65454.52335489   -65057.51512363
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5571.33812997
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22784545 eV

  energy without entropy =     -847.23944129  energy(sigma->0) =     -847.23171073


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3301482E+00  (-0.9617764E-01)
 number of electron     559.9999666 magnetization 
 augmentation part       41.7706502 magnetization 

 Broyden mixing:
  rms(total) = 0.59449E+00    rms(broyden)= 0.59447E+00
  rms(prec ) = 0.61168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5584
  1.0861  1.0861  2.5028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77540.22035594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.70241922
  PAW double counting   =     75443.18937206   -75046.23549328
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5478.38885612
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.89769722 eV

  energy without entropy =     -846.90929306  energy(sigma->0) =     -846.90156250


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4121533E-01  (-0.4114635E-01)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6962261 magnetization 

 Broyden mixing:
  rms(total) = 0.85650E-01    rms(broyden)= 0.85606E-01
  rms(prec ) = 0.95856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4987
  2.5199  1.0367  1.0367  1.4013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77664.08647163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.61676826
  PAW double counting   =     83278.92474307   -82882.54052530
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5359.82621312
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.85648189 eV

  energy without entropy =     -846.86807773  energy(sigma->0) =     -846.86034717


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.7097313E-02  (-0.7083163E-02)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6535459 magnetization 

 Broyden mixing:
  rms(total) = 0.59364E-01    rms(broyden)= 0.59336E-01
  rms(prec ) = 0.67291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  2.5543  1.6646  1.0264  1.0264  0.6525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77686.73527899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.15522764
  PAW double counting   =     82835.81541833   -82439.39555379
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5337.75860925
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.86357921 eV

  energy without entropy =     -846.87517505  energy(sigma->0) =     -846.86744449


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1067076E-03  (-0.6544921E-03)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6667821 magnetization 

 Broyden mixing:
  rms(total) = 0.33528E-01    rms(broyden)= 0.33525E-01
  rms(prec ) = 0.42047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4712
  2.5064  2.2373  1.0293  1.0293  1.0124  1.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77697.41357280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.26339323
  PAW double counting   =     82625.53554518   -82229.03518418
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5327.26908420
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.86368591 eV

  energy without entropy =     -846.87528176  energy(sigma->0) =     -846.86755119


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.1446519E-02  (-0.6667793E-03)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6673467 magnetization 

 Broyden mixing:
  rms(total) = 0.11586E-01    rms(broyden)= 0.11574E-01
  rms(prec ) = 0.20503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  2.9465  2.5204  1.1451  1.1451  0.8997  0.9248  0.9248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77713.93510737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40175749
  PAW double counting   =     82308.81912685   -81912.25407927
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5310.95204698
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.86513243 eV

  energy without entropy =     -846.87672828  energy(sigma->0) =     -846.86899771


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3244639E-02  (-0.4180619E-03)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6724039 magnetization 

 Broyden mixing:
  rms(total) = 0.13198E-01    rms(broyden)= 0.13192E-01
  rms(prec ) = 0.17284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5012
  3.1039  2.5433  1.1523  1.1523  1.1415  1.1415  0.8875  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77726.37153737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47344469
  PAW double counting   =     82207.98803820   -81811.37501252
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5298.63852692
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.86837707 eV

  energy without entropy =     -846.87997291  energy(sigma->0) =     -846.87224235


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3824884E-02  (-0.2781181E-03)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6718665 magnetization 

 Broyden mixing:
  rms(total) = 0.91949E-02    rms(broyden)= 0.91866E-02
  rms(prec ) = 0.12063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5937
  3.4793  2.4598  2.1537  1.1402  1.1402  0.8922  1.0393  1.0194  1.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77733.53062608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.49909358
  PAW double counting   =     82256.43218889   -81859.81842792
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5291.50964728
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.87220195 eV

  energy without entropy =     -846.88379780  energy(sigma->0) =     -846.87606724


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4637452E-02  (-0.1179682E-03)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6698480 magnetization 

 Broyden mixing:
  rms(total) = 0.35994E-02    rms(broyden)= 0.35933E-02
  rms(prec ) = 0.54010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7014
  4.7231  2.7628  2.4866  1.0781  1.0781  1.0812  1.0812  0.9230  0.9230  0.8772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77742.03860198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53539101
  PAW double counting   =     82349.47418139   -81952.86721569
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5283.03581098
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.87683941 eV

  energy without entropy =     -846.88843525  energy(sigma->0) =     -846.88070469


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2161010E-02  (-0.4061704E-04)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6687449 magnetization 

 Broyden mixing:
  rms(total) = 0.36190E-02    rms(broyden)= 0.36177E-02
  rms(prec ) = 0.42990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7128
  5.3004  2.8284  2.4715  1.0247  1.0247  1.0324  1.0324  1.1589  1.1589  0.9485
  0.8599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77746.12930829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53947400
  PAW double counting   =     82367.38604236   -81970.78290865
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.94751667
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.87900042 eV

  energy without entropy =     -846.89059626  energy(sigma->0) =     -846.88286570


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1056797E-02  (-0.2045570E-04)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6688949 magnetization 

 Broyden mixing:
  rms(total) = 0.24783E-02    rms(broyden)= 0.24765E-02
  rms(prec ) = 0.29400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7253
  5.6315  2.8307  2.4557  1.3108  1.3108  1.3308  1.0541  1.0541  0.8715  0.8715
  0.9908  0.9908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77747.34551519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53486974
  PAW double counting   =     82352.86359981   -81956.26138442
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.72684400
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88005721 eV

  energy without entropy =     -846.89165306  energy(sigma->0) =     -846.88392250


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




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



 eigenvalue-minimisations  :  2382
 total energy-change (2. order) :-0.6940098E-03  (-0.2756791E-05)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6691164 magnetization 

 Broyden mixing:
  rms(total) = 0.13273E-02    rms(broyden)= 0.13270E-02
  rms(prec ) = 0.16912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8698
  6.8791  3.2132  2.5487  2.4733  0.9698  0.9698  1.1828  1.1828  1.0488  1.0488
  0.8718  0.9591  0.9591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77748.02479327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53209034
  PAW double counting   =     82342.43655492   -81945.83513398
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.04468609
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88075122 eV

  energy without entropy =     -846.89234707  energy(sigma->0) =     -846.88461651


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.5395300E-03  (-0.4050989E-05)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6694680 magnetization 

 Broyden mixing:
  rms(total) = 0.68134E-03    rms(broyden)= 0.68054E-03
  rms(prec ) = 0.82665E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8573
  7.1086  3.4075  2.6090  2.4863  1.2279  1.2279  0.9876  0.9876  1.0259  1.0259
  0.8694  0.8694  1.0843  1.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77748.73615860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52962000
  PAW double counting   =     82335.64237835   -81939.04173092
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.33061643
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88129075 eV

  energy without entropy =     -846.89288660  energy(sigma->0) =     -846.88515604


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




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



 eigenvalue-minimisations  :  2598
 total energy-change (2. order) :-0.9303514E-04  (-0.2941749E-05)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6691919 magnetization 

 Broyden mixing:
  rms(total) = 0.66236E-03    rms(broyden)= 0.66132E-03
  rms(prec ) = 0.73674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
  7.3600  3.5394  2.8131  2.4780  1.2704  1.2704  0.9824  0.9824  1.1811  1.0480
  1.0024  0.9165  0.9165  0.7925  0.7428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77748.86267852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53215200
  PAW double counting   =     82336.99177732   -81940.39101118
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.20684025
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88138379 eV

  energy without entropy =     -846.89297963  energy(sigma->0) =     -846.88524907


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3686407E-04  (-0.3296510E-06)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6693239 magnetization 

 Broyden mixing:
  rms(total) = 0.58547E-03    rms(broyden)= 0.58543E-03
  rms(prec ) = 0.63191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8286
  7.4490  3.7558  2.8313  2.4550  1.6889  1.2457  1.2457  1.0567  1.0567  0.8591
  0.8886  0.8886  0.9508  0.9508  0.9676  0.9676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77748.91101870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53203820
  PAW double counting   =     82336.40077197   -81939.79891970
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.15950927
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88142065 eV

  energy without entropy =     -846.89301650  energy(sigma->0) =     -846.88528593


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2057100E-04  (-0.2136187E-06)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6693719 magnetization 

 Broyden mixing:
  rms(total) = 0.26959E-03    rms(broyden)= 0.26948E-03
  rms(prec ) = 0.30209E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8977
  7.7821  4.6316  2.9246  2.4973  2.2064  0.9844  0.9844  1.2416  1.2416  0.9733
  0.9733  0.8576  0.8576  1.0315  1.0315  1.0212  1.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77748.94946068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53251263
  PAW double counting   =     82338.60498294   -81942.00252758
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.12216539
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88144122 eV

  energy without entropy =     -846.89303707  energy(sigma->0) =     -846.88530651


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8354466E-05  (-0.1717498E-06)
 number of electron     559.9999666 magnetization 
 augmentation part       41.6693719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45823.32645001
  -Hartree energ DENC   =    -77749.00335827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53319948
  PAW double counting   =     82339.08923068   -81942.48659163
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.06914668
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88144958 eV

  energy without entropy =     -846.89304542  energy(sigma->0) =     -846.88531486


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




 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 -90.3048       2 -90.2969       3 -90.2436       4 -89.9460       5 -90.0655
       6 -90.2155       7 -90.4262       8 -90.1846       9 -90.2395      10 -90.3449
      11 -89.9176      12 -90.4377      13 -90.2028      14 -90.3678      15 -90.4552
      16 -90.2777      17 -91.1936      18 -89.9602      19 -90.3951      20 -90.1870
      21 -90.4765      22 -90.2424      23 -90.1702      24 -90.6833      25 -89.9385
      26 -90.5816      27 -90.1807      28 -91.2017      29 -90.8078      30 -90.6599
      31 -90.7024      32 -75.4315      33 -76.3079      34 -76.1474      35 -76.0166
      36 -76.4461      37 -76.1224      38 -76.1397      39 -75.9109      40 -76.0543
      41 -76.2414      42 -76.0631      43 -75.7233      44 -76.1937      45 -76.3303
      46 -76.1932      47 -76.7662      48 -75.4605      49 -75.9763      50 -76.0993
      51 -76.1865      52 -76.4121      53 -76.2211      54 -76.1553      55 -76.2329
      56 -76.0417      57 -76.3513      58 -76.0424      59 -76.3791      60 -76.1200
      61 -76.0723      62 -76.5574      63 -75.4611      64 -76.5104      65 -76.1291
      66 -76.9423      67 -76.4988      68 -76.4315      69 -76.1135      70 -76.6085
      71 -76.0652      72 -76.3725      73 -76.0496      74 -76.5543      75 -76.2713
      76 -76.7905      77 -76.2881      78 -76.3881      79 -75.4869      80 -76.1116
      81 -76.0845      82 -76.5184      83 -76.4802      84 -76.2460      85 -76.1560
      86 -76.9463      87 -76.0406      88 -76.5364      89 -76.0315      90 -76.4973
      91 -76.1783      92 -76.2665      93 -76.1880      94 -76.4404      95 -76.5126
      96 -76.5428      97 -76.3346      98 -76.3841      99 -76.1280     100 -76.3826
     101 -74.8278     102 -38.9193     103 -40.6549     104 -38.9548     105 -40.6056
     106 -38.9340     107 -40.7034     108 -38.9622     109 -40.6814     110 -40.4699
     111 -40.3460     112 -40.5761     113 -40.2664     114 -40.2009     115 -40.5504
     116 -39.0490     117 -38.7046
 
 
 
 E-fermi :  -1.3368     XC(G=0):  -6.1501     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4421      2.00000
      2     -21.8738      2.00000
      3     -21.8530      2.00000
      4     -21.7220      2.00000
      5     -21.6288      2.00000
      6     -21.6104      2.00000
      7     -21.5640      2.00000
      8     -21.4783      2.00000
      9     -21.4424      2.00000
     10     -21.4080      2.00000
     11     -21.3827      2.00000
     12     -21.3580      2.00000
     13     -21.2988      2.00000
     14     -21.2214      2.00000
     15     -21.1279      2.00000
     16     -21.0988      2.00000
     17     -21.0974      2.00000
     18     -21.0809      2.00000
     19     -21.0205      2.00000
     20     -21.0107      2.00000
     21     -20.9556      2.00000
     22     -20.8777      2.00000
     23     -20.8735      2.00000
     24     -20.7797      2.00000
     25     -20.7690      2.00000
     26     -20.7088      2.00000
     27     -20.6420      2.00000
     28     -20.5750      2.00000
     29     -20.5440      2.00000
     30     -20.5100      2.00000
     31     -20.4160      2.00000
     32     -20.4109      2.00000
     33     -20.3836      2.00000
     34     -20.3646      2.00000
     35     -20.3254      2.00000
     36     -20.3215      2.00000
     37     -20.3050      2.00000
     38     -20.2493      2.00000
     39     -20.2022      2.00000
     40     -20.1575      2.00000
     41     -20.1450      2.00000
     42     -20.1305      2.00000
     43     -20.1215      2.00000
     44     -20.0759      2.00000
     45     -20.0638      2.00000
     46     -20.0333      2.00000
     47     -20.0018      2.00000
     48     -19.9737      2.00000
     49     -19.9606      2.00000
     50     -19.9522      2.00000
     51     -19.9138      2.00000
     52     -19.9071      2.00000
     53     -19.8854      2.00000
     54     -19.8565      2.00000
     55     -19.8500      2.00000
     56     -19.8107      2.00000
     57     -19.8039      2.00000
     58     -19.7769      2.00000
     59     -19.7641      2.00000
     60     -19.7380      2.00000
     61     -19.7311      2.00000
     62     -19.6898      2.00000
     63     -19.6880      2.00000
     64     -19.6756      2.00000
     65     -19.6536      2.00000
     66     -19.6465      2.00000
     67     -19.5908      2.00000
     68     -19.5689      2.00000
     69     -19.5393      2.00000
     70     -19.5088      2.00000
     71     -11.7200      2.00000
     72     -11.2918      2.00000
     73     -11.1712      2.00000
     74     -10.9902      2.00000
     75     -10.9386      2.00000
     76     -10.9145      2.00000
     77     -10.8820      2.00000
     78     -10.7795      2.00000
     79     -10.7667      2.00000
     80     -10.7418      2.00000
     81     -10.5023      2.00000
     82     -10.1091      2.00000
     83     -10.0013      2.00000
     84      -9.9739      2.00000
     85      -9.9662      2.00000
     86      -9.9544      2.00000
     87      -9.9367      2.00000
     88      -9.8733      2.00000
     89      -9.8619      2.00000
     90      -9.7258      2.00000
     91      -9.6508      2.00000
     92      -9.5317      2.00000
     93      -9.1681      2.00000
     94      -9.0716      2.00000
     95      -8.9566      2.00000
     96      -8.9272      2.00000
     97      -8.8609      2.00000
     98      -8.8229      2.00000
     99      -8.7735      2.00000
    100      -8.7391      2.00000
    101      -8.7213      2.00000
    102      -8.6388      2.00000
    103      -8.5918      2.00000
    104      -8.5184      2.00000
    105      -8.4653      2.00000
    106      -8.3810      2.00000
    107      -8.3315      2.00000
    108      -8.2668      2.00000
    109      -8.1773      2.00000
    110      -8.1213      2.00000
    111      -8.1160      2.00000
    112      -8.0439      2.00000
    113      -8.0220      2.00000
    114      -7.9982      2.00000
    115      -7.9887      2.00000
    116      -7.9624      2.00000
    117      -7.9479      2.00000
    118      -7.9150      2.00000
    119      -7.8952      2.00000
    120      -7.8826      2.00000
    121      -7.8658      2.00000
    122      -7.8402      2.00000
    123      -7.8126      2.00000
    124      -7.7863      2.00000
    125      -7.7354      2.00000
    126      -7.6928      2.00000
    127      -7.6829      2.00000
    128      -7.6377      2.00000
    129      -7.6036      2.00000
    130      -7.5488      2.00000
    131      -7.5386      2.00000
    132      -7.4807      2.00000
    133      -7.4769      2.00000
    134      -7.4633      2.00000
    135      -7.4184      2.00000
    136      -7.3671      2.00000
    137      -7.2735      2.00000
    138      -7.2290      2.00000
    139      -7.1638      2.00000
    140      -7.1384      2.00000
    141      -6.9508      2.00000
    142      -6.6505      2.00000
    143      -6.2502      2.00000
    144      -6.0049      2.00000
    145      -5.9260      2.00000
    146      -5.8107      2.00000
    147      -5.7455      2.00000
    148      -5.7317      2.00000
    149      -5.6869      2.00000
    150      -5.6626      2.00000
    151      -5.6216      2.00000
    152      -5.6112      2.00000
    153      -5.5596      2.00000
    154      -5.5158      2.00000
    155      -5.5064      2.00000
    156      -5.4724      2.00000
    157      -5.4551      2.00000
    158      -5.4421      2.00000
    159      -5.3921      2.00000
    160      -5.3873      2.00000
    161      -5.3727      2.00000
    162      -5.3588      2.00000
    163      -5.3479      2.00000
    164      -5.3099      2.00000
    165      -5.2396      2.00000
    166      -5.2390      2.00000
    167      -5.2051      2.00000
    168      -5.1794      2.00000
    169      -5.0972      2.00000
    170      -5.0608      2.00000
    171      -5.0445      2.00000
    172      -5.0356      2.00000
    173      -5.0203      2.00000
    174      -5.0010      2.00000
    175      -4.9779      2.00000
    176      -4.9339      2.00000
    177      -4.9166      2.00000
    178      -4.9010      2.00000
    179      -4.8681      2.00000
    180      -4.8527      2.00000
    181      -4.8290      2.00000
    182      -4.8190      2.00000
    183      -4.7965      2.00000
    184      -4.7696      2.00000
    185      -4.7363      2.00000
    186      -4.7323      2.00000
    187      -4.7009      2.00000
    188      -4.6963      2.00000
    189      -4.6840      2.00000
    190      -4.6509      2.00000
    191      -4.6389      2.00000
    192      -4.6043      2.00000
    193      -4.5851      2.00000
    194      -4.5814      2.00000
    195      -4.5306      2.00000
    196      -4.5080      2.00000
    197      -4.4960      2.00000
    198      -4.4621      2.00000
    199      -4.4470      2.00000
    200      -4.4254      2.00000
    201      -4.4007      2.00000
    202      -4.3872      2.00000
    203      -4.3513      2.00000
    204      -4.3305      2.00000
    205      -4.3176      2.00000
    206      -4.2913      2.00000
    207      -4.2769      2.00000
    208      -4.2471      2.00000
    209      -4.2388      2.00000
    210      -4.2138      2.00000
    211      -4.1771      2.00000
    212      -4.1475      2.00000
    213      -4.1334      2.00000
    214      -4.1193      2.00000
    215      -4.0826      2.00000
    216      -4.0423      2.00000
    217      -4.0220      2.00000
    218      -3.9744      2.00000
    219      -3.9531      2.00000
    220      -3.9294      2.00000
    221      -3.9115      2.00000
    222      -3.9029      2.00000
    223      -3.8613      2.00000
    224      -3.8486      2.00000
    225      -3.8395      2.00000
    226      -3.8286      2.00000
    227      -3.8064      2.00000
    228      -3.7788      2.00000
    229      -3.7438      2.00000
    230      -3.7312      2.00000
    231      -3.7089      2.00000
    232      -3.6965      2.00000
    233      -3.6657      2.00000
    234      -3.6527      2.00000
    235      -3.6091      2.00000
    236      -3.6055      2.00000
    237      -3.5713      2.00000
    238      -3.5568      2.00000
    239      -3.5397      2.00000
    240      -3.4955      2.00000
    241      -3.4793      2.00000
    242      -3.4696      2.00000
    243      -3.4330      2.00000
    244      -3.4279      2.00000
    245      -3.4113      2.00000
    246      -3.3818      2.00000
    247      -3.3765      2.00000
    248      -3.3402      2.00000
    249      -3.3088      2.00000
    250      -3.3014      2.00000
    251      -3.2778      2.00000
    252      -3.2413      2.00000
    253      -3.2201      2.00000
    254      -3.1984      2.00000
    255      -3.1924      2.00000
    256      -3.1734      2.00000
    257      -3.1507      2.00000
    258      -3.1314      2.00000
    259      -3.0988      2.00000
    260      -3.0765      2.00000
    261      -3.0669      2.00000
    262      -3.0515      2.00000
    263      -3.0303      2.00000
    264      -3.0043      2.00000
    265      -2.9845      2.00000
    266      -2.9726      2.00000
    267      -2.9643      2.00000
    268      -2.9423      2.00000
    269      -2.8661      2.00000
    270      -2.8397      2.00000
    271      -2.8063      2.00000
    272      -2.7464      2.00000
    273      -2.7094      2.00000
    274      -2.6884      2.00000
    275      -2.6555      2.00000
    276      -2.5534      2.00000
    277      -2.4954      2.00000
    278      -2.4716      2.00000
    279      -2.4179      2.00000
    280      -1.5052      2.00009
    281       2.5127     -0.00000
    282       3.1392     -0.00000
    283       3.6032     -0.00000
    284       3.9035     -0.00000
    285       4.3463      0.00000
    286       4.4722      0.00000
    287       4.5031      0.00000
    288       4.5509      0.00000
    289       4.5907      0.00000
    290       4.7953      0.00000
    291       4.8240      0.00000
    292       4.9618      0.00000
    293       5.1642      0.00000
    294       5.1958      0.00000
    295       5.2399      0.00000
    296       5.2943      0.00000
    297       5.3479      0.00000
    298       5.3793      0.00000
    299       5.4286      0.00000
    300       5.4671      0.00000
    301       5.5893      0.00000
    302       5.6181      0.00000
    303       5.7028      0.00000
    304       5.7229      0.00000
    305       5.8562      0.00000
    306       5.8928      0.00000
    307       5.9375      0.00000
    308       6.0001      0.00000
    309       6.0572      0.00000
    310       6.1007      0.00000
    311       6.1957      0.00000
    312       6.2280      0.00000
    313       6.2408      0.00000
    314       6.2446      0.00000
    315       6.3260      0.00000
    316       6.3528      0.00000
    317       6.3654      0.00000
    318       6.4143      0.00000
    319       6.4235      0.00000
    320       6.4807      0.00000
    321       6.5324      0.00000
    322       6.5487      0.00000
    323       6.5811      0.00000
    324       6.5923      0.00000
    325       6.6359      0.00000
    326       6.6483      0.00000
    327       6.6596      0.00000
    328       6.7622      0.00000
    329       6.7664      0.00000
    330       6.7986      0.00000
    331       6.8076      0.00000
    332       6.8292      0.00000
    333       6.8622      0.00000
    334       6.8797      0.00000
    335       6.9019      0.00000
    336       6.9265      0.00000
    337       6.9587      0.00000
    338       7.0007      0.00000
    339       7.0437      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4252      2.00000
      2     -21.9368      2.00000
      3     -21.8000      2.00000
      4     -21.6964      2.00000
      5     -21.6682      2.00000
      6     -21.5925      2.00000
      7     -21.5465      2.00000
      8     -21.5014      2.00000
      9     -21.4283      2.00000
     10     -21.3779      2.00000
     11     -21.3413      2.00000
     12     -21.3102      2.00000
     13     -21.2880      2.00000
     14     -21.2833      2.00000
     15     -21.2562      2.00000
     16     -21.2349      2.00000
     17     -21.1924      2.00000
     18     -21.1728      2.00000
     19     -20.9634      2.00000
     20     -20.9524      2.00000
     21     -20.8510      2.00000
     22     -20.8216      2.00000
     23     -20.7891      2.00000
     24     -20.7776      2.00000
     25     -20.6921      2.00000
     26     -20.6759      2.00000
     27     -20.6426      2.00000
     28     -20.6031      2.00000
     29     -20.5877      2.00000
     30     -20.5130      2.00000
     31     -20.4463      2.00000
     32     -20.4175      2.00000
     33     -20.3957      2.00000
     34     -20.3448      2.00000
     35     -20.3157      2.00000
     36     -20.2706      2.00000
     37     -20.2375      2.00000
     38     -20.2309      2.00000
     39     -20.2117      2.00000
     40     -20.1974      2.00000
     41     -20.1693      2.00000
     42     -20.1287      2.00000
     43     -20.0913      2.00000
     44     -20.0771      2.00000
     45     -20.0323      2.00000
     46     -20.0223      2.00000
     47     -20.0115      2.00000
     48     -19.9862      2.00000
     49     -19.9709      2.00000
     50     -19.9575      2.00000
     51     -19.9162      2.00000
     52     -19.9140      2.00000
     53     -19.8905      2.00000
     54     -19.8736      2.00000
     55     -19.8498      2.00000
     56     -19.8197      2.00000
     57     -19.8125      2.00000
     58     -19.7696      2.00000
     59     -19.7558      2.00000
     60     -19.7455      2.00000
     61     -19.7353      2.00000
     62     -19.7291      2.00000
     63     -19.7209      2.00000
     64     -19.6891      2.00000
     65     -19.6618      2.00000
     66     -19.6423      2.00000
     67     -19.5915      2.00000
     68     -19.5596      2.00000
     69     -19.5383      2.00000
     70     -19.5081      2.00000
     71     -11.5067      2.00000
     72     -11.3856      2.00000
     73     -11.2125      2.00000
     74     -11.0775      2.00000
     75     -10.9902      2.00000
     76     -10.9195      2.00000
     77     -10.7004      2.00000
     78     -10.6546      2.00000
     79     -10.6001      2.00000
     80     -10.5799      2.00000
     81     -10.5707      2.00000
     82     -10.5134      2.00000
     83     -10.4247      2.00000
     84     -10.3526      2.00000
     85     -10.0256      2.00000
     86      -9.9513      2.00000
     87      -9.8738      2.00000
     88      -9.7727      2.00000
     89      -9.6405      2.00000
     90      -9.3239      2.00000
     91      -9.2679      2.00000
     92      -9.2178      2.00000
     93      -9.1833      2.00000
     94      -9.1728      2.00000
     95      -9.1606      2.00000
     96      -9.1108      2.00000
     97      -9.0727      2.00000
     98      -8.9430      2.00000
     99      -8.7749      2.00000
    100      -8.7323      2.00000
    101      -8.7264      2.00000
    102      -8.6678      2.00000
    103      -8.6196      2.00000
    104      -8.5414      2.00000
    105      -8.4809      2.00000
    106      -8.3643      2.00000
    107      -8.2676      2.00000
    108      -8.2493      2.00000
    109      -8.1607      2.00000
    110      -8.1244      2.00000
    111      -8.0775      2.00000
    112      -8.0259      2.00000
    113      -8.0246      2.00000
    114      -8.0084      2.00000
    115      -7.9931      2.00000
    116      -7.9571      2.00000
    117      -7.9283      2.00000
    118      -7.9112      2.00000
    119      -7.8751      2.00000
    120      -7.8582      2.00000
    121      -7.8316      2.00000
    122      -7.8019      2.00000
    123      -7.7757      2.00000
    124      -7.7427      2.00000
    125      -7.7385      2.00000
    126      -7.7120      2.00000
    127      -7.6976      2.00000
    128      -7.6612      2.00000
    129      -7.6336      2.00000
    130      -7.5653      2.00000
    131      -7.5607      2.00000
    132      -7.5155      2.00000
    133      -7.4995      2.00000
    134      -7.4556      2.00000
    135      -7.4275      2.00000
    136      -7.4104      2.00000
    137      -7.3289      2.00000
    138      -7.1988      2.00000
    139      -7.1619      2.00000
    140      -7.1099      2.00000
    141      -6.9363      2.00000
    142      -6.6917      2.00000
    143      -6.1760      2.00000
    144      -6.0219      2.00000
    145      -5.9237      2.00000
    146      -5.8248      2.00000
    147      -5.7658      2.00000
    148      -5.7191      2.00000
    149      -5.6961      2.00000
    150      -5.6741      2.00000
    151      -5.6484      2.00000
    152      -5.6153      2.00000
    153      -5.5666      2.00000
    154      -5.5293      2.00000
    155      -5.5138      2.00000
    156      -5.4590      2.00000
    157      -5.4285      2.00000
    158      -5.3834      2.00000
    159      -5.3516      2.00000
    160      -5.3466      2.00000
    161      -5.3269      2.00000
    162      -5.3104      2.00000
    163      -5.2842      2.00000
    164      -5.2466      2.00000
    165      -5.2438      2.00000
    166      -5.2078      2.00000
    167      -5.1845      2.00000
    168      -5.1656      2.00000
    169      -5.1344      2.00000
    170      -5.1179      2.00000
    171      -5.1133      2.00000
    172      -5.0696      2.00000
    173      -5.0521      2.00000
    174      -5.0459      2.00000
    175      -5.0040      2.00000
    176      -4.9915      2.00000
    177      -4.9758      2.00000
    178      -4.9531      2.00000
    179      -4.9289      2.00000
    180      -4.8797      2.00000
    181      -4.8389      2.00000
    182      -4.8177      2.00000
    183      -4.7958      2.00000
    184      -4.7590      2.00000
    185      -4.7413      2.00000
    186      -4.7221      2.00000
    187      -4.6839      2.00000
    188      -4.6767      2.00000
    189      -4.6486      2.00000
    190      -4.6242      2.00000
    191      -4.6153      2.00000
    192      -4.5820      2.00000
    193      -4.5379      2.00000
    194      -4.5181      2.00000
    195      -4.5081      2.00000
    196      -4.4898      2.00000
    197      -4.4749      2.00000
    198      -4.4600      2.00000
    199      -4.4375      2.00000
    200      -4.4300      2.00000
    201      -4.3861      2.00000
    202      -4.3587      2.00000
    203      -4.3486      2.00000
    204      -4.3318      2.00000
    205      -4.2934      2.00000
    206      -4.2811      2.00000
    207      -4.2655      2.00000
    208      -4.2367      2.00000
    209      -4.2308      2.00000
    210      -4.2065      2.00000
    211      -4.1578      2.00000
    212      -4.1525      2.00000
    213      -4.1289      2.00000
    214      -4.0998      2.00000
    215      -4.0815      2.00000
    216      -4.0695      2.00000
    217      -4.0582      2.00000
    218      -4.0470      2.00000
    219      -3.9901      2.00000
    220      -3.9547      2.00000
    221      -3.9096      2.00000
    222      -3.8735      2.00000
    223      -3.8594      2.00000
    224      -3.8555      2.00000
    225      -3.8307      2.00000
    226      -3.8182      2.00000
    227      -3.8132      2.00000
    228      -3.8056      2.00000
    229      -3.7839      2.00000
    230      -3.7337      2.00000
    231      -3.7302      2.00000
    232      -3.7205      2.00000
    233      -3.6766      2.00000
    234      -3.6709      2.00000
    235      -3.6562      2.00000
    236      -3.6187      2.00000
    237      -3.5997      2.00000
    238      -3.5670      2.00000
    239      -3.5394      2.00000
    240      -3.5143      2.00000
    241      -3.4921      2.00000
    242      -3.4785      2.00000
    243      -3.4266      2.00000
    244      -3.4195      2.00000
    245      -3.3703      2.00000
    246      -3.3669      2.00000
    247      -3.3389      2.00000
    248      -3.3283      2.00000
    249      -3.3003      2.00000
    250      -3.2925      2.00000
    251      -3.2760      2.00000
    252      -3.2579      2.00000
    253      -3.2164      2.00000
    254      -3.1918      2.00000
    255      -3.1707      2.00000
    256      -3.1657      2.00000
    257      -3.1311      2.00000
    258      -3.1095      2.00000
    259      -3.0831      2.00000
    260      -3.0762      2.00000
    261      -3.0647      2.00000
    262      -3.0479      2.00000
    263      -3.0285      2.00000
    264      -3.0007      2.00000
    265      -2.9870      2.00000
    266      -2.9780      2.00000
    267      -2.9484      2.00000
    268      -2.9225      2.00000
    269      -2.8786      2.00000
    270      -2.8738      2.00000
    271      -2.8068      2.00000
    272      -2.7793      2.00000
    273      -2.7282      2.00000
    274      -2.6552      2.00000
    275      -2.6251      2.00000
    276      -2.5774      2.00000
    277      -2.5070      2.00000
    278      -2.4768      2.00000
    279      -2.4587      2.00000
    280      -1.5049      1.99950
    281       2.8080     -0.00000
    282       3.5117     -0.00000
    283       3.6560     -0.00000
    284       3.6926     -0.00000
    285       3.9474     -0.00000
    286       4.1674      0.00000
    287       4.2993      0.00000
    288       4.7167      0.00000
    289       4.7582      0.00000
    290       4.7733      0.00000
    291       4.7883      0.00000
    292       4.8363      0.00000
    293       4.9078      0.00000
    294       5.0892      0.00000
    295       5.1110      0.00000
    296       5.2531      0.00000
    297       5.3492      0.00000
    298       5.4382      0.00000
    299       5.5532      0.00000
    300       5.6239      0.00000
    301       5.6756      0.00000
    302       5.7117      0.00000
    303       5.7624      0.00000
    304       5.7845      0.00000
    305       5.8138      0.00000
    306       5.8944      0.00000
    307       5.9940      0.00000
    308       6.0405      0.00000
    309       6.0788      0.00000
    310       6.1145      0.00000
    311       6.1452      0.00000
    312       6.1768      0.00000
    313       6.2493      0.00000
    314       6.2963      0.00000
    315       6.3038      0.00000
    316       6.3575      0.00000
    317       6.4087      0.00000
    318       6.4396      0.00000
    319       6.5135      0.00000
    320       6.5269      0.00000
    321       6.5450      0.00000
    322       6.5921      0.00000
    323       6.6161      0.00000
    324       6.6358      0.00000
    325       6.6553      0.00000
    326       6.6898      0.00000
    327       6.7324      0.00000
    328       6.7518      0.00000
    329       6.7823      0.00000
    330       6.7989      0.00000
    331       6.8216      0.00000
    332       6.8472      0.00000
    333       6.8729      0.00000
    334       6.8852      0.00000
    335       6.9047      0.00000
    336       6.9369      0.00000
    337       6.9563      0.00000
    338       6.9675      0.00000
    339       6.9958      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4303      2.00000
      2     -21.8792      2.00000
      3     -21.8104      2.00000
      4     -21.7420      2.00000
      5     -21.7039      2.00000
      6     -21.5711      2.00000
      7     -21.5452      2.00000
      8     -21.4844      2.00000
      9     -21.4358      2.00000
     10     -21.3663      2.00000
     11     -21.3587      2.00000
     12     -21.3241      2.00000
     13     -21.2868      2.00000
     14     -21.2839      2.00000
     15     -21.2539      2.00000
     16     -21.2234      2.00000
     17     -21.1979      2.00000
     18     -21.0753      2.00000
     19     -20.9877      2.00000
     20     -20.9703      2.00000
     21     -20.8861      2.00000
     22     -20.8672      2.00000
     23     -20.7903      2.00000
     24     -20.7520      2.00000
     25     -20.7111      2.00000
     26     -20.6938      2.00000
     27     -20.6316      2.00000
     28     -20.5813      2.00000
     29     -20.5690      2.00000
     30     -20.5354      2.00000
     31     -20.4711      2.00000
     32     -20.4064      2.00000
     33     -20.3900      2.00000
     34     -20.3653      2.00000
     35     -20.3155      2.00000
     36     -20.2603      2.00000
     37     -20.2379      2.00000
     38     -20.2289      2.00000
     39     -20.2119      2.00000
     40     -20.2063      2.00000
     41     -20.1660      2.00000
     42     -20.1218      2.00000
     43     -20.0872      2.00000
     44     -20.0436      2.00000
     45     -20.0331      2.00000
     46     -20.0221      2.00000
     47     -19.9988      2.00000
     48     -19.9747      2.00000
     49     -19.9463      2.00000
     50     -19.9270      2.00000
     51     -19.9140      2.00000
     52     -19.8983      2.00000
     53     -19.8841      2.00000
     54     -19.8675      2.00000
     55     -19.8457      2.00000
     56     -19.8423      2.00000
     57     -19.8247      2.00000
     58     -19.7862      2.00000
     59     -19.7767      2.00000
     60     -19.7686      2.00000
     61     -19.7571      2.00000
     62     -19.7438      2.00000
     63     -19.6819      2.00000
     64     -19.6589      2.00000
     65     -19.6427      2.00000
     66     -19.6209      2.00000
     67     -19.6120      2.00000
     68     -19.5909      2.00000
     69     -19.5836      2.00000
     70     -19.4980      2.00000
     71     -11.5396      2.00000
     72     -11.4393      2.00000
     73     -11.2151      2.00000
     74     -11.0548      2.00000
     75     -10.8847      2.00000
     76     -10.8808      2.00000
     77     -10.7464      2.00000
     78     -10.6646      2.00000
     79     -10.6006      2.00000
     80     -10.5256      2.00000
     81     -10.5149      2.00000
     82     -10.5004      2.00000
     83     -10.4717      2.00000
     84     -10.4540      2.00000
     85      -9.9866      2.00000
     86      -9.9401      2.00000
     87      -9.9111      2.00000
     88      -9.8580      2.00000
     89      -9.4204      2.00000
     90      -9.3454      2.00000
     91      -9.3236      2.00000
     92      -9.2614      2.00000
     93      -9.2155      2.00000
     94      -9.1928      2.00000
     95      -9.1246      2.00000
     96      -9.1047      2.00000
     97      -9.0908      2.00000
     98      -8.8804      2.00000
     99      -8.8404      2.00000
    100      -8.7016      2.00000
    101      -8.6072      2.00000
    102      -8.5558      2.00000
    103      -8.4702      2.00000
    104      -8.4534      2.00000
    105      -8.4212      2.00000
    106      -8.3904      2.00000
    107      -8.3654      2.00000
    108      -8.3550      2.00000
    109      -8.3139      2.00000
    110      -8.2685      2.00000
    111      -8.1683      2.00000
    112      -8.1420      2.00000
    113      -8.0733      2.00000
    114      -8.0211      2.00000
    115      -7.9975      2.00000
    116      -7.9635      2.00000
    117      -7.9261      2.00000
    118      -7.8730      2.00000
    119      -7.8503      2.00000
    120      -7.8285      2.00000
    121      -7.8186      2.00000
    122      -7.7934      2.00000
    123      -7.7672      2.00000
    124      -7.7477      2.00000
    125      -7.7268      2.00000
    126      -7.7139      2.00000
    127      -7.6838      2.00000
    128      -7.6396      2.00000
    129      -7.6073      2.00000
    130      -7.6033      2.00000
    131      -7.5787      2.00000
    132      -7.5141      2.00000
    133      -7.4986      2.00000
    134      -7.4931      2.00000
    135      -7.3829      2.00000
    136      -7.3673      2.00000
    137      -7.3501      2.00000
    138      -7.2146      2.00000
    139      -7.1631      2.00000
    140      -7.1433      2.00000
    141      -6.9612      2.00000
    142      -6.6452      2.00000
    143      -6.2009      2.00000
    144      -6.0230      2.00000
    145      -5.9283      2.00000
    146      -5.8635      2.00000
    147      -5.7490      2.00000
    148      -5.6705      2.00000
    149      -5.6462      2.00000
    150      -5.5985      2.00000
    151      -5.5894      2.00000
    152      -5.5680      2.00000
    153      -5.5476      2.00000
    154      -5.5354      2.00000
    155      -5.5041      2.00000
    156      -5.4713      2.00000
    157      -5.4521      2.00000
    158      -5.4167      2.00000
    159      -5.3994      2.00000
    160      -5.3794      2.00000
    161      -5.3492      2.00000
    162      -5.3203      2.00000
    163      -5.2976      2.00000
    164      -5.2440      2.00000
    165      -5.2069      2.00000
    166      -5.1751      2.00000
    167      -5.1707      2.00000
    168      -5.1497      2.00000
    169      -5.1302      2.00000
    170      -5.1044      2.00000
    171      -5.0787      2.00000
    172      -5.0659      2.00000
    173      -5.0359      2.00000
    174      -5.0164      2.00000
    175      -4.9923      2.00000
    176      -4.9603      2.00000
    177      -4.9377      2.00000
    178      -4.9234      2.00000
    179      -4.8993      2.00000
    180      -4.8610      2.00000
    181      -4.8380      2.00000
    182      -4.8109      2.00000
    183      -4.8027      2.00000
    184      -4.7709      2.00000
    185      -4.7639      2.00000
    186      -4.7485      2.00000
    187      -4.7246      2.00000
    188      -4.6876      2.00000
    189      -4.6797      2.00000
    190      -4.6437      2.00000
    191      -4.6413      2.00000
    192      -4.6051      2.00000
    193      -4.5944      2.00000
    194      -4.5690      2.00000
    195      -4.5491      2.00000
    196      -4.5158      2.00000
    197      -4.4872      2.00000
    198      -4.4581      2.00000
    199      -4.4490      2.00000
    200      -4.4097      2.00000
    201      -4.3763      2.00000
    202      -4.3508      2.00000
    203      -4.3388      2.00000
    204      -4.3123      2.00000
    205      -4.2801      2.00000
    206      -4.2621      2.00000
    207      -4.2348      2.00000
    208      -4.2158      2.00000
    209      -4.2012      2.00000
    210      -4.1584      2.00000
    211      -4.1439      2.00000
    212      -4.1286      2.00000
    213      -4.1227      2.00000
    214      -4.0948      2.00000
    215      -4.0680      2.00000
    216      -4.0594      2.00000
    217      -4.0310      2.00000
    218      -4.0140      2.00000
    219      -4.0061      2.00000
    220      -3.9828      2.00000
    221      -3.9782      2.00000
    222      -3.9332      2.00000
    223      -3.9304      2.00000
    224      -3.9049      2.00000
    225      -3.8892      2.00000
    226      -3.8502      2.00000
    227      -3.8172      2.00000
    228      -3.7959      2.00000
    229      -3.7426      2.00000
    230      -3.7216      2.00000
    231      -3.7047      2.00000
    232      -3.6874      2.00000
    233      -3.6829      2.00000
    234      -3.6614      2.00000
    235      -3.6131      2.00000
    236      -3.5931      2.00000
    237      -3.5890      2.00000
    238      -3.5762      2.00000
    239      -3.5088      2.00000
    240      -3.4769      2.00000
    241      -3.4752      2.00000
    242      -3.4431      2.00000
    243      -3.4310      2.00000
    244      -3.4114      2.00000
    245      -3.4055      2.00000
    246      -3.3739      2.00000
    247      -3.3416      2.00000
    248      -3.3180      2.00000
    249      -3.3011      2.00000
    250      -3.2900      2.00000
    251      -3.2623      2.00000
    252      -3.2473      2.00000
    253      -3.2308      2.00000
    254      -3.2095      2.00000
    255      -3.1969      2.00000
    256      -3.1722      2.00000
    257      -3.1499      2.00000
    258      -3.1316      2.00000
    259      -3.1204      2.00000
    260      -3.0950      2.00000
    261      -3.0793      2.00000
    262      -3.0700      2.00000
    263      -3.0368      2.00000
    264      -2.9906      2.00000
    265      -2.9705      2.00000
    266      -2.9541      2.00000
    267      -2.9473      2.00000
    268      -2.9140      2.00000
    269      -2.8941      2.00000
    270      -2.8745      2.00000
    271      -2.8613      2.00000
    272      -2.7599      2.00000
    273      -2.7026      2.00000
    274      -2.6745      2.00000
    275      -2.6160      2.00000
    276      -2.6054      2.00000
    277      -2.5038      2.00000
    278      -2.4733      2.00000
    279      -2.4397      2.00000
    280      -1.5054      2.00057
    281       3.0094     -0.00000
    282       3.2013     -0.00000
    283       3.6305     -0.00000
    284       3.6756     -0.00000
    285       4.0681      0.00000
    286       4.0993      0.00000
    287       4.2796      0.00000
    288       4.5906      0.00000
    289       4.7503      0.00000
    290       4.7811      0.00000
    291       4.8067      0.00000
    292       4.8343      0.00000
    293       5.0651      0.00000
    294       5.1466      0.00000
    295       5.2696      0.00000
    296       5.3107      0.00000
    297       5.3778      0.00000
    298       5.4533      0.00000
    299       5.5016      0.00000
    300       5.5825      0.00000
    301       5.6501      0.00000
    302       5.6594      0.00000
    303       5.6977      0.00000
    304       5.7575      0.00000
    305       5.8846      0.00000
    306       5.9114      0.00000
    307       5.9280      0.00000
    308       5.9716      0.00000
    309       6.0287      0.00000
    310       6.0709      0.00000
    311       6.1342      0.00000
    312       6.2264      0.00000
    313       6.2552      0.00000
    314       6.2969      0.00000
    315       6.3567      0.00000
    316       6.3812      0.00000
    317       6.4135      0.00000
    318       6.4634      0.00000
    319       6.4789      0.00000
    320       6.4904      0.00000
    321       6.5297      0.00000
    322       6.5352      0.00000
    323       6.6045      0.00000
    324       6.6310      0.00000
    325       6.6487      0.00000
    326       6.6708      0.00000
    327       6.7105      0.00000
    328       6.7312      0.00000
    329       6.7626      0.00000
    330       6.8011      0.00000
    331       6.8089      0.00000
    332       6.8380      0.00000
    333       6.8705      0.00000
    334       6.9094      0.00000
    335       6.9373      0.00000
    336       6.9658      0.00000
    337       6.9712      0.00000
    338       7.0358      0.00000
    339       7.0899      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4144      2.00000
      2     -21.9063      2.00000
      3     -21.7789      2.00000
      4     -21.7257      2.00000
      5     -21.6677      2.00000
      6     -21.6214      2.00000
      7     -21.5564      2.00000
      8     -21.4952      2.00000
      9     -21.4716      2.00000
     10     -21.4315      2.00000
     11     -21.3806      2.00000
     12     -21.3556      2.00000
     13     -21.2949      2.00000
     14     -21.2640      2.00000
     15     -21.2100      2.00000
     16     -21.1745      2.00000
     17     -21.1329      2.00000
     18     -21.0796      2.00000
     19     -21.0596      2.00000
     20     -20.9516      2.00000
     21     -20.9331      2.00000
     22     -20.9027      2.00000
     23     -20.8029      2.00000
     24     -20.7536      2.00000
     25     -20.7090      2.00000
     26     -20.6611      2.00000
     27     -20.6293      2.00000
     28     -20.5471      2.00000
     29     -20.5048      2.00000
     30     -20.4667      2.00000
     31     -20.4425      2.00000
     32     -20.4027      2.00000
     33     -20.3884      2.00000
     34     -20.3770      2.00000
     35     -20.3248      2.00000
     36     -20.3073      2.00000
     37     -20.2461      2.00000
     38     -20.1951      2.00000
     39     -20.1705      2.00000
     40     -20.1281      2.00000
     41     -20.1090      2.00000
     42     -20.1006      2.00000
     43     -20.0894      2.00000
     44     -20.0694      2.00000
     45     -20.0556      2.00000
     46     -20.0481      2.00000
     47     -20.0265      2.00000
     48     -19.9956      2.00000
     49     -19.9735      2.00000
     50     -19.9410      2.00000
     51     -19.9278      2.00000
     52     -19.9120      2.00000
     53     -19.8936      2.00000
     54     -19.8713      2.00000
     55     -19.8500      2.00000
     56     -19.8368      2.00000
     57     -19.8269      2.00000
     58     -19.7953      2.00000
     59     -19.7750      2.00000
     60     -19.7555      2.00000
     61     -19.7476      2.00000
     62     -19.7389      2.00000
     63     -19.7344      2.00000
     64     -19.7181      2.00000
     65     -19.6293      2.00000
     66     -19.6123      2.00000
     67     -19.6053      2.00000
     68     -19.5915      2.00000
     69     -19.5817      2.00000
     70     -19.4965      2.00000
     71     -11.3914      2.00000
     72     -11.2187      2.00000
     73     -11.1540      2.00000
     74     -11.1020      2.00000
     75     -11.0657      2.00000
     76     -10.8958      2.00000
     77     -10.8494      2.00000
     78     -10.8183      2.00000
     79     -10.7596      2.00000
     80     -10.7017      2.00000
     81     -10.5001      2.00000
     82     -10.4250      2.00000
     83     -10.3278      2.00000
     84     -10.2910      2.00000
     85     -10.0176      2.00000
     86      -9.9753      2.00000
     87      -9.8485      2.00000
     88      -9.7222      2.00000
     89      -9.5372      2.00000
     90      -9.4543      2.00000
     91      -9.4214      2.00000
     92      -9.2692      2.00000
     93      -9.2524      2.00000
     94      -9.1237      2.00000
     95      -9.0792      2.00000
     96      -8.9728      2.00000
     97      -8.9094      2.00000
     98      -8.8206      2.00000
     99      -8.7892      2.00000
    100      -8.7575      2.00000
    101      -8.7100      2.00000
    102      -8.6720      2.00000
    103      -8.6187      2.00000
    104      -8.4785      2.00000
    105      -8.4413      2.00000
    106      -8.4189      2.00000
    107      -8.3484      2.00000
    108      -8.3307      2.00000
    109      -8.3152      2.00000
    110      -8.2209      2.00000
    111      -8.1367      2.00000
    112      -8.1184      2.00000
    113      -7.9818      2.00000
    114      -7.9768      2.00000
    115      -7.9653      2.00000
    116      -7.9483      2.00000
    117      -7.9195      2.00000
    118      -7.9008      2.00000
    119      -7.8835      2.00000
    120      -7.8469      2.00000
    121      -7.8217      2.00000
    122      -7.8070      2.00000
    123      -7.7748      2.00000
    124      -7.7708      2.00000
    125      -7.7226      2.00000
    126      -7.6876      2.00000
    127      -7.6788      2.00000
    128      -7.6482      2.00000
    129      -7.6404      2.00000
    130      -7.6089      2.00000
    131      -7.5823      2.00000
    132      -7.5112      2.00000
    133      -7.5021      2.00000
    134      -7.4707      2.00000
    135      -7.4478      2.00000
    136      -7.3890      2.00000
    137      -7.3763      2.00000
    138      -7.1733      2.00000
    139      -7.1564      2.00000
    140      -7.1332      2.00000
    141      -6.9539      2.00000
    142      -6.6915      2.00000
    143      -6.1238      2.00000
    144      -6.0154      2.00000
    145      -5.9087      2.00000
    146      -5.8468      2.00000
    147      -5.7466      2.00000
    148      -5.7328      2.00000
    149      -5.6669      2.00000
    150      -5.6160      2.00000
    151      -5.5976      2.00000
    152      -5.5654      2.00000
    153      -5.5479      2.00000
    154      -5.5057      2.00000
    155      -5.5004      2.00000
    156      -5.4803      2.00000
    157      -5.4353      2.00000
    158      -5.4016      2.00000
    159      -5.3707      2.00000
    160      -5.3353      2.00000
    161      -5.3082      2.00000
    162      -5.3037      2.00000
    163      -5.2677      2.00000
    164      -5.2551      2.00000
    165      -5.2324      2.00000
    166      -5.2258      2.00000
    167      -5.1990      2.00000
    168      -5.1707      2.00000
    169      -5.1528      2.00000
    170      -5.1299      2.00000
    171      -5.1085      2.00000
    172      -5.0766      2.00000
    173      -5.0432      2.00000
    174      -5.0126      2.00000
    175      -4.9997      2.00000
    176      -4.9324      2.00000
    177      -4.9212      2.00000
    178      -4.9016      2.00000
    179      -4.8848      2.00000
    180      -4.8512      2.00000
    181      -4.8413      2.00000
    182      -4.8139      2.00000
    183      -4.8053      2.00000
    184      -4.7939      2.00000
    185      -4.7663      2.00000
    186      -4.7556      2.00000
    187      -4.7427      2.00000
    188      -4.7186      2.00000
    189      -4.6794      2.00000
    190      -4.6548      2.00000
    191      -4.6359      2.00000
    192      -4.6067      2.00000
    193      -4.5638      2.00000
    194      -4.5488      2.00000
    195      -4.5216      2.00000
    196      -4.4695      2.00000
    197      -4.4480      2.00000
    198      -4.4219      2.00000
    199      -4.4180      2.00000
    200      -4.3992      2.00000
    201      -4.3706      2.00000
    202      -4.3330      2.00000
    203      -4.3274      2.00000
    204      -4.2933      2.00000
    205      -4.2708      2.00000
    206      -4.2617      2.00000
    207      -4.2303      2.00000
    208      -4.2080      2.00000
    209      -4.1986      2.00000
    210      -4.1893      2.00000
    211      -4.1841      2.00000
    212      -4.1483      2.00000
    213      -4.1419      2.00000
    214      -4.1353      2.00000
    215      -4.1077      2.00000
    216      -4.0532      2.00000
    217      -4.0291      2.00000
    218      -3.9928      2.00000
    219      -3.9779      2.00000
    220      -3.9606      2.00000
    221      -3.9550      2.00000
    222      -3.9335      2.00000
    223      -3.8940      2.00000
    224      -3.8910      2.00000
    225      -3.8703      2.00000
    226      -3.8591      2.00000
    227      -3.8193      2.00000
    228      -3.8080      2.00000
    229      -3.7766      2.00000
    230      -3.7747      2.00000
    231      -3.7323      2.00000
    232      -3.7129      2.00000
    233      -3.6973      2.00000
    234      -3.6738      2.00000
    235      -3.6631      2.00000
    236      -3.6225      2.00000
    237      -3.6033      2.00000
    238      -3.5625      2.00000
    239      -3.5526      2.00000
    240      -3.5273      2.00000
    241      -3.4982      2.00000
    242      -3.4653      2.00000
    243      -3.4549      2.00000
    244      -3.4126      2.00000
    245      -3.3899      2.00000
    246      -3.3457      2.00000
    247      -3.3355      2.00000
    248      -3.3252      2.00000
    249      -3.2849      2.00000
    250      -3.2436      2.00000
    251      -3.2357      2.00000
    252      -3.2196      2.00000
    253      -3.2070      2.00000
    254      -3.1930      2.00000
    255      -3.1830      2.00000
    256      -3.1537      2.00000
    257      -3.1334      2.00000
    258      -3.1234      2.00000
    259      -3.1078      2.00000
    260      -3.0755      2.00000
    261      -3.0638      2.00000
    262      -3.0515      2.00000
    263      -3.0347      2.00000
    264      -2.9880      2.00000
    265      -2.9838      2.00000
    266      -2.9612      2.00000
    267      -2.9346      2.00000
    268      -2.9252      2.00000
    269      -2.8918      2.00000
    270      -2.8778      2.00000
    271      -2.8729      2.00000
    272      -2.7931      2.00000
    273      -2.7249      2.00000
    274      -2.7136      2.00000
    275      -2.5660      2.00000
    276      -2.5497      2.00000
    277      -2.5295      2.00000
    278      -2.5074      2.00000
    279      -2.4928      2.00000
    280      -1.5051      1.99985
    281       3.2294     -0.00000
    282       3.4673     -0.00000
    283       3.8743     -0.00000
    284       4.0469      0.00000
    285       4.0797      0.00000
    286       4.0948      0.00000
    287       4.1139      0.00000
    288       4.1865      0.00000
    289       4.4250      0.00000
    290       4.4770      0.00000
    291       4.6404      0.00000
    292       4.6849      0.00000
    293       4.8123      0.00000
    294       4.9854      0.00000
    295       5.1081      0.00000
    296       5.2185      0.00000
    297       5.3117      0.00000
    298       5.3913      0.00000
    299       5.4704      0.00000
    300       5.6115      0.00000
    301       5.6379      0.00000
    302       5.6535      0.00000
    303       5.6964      0.00000
    304       5.8260      0.00000
    305       5.9523      0.00000
    306       5.9852      0.00000
    307       6.0775      0.00000
    308       6.1158      0.00000
    309       6.1579      0.00000
    310       6.2149      0.00000
    311       6.2684      0.00000
    312       6.3050      0.00000
    313       6.3304      0.00000
    314       6.3661      0.00000
    315       6.3949      0.00000
    316       6.4562      0.00000
    317       6.4773      0.00000
    318       6.5116      0.00000
    319       6.5494      0.00000
    320       6.5546      0.00000
    321       6.5797      0.00000
    322       6.5986      0.00000
    323       6.6722      0.00000
    324       6.7122      0.00000
    325       6.7175      0.00000
    326       6.7508      0.00000
    327       6.7745      0.00000
    328       6.7760      0.00000
    329       6.8140      0.00000
    330       6.8482      0.00000
    331       6.8799      0.00000
    332       6.8995      0.00000
    333       6.9079      0.00000
    334       6.9245      0.00000
    335       6.9465      0.00000
    336       6.9611      0.00000
    337       6.9789      0.00000
    338       7.0018      0.00000
    339       7.0389      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
 19.210  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.412  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.016   0.075  -0.082  -0.008  -0.033
 -7.078   3.881  -0.118  -0.011  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.016  -0.011   0.058   6.440   0.023  -0.015  -2.147  -0.009
  0.075  -0.042  -0.119   0.023   5.975   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57458.79636 57419.82029-69055.47887   -81.40945   409.57656  -157.73428
  Hartree 67398.28953 67120.43688-56769.61213     3.04245   446.53463  -105.75699
  E(xc)   -2610.64804 -2609.16719 -2610.66410     0.59127    -0.13404    -0.40609
  Local  ************************117922.22143    82.07691  -875.03944   231.42083
  n-local  -800.44000  -795.59922  -781.89876   -10.84728    -4.99781     1.03730
  augment   335.33591   332.20345   329.67184     1.02060     1.69285     1.88326
  Kinetic 10529.11499 10478.96101 10437.85509    13.58046    25.31133    26.46452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.9145900    -24.7152910    -44.3083012      8.0549582      2.9440767     -3.0914644
  in kB      -13.6230752    -17.8009816    -31.9126834      5.8015163      2.1204466     -2.2266014
  external PRESSURE =     -21.1122467 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
 -----------------------------------------------------------------------------------------------
   0.475E+01 0.110E+02 0.733E+02   -.429E+01 -.102E+02 -.732E+02   -.441E+00 -.734E+00 -.493E-01   -.165E-04 -.963E-04 -.280E-03
   0.231E+01 0.780E+01 0.231E+03   -.247E+01 -.759E+01 -.231E+03   0.833E-01 -.257E+00 -.308E+00   -.283E-04 -.645E-04 0.144E-03
   0.436E+02 0.565E+02 -.457E+03   -.436E+02 -.574E+02 0.457E+03   -.277E-01 0.948E+00 -.409E-01   0.566E-04 -.279E-03 0.394E-03
   0.243E+01 -.907E+01 0.508E+03   -.276E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.620E-04 0.237E-04 0.172E-03
   0.181E+02 0.671E-01 -.769E+02   -.153E+02 0.128E+01 0.775E+02   -.293E+01 -.826E+00 -.123E+01   -.821E-04 -.458E-04 -.454E-03
   0.815E+01 0.283E+00 0.375E+03   -.797E+01 -.103E+00 -.375E+03   -.184E+00 -.166E+00 0.292E+00   -.607E-04 -.450E-04 0.359E-03
   -.786E+01 0.491E+01 -.215E+03   0.128E+01 -.220E+01 0.215E+03   0.662E+01 -.271E+01 -.874E+00   0.542E-04 -.121E-03 -.161E-03
   -.370E+00 -.151E+00 0.740E+02   0.243E+00 -.869E-01 -.738E+02   0.188E-01 -.254E-02 0.223E-01   -.173E-05 0.578E-04 -.223E-03
   -.330E+00 0.560E+01 0.227E+03   0.203E+00 -.525E+01 -.227E+03   0.889E-01 -.351E+00 -.256E+00   -.341E-05 0.162E-05 0.197E-03
   0.196E+02 -.710E+02 -.465E+03   -.224E+02 0.692E+02 0.462E+03   0.298E+01 0.166E+01 0.284E+01   0.395E-04 0.377E-03 0.843E-03
   0.324E+01 -.146E+02 0.509E+03   -.347E+01 0.172E+02 -.510E+03   0.227E+00 -.261E+01 0.162E+01   0.600E-04 0.256E-03 0.547E-04
   0.976E+01 0.379E+01 -.103E+03   -.926E+01 -.413E+01 0.102E+03   -.176E+00 0.186E+00 0.799E+00   -.144E-03 0.285E-04 -.243E-03
   0.662E+01 -.218E+01 0.373E+03   -.656E+01 0.217E+01 -.374E+03   -.835E-01 -.168E-01 0.381E+00   -.740E-04 0.127E-03 0.333E-03
   0.122E+01 0.217E+02 -.272E+03   -.850E+00 -.205E+02 0.273E+03   -.325E+00 -.133E+01 -.136E+01   -.760E-05 0.756E-04 0.320E-04
   -.396E+01 -.166E+01 0.811E+02   0.402E+01 0.120E+01 -.816E+02   -.356E-01 0.412E+00 0.254E+00   0.643E-04 -.824E-04 -.192E-03
   -.649E+01 0.634E+01 0.227E+03   0.649E+01 -.606E+01 -.227E+03   0.770E-01 -.317E+00 0.248E+00   0.313E-05 -.234E-04 0.160E-03
   -.463E+02 0.856E+02 -.494E+03   0.434E+02 -.819E+02 0.491E+03   0.286E+01 -.370E+01 0.250E+01   -.470E-04 -.183E-03 0.308E-03
   -.597E+01 -.430E+01 0.511E+03   0.557E+01 0.710E+01 -.512E+03   0.444E+00 -.281E+01 0.157E+01   0.156E-05 -.496E-04 0.301E-03
   0.115E+01 -.169E+02 -.647E+02   -.186E+01 0.181E+02 0.643E+02   0.414E+00 -.363E+00 0.193E+00   0.747E-04 -.121E-03 -.447E-03
   -.126E+01 0.711E+00 0.380E+03   0.129E+01 -.681E+00 -.380E+03   -.250E-01 0.331E-01 -.335E+00   -.281E-04 -.372E-04 0.404E-03
   -.114E+02 -.234E+02 -.228E+03   0.141E+02 0.231E+02 0.227E+03   -.264E+01 0.339E+00 0.155E+01   -.134E-04 -.483E-04 -.163E-03
   -.261E+01 -.853E+01 0.743E+02   0.243E+01 0.753E+01 -.740E+02   0.126E+00 0.917E+00 -.203E+00   0.725E-04 0.114E-03 -.269E-03
   -.100E-01 0.451E+01 0.232E+03   0.380E+00 -.429E+01 -.232E+03   -.310E+00 -.197E+00 0.247E+00   -.396E-04 0.246E-04 0.183E-03
   -.388E+02 -.710E+02 -.480E+03   0.342E+02 0.726E+02 0.483E+03   0.454E+01 -.154E+01 -.344E+01   0.298E-04 0.217E-03 0.709E-03
   -.673E+01 -.682E+01 0.512E+03   0.620E+01 0.961E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.418E-05 0.215E-03 0.183E-03
   -.315E+01 0.444E+01 -.103E+03   0.216E+01 -.591E+01 0.101E+03   0.133E+01 0.839E+00 0.233E+01   0.899E-04 0.425E-04 -.334E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.220E+00 0.373E+00 -.670E-01   -.380E-04 0.125E-03 0.397E-03
   -.246E+02 0.138E+02 -.280E+03   0.221E+02 -.148E+02 0.279E+03   0.255E+01 0.105E+01 0.775E+00   0.110E-04 0.414E-04 -.111E-03
   -.241E+02 0.224E+02 -.556E+03   0.276E+02 -.219E+02 0.554E+03   -.338E+01 -.540E+00 0.233E+01   -.221E-04 0.135E-03 0.714E-03
   -.629E+01 0.678E+02 -.573E+03   0.382E+01 -.662E+02 0.570E+03   0.245E+01 -.145E+01 0.281E+01   -.173E-04 -.200E-03 0.637E-03
   0.232E+02 -.244E+02 -.572E+03   -.197E+02 0.246E+02 0.570E+03   -.278E+01 -.547E+00 0.256E+01   -.212E-03 0.324E-03 0.104E-02
   0.768E+02 -.485E+02 0.902E+03   -.966E+02 0.416E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.874E-04 -.351E-03 -.201E-03
   0.520E+02 -.249E+02 -.115E+03   -.623E+02 0.371E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.218E-03 -.240E-03 -.478E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.251E+00   -.781E-05 -.104E-03 0.475E-03
   0.902E+02 0.975E+02 -.345E+03   -.999E+02 -.107E+03 0.326E+03   0.966E+01 0.989E+01 0.189E+02   -.910E-04 -.565E-03 0.243E-03
   -.377E+02 0.794E+02 0.862E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.144E+02   0.956E-04 -.101E-03 -.323E-03
   -.619E+02 -.289E+02 0.695E+02   0.803E+02 0.385E+02 -.785E+02   -.184E+02 -.977E+01 0.894E+01   -.133E-03 -.216E-03 -.632E-03
   -.857E+02 0.650E+01 0.447E+03   0.107E+03 -.907E+01 -.447E+03   -.211E+02 0.250E+01 -.657E-01   -.229E-05 -.110E-03 0.523E-03
   0.282E+02 -.262E+02 -.620E+03   -.207E+02 0.130E+02 0.635E+03   -.746E+01 0.131E+02 -.152E+02   0.646E-05 0.320E-03 0.734E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.716E-04 -.289E-04 0.567E-03
   0.636E+02 -.964E+01 -.924E+02   -.776E+02 0.676E+01 0.769E+02   0.134E+02 0.222E+01 0.167E+02   0.230E-03 -.666E-04 -.819E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.936E-04 -.855E-04 0.498E-03
   0.473E+02 -.901E+02 -.326E+03   -.522E+02 0.108E+03 0.342E+03   0.499E+01 -.178E+02 -.162E+02   -.188E-03 -.506E-04 -.445E-03
   -.214E+02 0.977E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.899E+01   0.116E-04 -.104E-03 -.179E-03
   0.795E+02 0.877E+02 -.865E+03   -.825E+02 -.719E+02 0.897E+03   0.293E+01 -.159E+02 -.313E+02   0.263E-03 -.555E-03 0.749E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.798E-04 -.206E-03 0.196E-04
   -.561E+02 0.109E+03 -.951E+03   0.600E+02 -.116E+03 0.973E+03   -.396E+01 0.732E+01 -.225E+02   0.318E-04 0.697E-04 0.734E-03
   0.901E+02 -.465E+02 0.891E+03   -.116E+03 0.421E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.221E-03 -.338E-03 0.137E-03
   0.729E+02 -.457E+02 -.693E+02   -.883E+02 0.549E+02 0.787E+02   0.151E+02 -.897E+01 -.983E+01   -.139E-03 0.240E-03 -.582E-03
   0.103E+03 -.254E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.437E+00   0.417E-04 0.125E-03 0.520E-03
   -.641E+02 -.136E+02 -.443E+03   0.797E+02 0.109E+01 0.430E+03   -.154E+02 0.126E+02 0.128E+02   0.903E-06 0.586E-03 0.411E-03
   -.456E+02 0.852E+02 0.859E+03   0.398E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.159E+02   0.174E-03 0.406E-03 -.544E-03
   -.520E+02 -.408E+02 0.578E+02   0.665E+02 0.513E+02 -.688E+02   -.145E+02 -.104E+02 0.110E+02   -.179E-03 0.218E-03 -.286E-03
   -.892E+02 0.390E+01 0.446E+03   0.111E+03 -.562E+01 -.446E+03   -.219E+02 0.170E+01 -.191E+00   -.134E-04 0.520E-04 0.560E-03
   -.675E+02 0.796E+02 -.700E+03   0.881E+02 -.873E+02 0.716E+03   -.206E+02 0.768E+01 -.168E+02   -.534E-04 -.211E-03 0.660E-03
   0.988E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.248E+01   -.774E-04 0.271E-03 0.494E-03
   0.477E+02 0.321E+02 -.146E+03   -.593E+02 -.361E+02 0.129E+03   0.117E+02 0.390E+01 0.172E+02   0.140E-03 0.109E-03 -.321E-03
   0.183E+02 -.985E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.376E+01   -.132E-03 0.162E-03 0.392E-03
   0.573E+02 0.126E+02 -.406E+03   -.690E+02 -.105E+02 0.422E+03   0.118E+02 -.218E+01 -.169E+02   -.120E-03 0.100E-03 -.169E-03
   -.356E+02 0.764E+02 0.130E+03   0.450E+02 -.955E+02 -.117E+03   -.934E+01 0.192E+02 -.132E+02   0.468E-04 0.986E-04 -.214E-03
   -.412E+02 -.395E+02 0.344E+03   0.520E+02 0.499E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.593E-04 0.489E-04 0.172E-03
   -.922E+02 -.575E+02 -.952E+03   0.101E+03 0.643E+02 0.976E+03   -.931E+01 -.677E+01 -.246E+02   0.824E-04 0.358E-03 0.140E-02
   0.682E+02 -.482E+02 0.908E+03   -.896E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.640E-05 -.328E-03 -.806E-04
   0.533E+02 -.170E+02 -.117E+03   -.664E+02 0.308E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.234E-03 -.244E-03 -.574E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.955E-04 -.948E-04 0.650E-03
   -.204E+02 0.109E+03 -.351E+03   0.100E+02 -.123E+03 0.333E+03   0.104E+02 0.143E+02 0.186E+02   0.200E-03 -.381E-03 -.103E-03
   -.579E+02 0.822E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.229E-03 -.152E-03 -.134E-03
   -.787E+02 -.457E+02 0.117E+03   0.968E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.881E-04 -.167E-03 -.595E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.123E-04 -.110E-03 0.355E-03
   -.781E+02 -.104E+03 -.498E+03   0.884E+02 0.128E+03 0.492E+03   -.103E+02 -.235E+02 0.617E+01   -.147E-03 -.619E-04 0.449E-03
   0.121E+00 0.701E+02 0.696E+03   0.307E+00 -.869E+02 -.699E+03   -.377E+00 0.168E+02 0.367E+01   0.794E-04 -.743E-04 0.534E-03
   0.779E+01 0.627E+02 -.129E+03   -.120E+02 -.788E+02 0.115E+03   0.529E+01 0.158E+02 0.123E+02   -.256E-03 -.249E-03 -.333E-03
   0.543E+01 -.823E+02 0.642E+03   -.825E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.488E+01   0.426E-04 -.141E-03 0.637E-03
   -.896E+01 -.145E+03 -.320E+03   0.149E+01 0.166E+03 0.334E+03   0.751E+01 -.211E+02 -.139E+02   0.242E-03 0.391E-04 -.403E-03
   -.312E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.134E+03   -.527E+01 0.152E+02 -.118E+02   -.296E-04 -.419E-04 -.641E-04
   0.143E+02 0.208E+03 -.908E+03   -.204E+02 -.232E+03 0.923E+03   0.598E+01 0.241E+02 -.155E+02   -.181E-03 -.543E-03 0.890E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.831E-04 -.174E-03 0.581E-04
   0.739E+02 0.111E+03 -.100E+04   -.871E+02 -.112E+03 0.103E+04   0.133E+02 0.129E+01 -.299E+02   0.943E-04 -.558E-03 0.130E-02
   0.702E+02 -.466E+02 0.904E+03   -.924E+02 0.408E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.857E-04 -.365E-03 0.247E-03
   0.467E+02 -.594E+02 -.112E+03   -.578E+02 0.715E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.270E-03 0.217E-03 -.733E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.556E-04 0.751E-04 0.707E-03
   -.290E+02 0.560E+01 -.494E+03   0.319E+02 -.212E+02 0.484E+03   -.281E+01 0.156E+02 0.106E+02   -.120E-03 0.437E-03 0.577E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.125E-03 0.426E-03 -.240E-03
   -.599E+02 -.360E+02 0.802E+02   0.750E+02 0.480E+02 -.933E+02   -.151E+02 -.119E+02 0.130E+02   0.159E-04 0.166E-03 -.235E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.145E-04 0.135E-03 0.419E-03
   -.107E+03 0.581E+02 -.651E+03   0.126E+03 -.663E+02 0.658E+03   -.182E+02 0.815E+01 -.778E+01   -.543E-04 -.292E-03 0.233E-03
   0.463E+01 0.491E+02 0.701E+03   -.469E+01 -.641E+02 -.705E+03   0.122E+00 0.150E+02 0.389E+01   0.931E-04 0.349E-03 0.408E-03
   0.438E+02 0.630E+02 -.179E+03   -.574E+02 -.772E+02 0.164E+03   0.128E+02 0.146E+02 0.172E+02   -.306E-04 0.238E-03 -.472E-03
   0.110E+01 -.922E+02 0.654E+03   -.328E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.573E-04 0.169E-03 0.496E-03
   0.260E+02 0.175E+02 -.390E+03   -.363E+02 -.112E+02 0.402E+03   0.104E+02 -.635E+01 -.125E+02   0.114E-03 -.146E-04 -.226E-03
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.712E-04 0.119E-03 -.795E-04
   0.382E+02 -.916E+02 -.623E+03   -.490E+02 0.903E+02 0.599E+03   0.109E+02 0.126E+01 0.241E+02   0.782E-04 0.614E-03 0.134E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.684E-04 0.947E-04 0.185E-03
   0.939E+02 -.140E+03 -.863E+03   -.106E+03 0.153E+03 0.879E+03   0.116E+02 -.127E+02 -.155E+02   -.218E-03 0.681E-03 0.164E-02
   -.321E+01 0.944E+02 -.953E+03   0.821E+01 -.994E+02 0.972E+03   -.500E+01 0.508E+01 -.192E+02   -.160E-03 0.909E-04 0.143E-02
   0.317E+01 0.818E+01 -.483E+03   -.251E+02 0.135E+02 0.476E+03   0.220E+02 -.218E+02 0.750E+01   0.126E-03 -.303E-03 0.443E-03
   -.776E+02 -.157E+03 -.948E+03   0.104E+03 0.150E+03 0.976E+03   -.265E+02 0.690E+01 -.279E+02   -.339E-03 -.200E-03 0.720E-03
   -.920E+02 0.867E+01 -.928E+03   0.113E+03 0.227E+02 0.938E+03   -.211E+02 -.314E+02 -.104E+02   -.907E-04 0.129E-03 0.164E-02
   0.930E+02 -.152E+03 -.710E+03   -.106E+03 0.175E+03 0.683E+03   0.129E+02 -.227E+02 0.273E+02   0.154E-03 0.489E-03 0.144E-02
   -.325E+02 -.124E+02 -.914E+03   0.708E+01 0.138E+02 0.938E+03   0.249E+02 -.939E+00 -.241E+02   -.271E-03 0.325E-03 0.112E-02
   0.111E+03 -.107E+03 -.701E+03   -.139E+03 0.126E+03 0.737E+03   0.278E+02 -.183E+02 -.359E+02   -.527E-03 0.347E-03 0.815E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.109E-04 -.862E-04 -.367E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.707E-05 -.240E-04 -.112E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   -.216E-05 -.504E-04 -.151E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.305E-04 0.727E-04 -.210E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.516E-05 -.609E-04 -.156E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.173E-04 -.441E-04 -.539E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.290E-04 -.278E-04 0.141E-04
   -.419E+02 -.148E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.179E-04 0.812E-04 -.130E-03
   -.337E+02 0.384E+02 -.274E+02   0.394E+02 -.414E+02 0.230E+02   -.575E+01 0.297E+01 0.438E+01   -.106E-04 -.429E-04 0.173E-04
   0.458E+02 0.544E+02 -.962E+02   -.516E+02 -.591E+02 0.928E+02   0.581E+01 0.463E+01 0.337E+01   -.126E-04 -.106E-03 0.584E-04
   0.476E+02 -.754E+02 -.145E+03   -.525E+02 0.820E+02 0.145E+03   0.498E+01 -.657E+01 0.528E+00   -.780E-04 -.473E-04 0.138E-03
   -.255E+02 0.750E+02 -.163E+03   0.280E+02 -.828E+02 0.163E+03   -.251E+01 0.775E+01 -.512E+00   0.417E-04 -.380E-04 0.259E-03
   0.319E+02 -.380E+01 -.201E+03   -.361E+02 0.131E+01 0.207E+03   0.421E+01 0.247E+01 -.668E+01   0.117E-04 0.606E-04 0.322E-03
   -.889E+02 -.403E+00 -.159E+03   0.961E+02 0.592E+00 0.160E+03   -.781E+01 -.959E-01 -.165E+01   -.548E-04 0.647E-04 0.124E-03
   -.557E+02 0.264E+02 -.125E+03   0.643E+02 -.314E+02 0.126E+03   -.761E+01 0.447E+01 -.479E+00   -.154E-03 0.805E-04 0.121E-03
   0.308E+02 -.282E+02 -.597E+02   -.323E+02 0.286E+02 0.525E+02   0.124E+01 -.331E+00 0.779E+01   -.502E-04 0.592E-04 0.281E-03
 -----------------------------------------------------------------------------------------------
   -.139E+03 -.324E+02 0.960E+02   0.753E-12 0.249E-12 0.556E-11   0.140E+03 0.325E+02 -.960E+02   -.770E-03 0.116E-02 0.240E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.011849      0.072701      0.065833
      3.64319      1.18663      7.19093        -0.077930     -0.051755     -0.081520
      2.94692      0.85558     14.25932        -0.002932     -0.029883     -0.050858
      0.98016      3.85214      3.50165        -0.003238     -0.024782     -0.034235
      0.91191      3.70066     10.83196        -0.091300      0.518362     -0.608116
      3.42637      3.59238      5.35134        -0.006204      0.013316     -0.088382
      3.36280      3.36622     12.56268         0.034814      0.001722      0.060476
      1.25716      6.12920      8.94385        -0.108545     -0.240680      0.223232
      3.70061      6.06168      7.17946        -0.039139     -0.001281      0.034374
      3.23188      5.74624     14.49227         0.160817     -0.130568      0.020431
      1.10768      8.70983      3.42919        -0.002925     -0.006182     -0.045085
      0.86185      8.51466     10.85531         0.326275     -0.153155     -0.062088
      3.50580      8.47334      5.34819        -0.024559     -0.026377     -0.092091
      3.37124      8.17142     12.63149         0.043514     -0.062383      0.044851
      6.08976      1.66641      9.05526         0.027467     -0.052760     -0.229158
      8.47391      0.94253      7.21552         0.075305     -0.035430     -0.115832
      7.93664      1.18088     14.44815        -0.033509     -0.007353      0.001323
      5.81565      3.57445      3.47499         0.049652     -0.007930     -0.020515
      5.84833      4.11701     10.79491        -0.294660      0.857863     -0.215827
      8.25403      3.36542      5.37144         0.010990      0.061846     -0.095226
      8.17216      3.43498     12.55234         0.039335      0.011719      0.009503
      6.16166      6.59339      9.01815        -0.056189     -0.085315      0.101190
      8.53625      5.87040      7.14229         0.059325      0.020451      0.014766
      7.97008      6.38843     15.23606        -0.060450     -0.008136     -0.093247
      5.88685      8.45173      3.45303         0.041204      0.001713     -0.008096
      5.75108      8.99104     10.84739         0.345303     -0.636922      0.541396
      8.35242      8.26439      5.29994         0.008537      0.013147     -0.117854
      8.20147      8.33526     12.75491         0.035216      0.015558     -0.001469
      9.40441      3.76171     15.25209         0.060638      0.003563      0.004782
      5.29300      2.09778     15.19267        -0.021904      0.091556     -0.029992
      5.54366      4.99577     16.31314         0.705700     -0.335998     -0.119239
      0.69799      0.14651      2.41642        -0.012729     -0.016978      0.022071
      0.79461      0.27824     10.26788        -0.115194      0.000241     -0.057082
      2.93808      2.34424      6.28344         0.006114      0.006345      0.037472
      2.91782      1.81323     12.93092        -0.018209      0.008446     -0.020020
      1.50512      2.61629      2.51596         0.002367      0.038552      0.012540
      1.52236      2.69321      9.71735        -0.024996     -0.162119     -0.065948
      4.07524      4.76882      6.27120         0.020780     -0.068285     -0.004936
      3.49670      4.25138     13.93563         0.071958     -0.101599      0.006411
      4.53334      3.00847      4.30796         0.031348     -0.021247      0.013414
      4.37021      3.65170     11.25589        -0.533772     -0.673525      1.215833
      2.17067      4.24195      4.54961        -0.037702      0.020485      0.021389
      1.93598      3.96683     12.02555         0.032619     -0.008943     -0.008547
      2.60550      0.68284      8.34240         0.024855     -0.005477     -0.013434
      1.47903      0.67492     14.94071        -0.044186     -0.000351     -0.012932
      0.13701      1.40821      7.86991        -0.035742      0.027072     -0.023507
      8.74166      2.23597     15.42694        -0.022154      0.009249      0.013405
      0.49536      5.06854      2.56549        -0.006099     -0.017713      0.025131
      0.69133      5.13438     10.09884        -0.286616      0.176350     -0.483747
      3.00486      7.23003      6.27931        -0.013751      0.048585     -0.004644
      3.69479      6.69962     13.23541         0.186767      0.078147      0.183650
      1.61609      7.42942      2.49391         0.004174      0.004802      0.024026
      1.40408      7.58213      9.65039        -0.028714      0.138953      0.056898
      4.11017      9.66701      6.28089         0.019980     -0.023910      0.026453
      3.67293      9.20546     13.85041         0.000198     -0.004187     -0.011343
      4.64460      7.88531      4.34328         0.011383      0.003511      0.035457
      4.28641      8.47814     11.32577         0.105597     -0.051178     -0.009975
      2.27596      9.10900      4.49739        -0.012590      0.024270      0.036759
      1.82216      8.40917     12.17185         0.056326     -0.058220     -0.006509
      2.70045      5.62431      8.39224         0.063725      0.021308     -0.066369
      0.28041      6.25708      7.65577        -0.011314      0.065724     -0.075848
      8.96530      5.21829     15.92532        -0.074543      0.041171     -0.010753
      5.43753      9.62382      2.44379         0.010493     -0.012340      0.015675
      5.60880      0.78033     10.33861         0.067667     -0.054636      0.247815
      7.96584      1.89758      6.00423        -0.026459      0.023144      0.042434
      7.65125      1.95353     13.02806         0.024277      0.016085     -0.003030
      6.33914      2.30596      2.53196        -0.011818      0.024926      0.009161
      6.42018      3.16217      9.60558         0.084729     -0.051460      0.201439
      8.56655      4.33340      6.63840        -0.011366     -0.086146     -0.029691
      9.00322      4.16359     13.72255         0.029804      0.018935      0.030227
      9.50238      3.20729      4.35038         0.049352     -0.032683      0.004783
      9.22310      3.17975     11.40751         1.056927     -0.333153     -1.721898
      6.98005      3.94776      4.55312        -0.041773      0.012106      0.017179
      6.87984      4.24097     12.05061         0.036058     -0.002907     -0.006851
      7.39455      0.94838      8.42524        -0.094307      0.025594      0.085397
      6.50936      0.95364     15.24162        -0.065953      0.044480     -0.024796
      4.95317      1.81032      7.91203         0.078602      0.017188      0.093541
      3.82913      1.47032     15.50460         0.080847     -0.006626     -0.017997
      5.40081      4.76328      2.47208        -0.007553     -0.003356     -0.005434
      5.72889      5.64051     10.25825        -0.191467      0.060624     -0.333791
      8.05086      6.77733      5.88571        -0.033336      0.039161      0.009017
      8.18351      6.99431     13.70431         0.128217     -0.011277      0.055108
      6.37924      7.16884      2.51406         0.010869      0.018687      0.016860
      6.31915      8.09314      9.62248        -0.012245      0.125861     -0.044749
      8.66875      9.20291      6.59193         0.011076     -0.022534      0.023501
      8.64225      9.52844     13.90733         0.036894      0.005095     -0.018343
      9.59971      8.13111      4.27945         0.060737     -0.028048      0.022652
      9.12757      8.07245     11.38136        -0.734439      0.421051      1.653199
      7.08244      8.86113      4.48485        -0.050625      0.037704      0.003241
      6.75485      8.82692     12.16107         0.040978     -0.003939      0.003146
      7.56425      6.05952      8.42406        -0.023348     -0.006287     -0.000061
      6.51856      5.64973     15.16717         0.089437     -0.050913      0.092429
      5.06937      6.63853      7.82524         0.011492      0.021486     -0.041964
      4.11726      5.72142     15.92464        -0.319017      0.103555      0.078127
      5.53476      3.35606     16.17800         0.001891      0.023735     -0.140554
      5.26119      2.57647     13.60809         0.007619     -0.109281      0.006699
      8.06904      7.57676     16.36173        -0.045166     -0.064940     -0.062894
      1.18081      3.57365     15.78910        -0.000325     -0.027730     -0.020568
      1.70284      6.25990     14.75290         0.240196      0.036458      0.320573
      6.14907      5.18068     17.85365        -0.500622      0.462520     -0.414756
      3.67383      6.65728     18.64288        -0.889902      0.525900     -0.657055
      1.00570      1.09031      2.51267         0.003008     -0.016392     -0.014124
      1.94674      2.90037      1.69924         0.007409     -0.015704     -0.005815
      0.93543      5.96285      2.56643         0.010077      0.011246     -0.012396
      2.04724      7.67811      1.65985         0.000197     -0.016594      0.001533
      5.77267      0.81621      2.53088         0.002745     -0.015366     -0.028727
      6.71537      2.57148      1.67677        -0.000161     -0.012316      0.001867
      5.77530      5.68547      2.53725         0.013182      0.018333     -0.012217
      6.76885      7.42156      1.66092         0.003427     -0.019728      0.003057
      5.99541      2.19255     13.07828        -0.002344     -0.007464     -0.047538
      0.79762      0.12088     14.51330        -0.042490     -0.016717     -0.004357
      7.47243      8.33970     16.26881         0.043179     -0.033245      0.012694
      1.46087      2.63655     15.83613         0.014254      0.001243      0.004415
      1.22745      5.95293     15.54570         0.059577     -0.015797      0.086407
      7.11695      5.18992     18.02345        -0.603239      0.092805     -0.304881
      4.49605      6.17114     18.67046         1.044071     -0.515267      0.465420
      3.53827      6.68862     17.66658        -0.223669      0.118814      0.498250
 -----------------------------------------------------------------------------------
    total drift:                                0.098103      0.088342      0.054884


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8814495784 eV

  energy  without entropy=     -846.8930454235  energy(sigma->0) =     -846.88531486
 


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




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



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   0.986   0.502   2.120
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.619   0.953   0.479   2.052
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.512   2.116
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.941   0.465   2.024
   25        0.629   0.982   0.500   2.112
   26        0.616   0.967   0.502   2.085
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.439   1.940
   29        0.624   0.958   0.476   2.057
   30        0.627   0.974   0.491   2.092
   31        0.617   0.944   0.470   2.031
   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        1.236   2.978   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   3.003   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   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        1.240   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.986   0.006   4.226
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   2.999   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.231
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.948   0.006   4.195
   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   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.953   0.007   4.200
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.221
   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   2.973   0.005   4.207
   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   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.230   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.241   2.981   0.006   4.228
   93        1.231   3.007   0.005   4.242
   94        1.234   2.962   0.005   4.202
   95        1.233   2.990   0.005   4.228
   96        1.245   2.983   0.010   4.238
   97        1.244   2.952   0.011   4.207
   98        1.245   2.958   0.011   4.214
   99        1.244   2.958   0.010   4.213
  100        1.235   2.954   0.009   4.198
  101        1.253   2.936   0.016   4.205
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.147   0.005   0.000   0.152
  116        0.162   0.006   0.000   0.169
  117        0.153   0.005   0.000   0.159
--------------------------------------------------
tot         108.12  239.25   16.08  363.45
 

 total amount of memory used by VASP MPI-rank0   426145. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12079. 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):     1023.260
                            User time (sec):      836.712
                          System time (sec):      186.548
                         Elapsed time (sec):     1024.879
  
                   Maximum memory used (kb):      942732.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307578
                          Major page faults:            0
                 Voluntary context switches:        23432