iterations/neb0_image02_iter80_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  03:34:13
 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  0.300  0.088  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.101  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.094  0.380  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.352  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.345  0.344  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.129  0.629  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.380  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.335  0.589  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.64
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.837  0.539-  51 1.62  55 1.62  57 1.62  59 1.63
  15  0.625  0.171  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.870  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.597  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.600  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.847  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.632  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.876  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.821  0.653  0.649-  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 1.67
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.857  0.544-  82 1.64  90 1.64  88 1.67  86 1.72
  29  0.967  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.213  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.573  0.511  0.691-  92 1.63 100 1.64  94 1.64  95 1.64
  32  0.072  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.029  0.438-  12 1.62   1 1.63
  34  0.302  0.241  0.268-   2 1.63   6 1.63
  35  0.296  0.186  0.551-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.435  0.594-  10 1.62   7 1.64
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.408  0.513-   5 1.60   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.149  0.070  0.637- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.386  0.689  0.567-  14 1.62  10 1.64
  52  0.166  0.762  0.106- 105 0.97  11 1.67
  53  0.144  0.778  0.412-  12 1.62   8 1.62
  54  0.422  0.992  0.268-   2 1.63  13 1.63
  55  0.375  0.945  0.591-   3 1.62  14 1.62
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  26 1.62  14 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.188  0.857  0.519-  14 1.63  12 1.64
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.922  0.535  0.680-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.786  0.202  0.556-  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  0.927  0.428  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.436  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.096  0.650-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.392  0.151  0.661-  30 1.62   3 1.65
  79  0.554  0.489  0.106- 108 1.00  18 1.61
  80  0.588  0.579  0.438-  19 1.62  22 1.62
  81  0.826  0.696  0.251-  23 1.62  27 1.63
  82  0.847  0.719  0.584-  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  0.889  0.979  0.593-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.67
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.906  0.519-  28 1.64  26 1.67
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.675  0.572  0.642-  24 1.63  31 1.63
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.425  0.586  0.679-  31 1.64  10 1.66
  95  0.574  0.343  0.688-  30 1.62  31 1.64
  96  0.538  0.257  0.579- 110 0.98  30 1.65
  97  0.825  0.773  0.698- 112 0.97  24 1.64
  98  0.123  0.365  0.673- 113 0.98  29 1.62
  99  0.183  0.646  0.635- 114 0.97  10 1.63
 100  0.620  0.552  0.756- 115 0.97  31 1.64
 101  0.384  0.679  0.798- 116 0.98 117 0.98
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.616  0.223  0.556-  96 0.98
 111  0.079  0.012  0.619-  45 0.98
 112  0.768  0.854  0.694-  97 0.97
 113  0.151  0.269  0.675-  98 0.98
 114  0.138  0.609  0.668-  99 0.97
 115  0.716  0.542  0.766- 100 0.97
 116  0.474  0.636  0.802- 101 0.98
 117  0.372  0.675  0.757- 101 0.98
 
  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
     0.300429300  0.087755320  0.607924490
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345014030  0.344466290  0.535946980
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.335385040  0.588863450  0.618638180
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.347038610  0.837007040  0.539357420
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.815036660  0.122073560  0.616767200
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.839677290  0.354149760  0.535972150
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.821287530  0.653446750  0.648730400
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.843074550  0.856627950  0.544324660
     0.966988290  0.386114060  0.651020120
     0.543458870  0.212786990  0.646776010
     0.572831320  0.510948950  0.691350590
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.296173220  0.185897370  0.551119410
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.360335820  0.435234090  0.594380200
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.199244380  0.407831900  0.513099750
     0.267386660  0.070075480  0.356091680
     0.149482400  0.069810310  0.636849150
     0.014060210  0.144516440  0.335923740
     0.895790960  0.230900400  0.658933270
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.386073420  0.688890930  0.566541560
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.375436540  0.945178010  0.590751450
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187820080  0.856717140  0.519249360
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.922177560  0.535104000  0.679918100
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.786187520  0.202407960  0.556417350
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.926815020  0.428209460  0.585616640
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706504800  0.435675680  0.514315750
     0.758857240  0.097326340  0.359627710
     0.668040860  0.095767320  0.649627530
     0.508313220  0.185781620  0.337721450
     0.392359340  0.151398420  0.660817260
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.847289070  0.718905080  0.584442000
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.888781920  0.979435970  0.593287930
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693876570  0.905848910  0.519129150
     0.776272950  0.621851440  0.359577360
     0.675374270  0.572437190  0.642457420
     0.520238550  0.681272050  0.334016810
     0.425397760  0.585617880  0.678702450
     0.573965400  0.342804880  0.687807200
     0.537668800  0.257228320  0.578708630
     0.825311020  0.772832160  0.697882210
     0.123428320  0.365081900  0.673014980
     0.183076280  0.646367630  0.634626800
     0.619960510  0.551739360  0.756240380
     0.384231710  0.678662040  0.798236950
     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
     0.616238790  0.223127610  0.556430150
     0.079051900  0.012269720  0.619163310
     0.767862180  0.853772530  0.694109490
     0.151041460  0.268595330  0.675374430
     0.137830650  0.609106770  0.668333150
     0.716453030  0.541656760  0.765514850
     0.474442490  0.635760010  0.802312570
     0.372013620  0.675172320  0.756736380

  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
   0.30042930  0.08775532  0.60792449
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34501403  0.34446629  0.53594698
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.33538504  0.58886345  0.61863818
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34703861  0.83700704  0.53935742
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81503666  0.12207356  0.61676720
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83967729  0.35414976  0.53597215
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.82128753  0.65344675  0.64873040
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84307455  0.85662795  0.54432466
   0.96698829  0.38611406  0.65102012
   0.54345887  0.21278699  0.64677601
   0.57283132  0.51094895  0.69135059
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29617322  0.18589737  0.55111941
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.36033582  0.43523409  0.59438020
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19924438  0.40783190  0.51309975
   0.26738666  0.07007548  0.35609168
   0.14948240  0.06981031  0.63684915
   0.01406021  0.14451644  0.33592374
   0.89579096  0.23090040  0.65893327
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.38607342  0.68889093  0.56654156
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37543654  0.94517801  0.59075145
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18782008  0.85671714  0.51924936
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.92217756  0.53510400  0.67991810
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78618752  0.20240796  0.55641735
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92681502  0.42820946  0.58561664
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70650480  0.43567568  0.51431575
   0.75885724  0.09732634  0.35962771
   0.66804086  0.09576732  0.64962753
   0.50831322  0.18578162  0.33772145
   0.39235934  0.15139842  0.66081726
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.84728907  0.71890508  0.58444200
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88878192  0.97943597  0.59328793
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69387657  0.90584891  0.51912915
   0.77627295  0.62185144  0.35957736
   0.67537427  0.57243719  0.64245742
   0.52023855  0.68127205  0.33401681
   0.42539776  0.58561788  0.67870245
   0.57396540  0.34280488  0.68780720
   0.53766880  0.25722832  0.57870863
   0.82531102  0.77283216  0.69788221
   0.12342832  0.36508190  0.67301498
   0.18307628  0.64636763  0.63462680
   0.61996051  0.55173936  0.75624038
   0.38423171  0.67866204  0.79823695
   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
   0.61623879  0.22312761  0.55643015
   0.07905190  0.01226972  0.61916331
   0.76786218  0.85377253  0.69410949
   0.15104146  0.26859533  0.67537443
   0.13783065  0.60910677  0.66833315
   0.71645303  0.54165676  0.76551485
   0.47444249  0.63576001  0.80231257
   0.37201362  0.67517232  0.75673638
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.92747924  0.85511592 14.24226042
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36192711  3.35658976 12.55599434
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.26809915  5.73807389 14.49325732
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.38165527  8.15606444 12.63589304
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.94197803  1.18952383 14.44942460
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.18208421  3.45094859 12.55658402
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   8.00288850  6.36739423 15.19824822
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.21518820  8.34725687 12.75226395
   9.42264333  3.76241896 15.25189104
   5.29563714  2.07346452 15.15246139
   5.58185169  4.97885007 16.19674039
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.88600663  1.81144346 12.91144918
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.51122754  4.24106025 13.92494912
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.94150100  3.97404454 12.02073675
   2.60550118  0.68283790  8.34240193
   1.45660434  0.68025400 14.91989809
   0.13700719  1.40821444  7.86991389
   8.72887377  2.24996739 15.43727779
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.76202295  6.71277367 13.27275437
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.65837379  9.21011699 13.83993593
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.83017896  8.34812596 12.16480785
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.98599324  5.21422461 15.92890367
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.66086277  1.97232793 13.03556762
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.03118214  4.17261001 13.71963924
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88440885  4.24536324 12.04922481
   7.39454778  0.94837900  8.42524291
   6.50960391  0.93318741 15.21926589
   4.95316668  1.81031556  7.91203006
   3.82327496  1.47527465 15.48141531
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.25625583  7.00524115 13.69212015
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.66057544  9.54393751 13.89935977
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.76135534  8.82688165 12.16199160
   7.56425203  6.05951942  8.42406333
   6.58106301  5.57801116 15.05128685
   5.06937091  6.63853286  7.82523894
   4.14521190  5.70644802 15.90042381
   5.59290253  3.34040045 16.11372698
   5.23921684  2.50651506 13.55780060
   8.04209468  7.53072387 16.34976109
   1.20272505  3.55747486 15.76717959
   1.78395386  6.29841302 14.86783359
   6.04109360  5.37632488 17.71695763
   3.74407674  6.61310009 18.70083983
   1.00570318  1.09030834  2.51266718
   1.94674178  2.90036917  1.69924430
   0.93542909  5.96284992  2.56643276
   2.04724421  7.67810817  1.65985417
   5.77267061  0.81620821  2.53087775
   6.71536985  2.57148191  1.67677411
   5.77530460  5.68546733  2.53725031
   6.76885359  7.42156186  1.66092084
   6.00482797  2.17422683 13.03586750
   0.77030701  0.11956008 14.50555989
   7.48229480  8.31943274 16.26137502
   1.47179632  2.61727885 15.82245603
   1.34306596  5.93533128 15.65749517
   6.98134759  5.27807680 17.93423694
   4.62311944  6.19504898 18.79632215
   3.62501976  6.57909514 17.72857775
 


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


 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   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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         1347
 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) : 0.4234856E+04  (-0.2386611E+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  =     46223.33666057
  -Hartree energ DENC   =    -76326.81669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.03496392
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01313889
  eigenvalues    EBANDS =     -1934.77173840
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4234.85625022 eV

  energy without entropy =     4234.84311134  energy(sigma->0) =     4234.85187059


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4665145E+04  (-0.4563304E+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  =     46223.33666057
  -Hartree energ DENC   =    -76326.81669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.03496392
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01651921
  eigenvalues    EBANDS =     -6599.92018836
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.28881942 eV

  energy without entropy =     -430.30533863  energy(sigma->0) =     -430.29432582


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5130751E+03  (-0.5108632E+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  =     46223.33666057
  -Hartree energ DENC   =    -76326.81669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.03496392
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01197401
  eigenvalues    EBANDS =     -7112.99074848
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.36392473 eV

  energy without entropy =     -943.37589874  energy(sigma->0) =     -943.36791607


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1221365E+02  (-0.1216795E+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  =     46223.33666057
  -Hartree energ DENC   =    -76326.81669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.03496392
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01191845
  eigenvalues    EBANDS =     -7125.20434103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.57757285 eV

  energy without entropy =     -955.58949130  energy(sigma->0) =     -955.58154567


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4008186E+00  (-0.4002646E+00)
 number of electron     559.9999900 magnetization 
 augmentation part       51.8825525 magnetization 

 Broyden mixing:
  rms(total) = 0.81266E+01    rms(broyden)= 0.81210E+01
  rms(prec ) = 0.84379E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -76326.81669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.03496392
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01190596
  eigenvalues    EBANDS =     -7125.60514715
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.97839146 eV

  energy without entropy =     -955.99029742  energy(sigma->0) =     -955.98236011


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079966E+03  (-0.4703998E+02)
 number of electron     559.9999919 magnetization 
 augmentation part       42.2448052 magnetization 

 Broyden mixing:
  rms(total) = 0.37646E+01    rms(broyden)= 0.37623E+01
  rms(prec ) = 0.37973E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  1.1353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -77630.47893067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.97099455
  PAW double counting   =     45930.29282876   -45533.65788934
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5774.17419293
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.98176226 eV

  energy without entropy =     -847.99335807  energy(sigma->0) =     -847.98562753


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4682333E+00  (-0.1440844E+01)
 number of electron     559.9999919 magnetization 
 augmentation part       41.5650801 magnetization 

 Broyden mixing:
  rms(total) = 0.14621E+01    rms(broyden)= 0.14619E+01
  rms(prec ) = 0.14901E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2795
  1.2795  1.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -77838.44108107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.14820491
  PAW double counting   =     65626.74889463   -65229.79122766
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5577.24374721
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.51352899 eV

  energy without entropy =     -847.52512483  energy(sigma->0) =     -847.51739427


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3376302E+00  (-0.9624099E-01)
 number of electron     559.9999918 magnetization 
 augmentation part       41.7778828 magnetization 

 Broyden mixing:
  rms(total) = 0.59236E+00    rms(broyden)= 0.59234E+00
  rms(prec ) = 0.60964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  1.0866  1.0866  2.4985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -77934.86766540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.12160489
  PAW double counting   =     75695.29903299   -75298.40038255
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5484.39391616
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17589882 eV

  energy without entropy =     -847.18749467  energy(sigma->0) =     -847.17976410


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4727483E-01  (-0.4077042E-01)
 number of electron     559.9999918 magnetization 
 augmentation part       41.7034817 magnetization 

 Broyden mixing:
  rms(total) = 0.85466E-01    rms(broyden)= 0.85421E-01
  rms(prec ) = 0.96120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4993
  2.5221  1.0371  1.0371  1.4007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78058.11099998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02026117
  PAW double counting   =     83528.29209159   -83131.96576242
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5366.42964176
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12862399 eV

  energy without entropy =     -847.14021984  energy(sigma->0) =     -847.13248927


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.6496014E-02  (-0.7212086E-02)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6601363 magnetization 

 Broyden mixing:
  rms(total) = 0.59459E-01    rms(broyden)= 0.59430E-01
  rms(prec ) = 0.67707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3826
  2.5548  1.6540  1.0258  1.0258  0.6528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78081.15790300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58141744
  PAW double counting   =     83106.89824113   -82710.53621668
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5343.98608630
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13512001 eV

  energy without entropy =     -847.14671585  energy(sigma->0) =     -847.13898529


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7865368E-04  (-0.6656478E-03)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6737262 magnetization 

 Broyden mixing:
  rms(total) = 0.33691E-01    rms(broyden)= 0.33688E-01
  rms(prec ) = 0.42574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4746
  2.5021  2.2543  1.0333  1.0333  1.0122  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78091.64753533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68294721
  PAW double counting   =     82894.72368526   -82498.28009772
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5333.67946818
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13504135 eV

  energy without entropy =     -847.14663720  energy(sigma->0) =     -847.13890663


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.1501534E-02  (-0.7024170E-03)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6739421 magnetization 

 Broyden mixing:
  rms(total) = 0.11815E-01    rms(broyden)= 0.11803E-01
  rms(prec ) = 0.20916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5029
  2.9532  2.5216  1.1476  1.1476  0.9050  0.9225  0.9225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78108.52070347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82534039
  PAW double counting   =     82569.18719741   -82172.67697731
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5317.01682731
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13654289 eV

  energy without entropy =     -847.14813873  energy(sigma->0) =     -847.14040817


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3634775E-02  (-0.4470805E-03)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6792225 magnetization 

 Broyden mixing:
  rms(total) = 0.13560E-01    rms(broyden)= 0.13554E-01
  rms(prec ) = 0.17674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  3.1307  2.5411  1.1362  1.1362  1.1494  1.1494  0.8903  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78120.96207941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89398974
  PAW double counting   =     82471.15075764   -82074.59144646
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5304.69682658
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14017766 eV

  energy without entropy =     -847.15177351  energy(sigma->0) =     -847.14404294


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4248579E-02  (-0.2890930E-03)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6787303 magnetization 

 Broyden mixing:
  rms(total) = 0.94123E-02    rms(broyden)= 0.94039E-02
  rms(prec ) = 0.12259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  3.4713  2.4611  2.1487  1.1325  1.1325  0.9030  1.0356  1.0159  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78128.19471312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91913304
  PAW double counting   =     82521.20700621   -82124.64723503
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5297.49404475
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14442624 eV

  energy without entropy =     -847.15602209  energy(sigma->0) =     -847.14829152


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4821895E-02  (-0.1158593E-03)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6764634 magnetization 

 Broyden mixing:
  rms(total) = 0.34314E-02    rms(broyden)= 0.34251E-02
  rms(prec ) = 0.53591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7109
  4.8242  2.7651  2.4914  1.0856  1.0856  1.0787  1.0787  0.9109  0.9109  0.8775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78136.32889166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95311437
  PAW double counting   =     82616.22235528   -82219.67099745
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5289.39025610
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14924813 eV

  energy without entropy =     -847.16084398  energy(sigma->0) =     -847.15311342


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2382944E-02  (-0.4243370E-04)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6752505 magnetization 

 Broyden mixing:
  rms(total) = 0.37083E-02    rms(broyden)= 0.37070E-02
  rms(prec ) = 0.43789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7167
  5.3370  2.8269  2.4704  1.0338  1.0338  1.2292  1.0166  1.0166  1.1027  0.8574
  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78140.62459909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95798783
  PAW double counting   =     82636.19129223   -82239.64407533
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5285.09766414
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15163108 eV

  energy without entropy =     -847.16322693  energy(sigma->0) =     -847.15549636


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1083988E-02  (-0.2018208E-04)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6753491 magnetization 

 Broyden mixing:
  rms(total) = 0.25172E-02    rms(broyden)= 0.25156E-02
  rms(prec ) = 0.29902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7180
  5.6354  2.8186  2.4572  1.0017  1.0017  1.2663  1.2663  1.3433  1.0530  1.0530
  0.8597  0.8597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78141.71259085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95266582
  PAW double counting   =     82619.71233328   -82223.16582097
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5284.00472976
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15271507 eV

  energy without entropy =     -847.16431092  energy(sigma->0) =     -847.15658035


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




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



 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.7263688E-03  (-0.3070330E-05)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6756634 magnetization 

 Broyden mixing:
  rms(total) = 0.13355E-02    rms(broyden)= 0.13352E-02
  rms(prec ) = 0.17131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8599
  6.8242  3.1968  2.4951  2.4951  0.9701  0.9701  1.1732  1.1732  0.8690  1.0219
  1.0219  0.9840  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78142.39345244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94923554
  PAW double counting   =     82608.95624882   -82212.41010476
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.32079601
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15344143 eV

  energy without entropy =     -847.16503728  energy(sigma->0) =     -847.15730672


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5529451E-03  (-0.3845176E-05)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6759756 magnetization 

 Broyden mixing:
  rms(total) = 0.70207E-03    rms(broyden)= 0.70137E-03
  rms(prec ) = 0.86160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8593
  7.0686  3.4296  2.6201  2.4836  0.9907  0.9907  1.2319  1.2319  1.0256  1.0256
  0.8709  0.8709  1.0947  1.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78143.10118438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94674283
  PAW double counting   =     82602.75570162   -82206.21033057
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.61035129
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15399438 eV

  energy without entropy =     -847.16559023  energy(sigma->0) =     -847.15785966


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




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



 eigenvalue-minimisations  :  2634
 total energy-change (2. order) :-0.1092893E-03  (-0.3059028E-05)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6756965 magnetization 

 Broyden mixing:
  rms(total) = 0.64665E-03    rms(broyden)= 0.64555E-03
  rms(prec ) = 0.72347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
  7.3359  3.5750  2.8141  2.4798  1.2471  1.2471  0.9855  0.9855  1.1667  1.0992
  0.9144  0.9144  0.9648  0.8010  0.8010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78143.26992427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94957879
  PAW double counting   =     82603.98098607   -82207.43549318
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.44467849
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15410367 eV

  energy without entropy =     -847.16569952  energy(sigma->0) =     -847.15796895


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3529401E-04  (-0.3557468E-06)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6758539 magnetization 

 Broyden mixing:
  rms(total) = 0.58048E-03    rms(broyden)= 0.58044E-03
  rms(prec ) = 0.62750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8233
  7.3702  3.7571  2.8167  2.4529  1.6960  1.2168  1.2168  1.0515  1.0515  0.8619
  0.8928  0.8928  0.9680  0.9680  0.9796  0.9796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78143.32507031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94926143
  PAW double counting   =     82603.30433695   -82206.75772034
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.39037410
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15413896 eV

  energy without entropy =     -847.16573481  energy(sigma->0) =     -847.15800425


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1918519E-04  (-0.1919405E-06)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6758889 magnetization 

 Broyden mixing:
  rms(total) = 0.27691E-03    rms(broyden)= 0.27682E-03
  rms(prec ) = 0.31202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9080
  7.8302  4.7032  2.9482  2.4961  2.2483  0.9973  0.9973  1.2158  1.2158  0.9804
  0.9804  1.0157  1.0157  1.0711  0.8612  0.8612  0.9988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78143.36929715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94982702
  PAW double counting   =     82605.60297349   -82209.05583830
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.34725063
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15415815 eV

  energy without entropy =     -847.16575400  energy(sigma->0) =     -847.15802343


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.8618539E-05  (-0.1624846E-06)
 number of electron     559.9999918 magnetization 
 augmentation part       41.6758889 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46223.33666057
  -Hartree energ DENC   =    -78143.43730922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95060419
  PAW double counting   =     82606.20494621   -82209.65754782
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.28028754
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15416677 eV

  energy without entropy =     -847.16576262  energy(sigma->0) =     -847.15803205


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




 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 -90.3328       2 -90.3101       3 -90.2621       4 -89.9514       5 -90.0726
       6 -90.2235       7 -90.4226       8 -90.1780       9 -90.2456      10 -90.2214
      11 -89.9227      12 -90.4632      13 -90.2101      14 -90.3811      15 -90.4730
      16 -90.2921      17 -91.2194      18 -89.9671      19 -90.4191      20 -90.1952
      21 -90.4995      22 -90.2538      23 -90.1761      24 -90.6827      25 -89.9448
      26 -90.6094      27 -90.1884      28 -91.1951      29 -90.7999      30 -90.7113
      31 -90.5054      32 -75.4359      33 -76.3641      34 -76.1578      35 -76.0118
      36 -76.4503      37 -76.1400      38 -76.1470      39 -75.9810      40 -76.0616
      41 -76.2501      42 -76.0696      43 -75.7163      44 -76.2109      45 -76.3321
      46 -76.2137      47 -76.7866      48 -75.4648      49 -75.9726      50 -76.1055
      51 -76.2267      52 -76.4153      53 -76.1916      54 -76.1654      55 -76.2327
      56 -76.0484      57 -76.3623      58 -76.0489      59 -76.3791      60 -76.1220
      61 -76.0725      62 -76.5164      63 -75.4668      64 -76.5352      65 -76.1401
      66 -76.9685      67 -76.5051      68 -76.4474      69 -76.1211      70 -76.6342
      71 -76.0721      72 -76.3872      73 -76.0571      74 -76.5765      75 -76.2873
      76 -76.8248      77 -76.3029      78 -76.4150      79 -75.4930      80 -76.1245
      81 -76.0915      82 -76.5468      83 -76.4860      84 -76.2611      85 -76.1664
      86 -76.9821      87 -76.0469      88 -76.5443      89 -76.0388      90 -76.5133
      91 -76.1869      92 -76.3138      93 -76.1967      94 -76.3370      95 -76.6283
      96 -76.6063      97 -76.3191      98 -76.4043      99 -76.0548     100 -76.4644
     101 -74.5478     102 -38.9236     103 -40.6582     104 -38.9587     105 -40.6077
     106 -38.9398     107 -40.7098     108 -38.9682     109 -40.6871     110 -40.4995
     111 -40.3248     112 -40.5758     113 -40.2828     114 -40.1439     115 -40.7158
     116 -38.4733     117 -38.5304
 
 
 
 E-fermi :  -1.0862     XC(G=0):  -6.1446     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4809      2.00000
      2     -21.8982      2.00000
      3     -21.8838      2.00000
      4     -21.7670      2.00000
      5     -21.6618      2.00000
      6     -21.6323      2.00000
      7     -21.5807      2.00000
      8     -21.4930      2.00000
      9     -21.4756      2.00000
     10     -21.4172      2.00000
     11     -21.3904      2.00000
     12     -21.3714      2.00000
     13     -21.3048      2.00000
     14     -21.2619      2.00000
     15     -21.1519      2.00000
     16     -21.1213      2.00000
     17     -21.1031      2.00000
     18     -21.0975      2.00000
     19     -21.0653      2.00000
     20     -21.0304      2.00000
     21     -20.9658      2.00000
     22     -20.8981      2.00000
     23     -20.8814      2.00000
     24     -20.8072      2.00000
     25     -20.7802      2.00000
     26     -20.7579      2.00000
     27     -20.6593      2.00000
     28     -20.5868      2.00000
     29     -20.5639      2.00000
     30     -20.5196      2.00000
     31     -20.4922      2.00000
     32     -20.4253      2.00000
     33     -20.4145      2.00000
     34     -20.3770      2.00000
     35     -20.3558      2.00000
     36     -20.3317      2.00000
     37     -20.3303      2.00000
     38     -20.2761      2.00000
     39     -20.2101      2.00000
     40     -20.1866      2.00000
     41     -20.1522      2.00000
     42     -20.1428      2.00000
     43     -20.1366      2.00000
     44     -20.0949      2.00000
     45     -20.0832      2.00000
     46     -20.0605      2.00000
     47     -20.0184      2.00000
     48     -19.9929      2.00000
     49     -19.9709      2.00000
     50     -19.9619      2.00000
     51     -19.9395      2.00000
     52     -19.9101      2.00000
     53     -19.8920      2.00000
     54     -19.8701      2.00000
     55     -19.8641      2.00000
     56     -19.8194      2.00000
     57     -19.8123      2.00000
     58     -19.7847      2.00000
     59     -19.7689      2.00000
     60     -19.7456      2.00000
     61     -19.7383      2.00000
     62     -19.7160      2.00000
     63     -19.6956      2.00000
     64     -19.6823      2.00000
     65     -19.6604      2.00000
     66     -19.6519      2.00000
     67     -19.5748      2.00000
     68     -19.5440      2.00000
     69     -19.5165      2.00000
     70     -19.2260      2.00000
     71     -11.7344      2.00000
     72     -11.3035      2.00000
     73     -11.1831      2.00000
     74     -10.9927      2.00000
     75     -10.9526      2.00000
     76     -10.9230      2.00000
     77     -10.8993      2.00000
     78     -10.7887      2.00000
     79     -10.7741      2.00000
     80     -10.7491      2.00000
     81     -10.5098      2.00000
     82     -10.1318      2.00000
     83     -10.0078      2.00000
     84      -9.9954      2.00000
     85      -9.9724      2.00000
     86      -9.9636      2.00000
     87      -9.9477      2.00000
     88      -9.8970      2.00000
     89      -9.8736      2.00000
     90      -9.7305      2.00000
     91      -9.6582      2.00000
     92      -9.5566      2.00000
     93      -9.1673      2.00000
     94      -9.0900      2.00000
     95      -8.9879      2.00000
     96      -8.9415      2.00000
     97      -8.8774      2.00000
     98      -8.8614      2.00000
     99      -8.8285      2.00000
    100      -8.7622      2.00000
    101      -8.7314      2.00000
    102      -8.6585      2.00000
    103      -8.6017      2.00000
    104      -8.5323      2.00000
    105      -8.4914      2.00000
    106      -8.4078      2.00000
    107      -8.3303      2.00000
    108      -8.2635      2.00000
    109      -8.1700      2.00000
    110      -8.1480      2.00000
    111      -8.1218      2.00000
    112      -8.0448      2.00000
    113      -8.0263      2.00000
    114      -7.9958      2.00000
    115      -7.9947      2.00000
    116      -7.9721      2.00000
    117      -7.9481      2.00000
    118      -7.9286      2.00000
    119      -7.8931      2.00000
    120      -7.8893      2.00000
    121      -7.8821      2.00000
    122      -7.8535      2.00000
    123      -7.8262      2.00000
    124      -7.7857      2.00000
    125      -7.7362      2.00000
    126      -7.7061      2.00000
    127      -7.6866      2.00000
    128      -7.6495      2.00000
    129      -7.6126      2.00000
    130      -7.5554      2.00000
    131      -7.5472      2.00000
    132      -7.4903      2.00000
    133      -7.4783      2.00000
    134      -7.4304      2.00000
    135      -7.4240      2.00000
    136      -7.3750      2.00000
    137      -7.2809      2.00000
    138      -7.2528      2.00000
    139      -7.1360      2.00000
    140      -7.0306      2.00000
    141      -6.9701      2.00000
    142      -6.7067      2.00000
    143      -6.2804      2.00000
    144      -6.0532      2.00000
    145      -5.9841      2.00000
    146      -5.8311      2.00000
    147      -5.7828      2.00000
    148      -5.7519      2.00000
    149      -5.6996      2.00000
    150      -5.6701      2.00000
    151      -5.6482      2.00000
    152      -5.6315      2.00000
    153      -5.5779      2.00000
    154      -5.5486      2.00000
    155      -5.5137      2.00000
    156      -5.4874      2.00000
    157      -5.4717      2.00000
    158      -5.4542      2.00000
    159      -5.4236      2.00000
    160      -5.4068      2.00000
    161      -5.3952      2.00000
    162      -5.3713      2.00000
    163      -5.3610      2.00000
    164      -5.3291      2.00000
    165      -5.2675      2.00000
    166      -5.2478      2.00000
    167      -5.2192      2.00000
    168      -5.1907      2.00000
    169      -5.1173      2.00000
    170      -5.0773      2.00000
    171      -5.0599      2.00000
    172      -5.0462      2.00000
    173      -5.0291      2.00000
    174      -5.0089      2.00000
    175      -4.9924      2.00000
    176      -4.9546      2.00000
    177      -4.9322      2.00000
    178      -4.9082      2.00000
    179      -4.8843      2.00000
    180      -4.8608      2.00000
    181      -4.8447      2.00000
    182      -4.8389      2.00000
    183      -4.8278      2.00000
    184      -4.8067      2.00000
    185      -4.7511      2.00000
    186      -4.7381      2.00000
    187      -4.7142      2.00000
    188      -4.7100      2.00000
    189      -4.6975      2.00000
    190      -4.6930      2.00000
    191      -4.6524      2.00000
    192      -4.6173      2.00000
    193      -4.5953      2.00000
    194      -4.5908      2.00000
    195      -4.5468      2.00000
    196      -4.5159      2.00000
    197      -4.5064      2.00000
    198      -4.4738      2.00000
    199      -4.4524      2.00000
    200      -4.4445      2.00000
    201      -4.4069      2.00000
    202      -4.4056      2.00000
    203      -4.3590      2.00000
    204      -4.3491      2.00000
    205      -4.3268      2.00000
    206      -4.3062      2.00000
    207      -4.2933      2.00000
    208      -4.2689      2.00000
    209      -4.2570      2.00000
    210      -4.2227      2.00000
    211      -4.2024      2.00000
    212      -4.1714      2.00000
    213      -4.1406      2.00000
    214      -4.1130      2.00000
    215      -4.0825      2.00000
    216      -4.0701      2.00000
    217      -4.0307      2.00000
    218      -3.9909      2.00000
    219      -3.9748      2.00000
    220      -3.9591      2.00000
    221      -3.9217      2.00000
    222      -3.9094      2.00000
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    224      -3.8689      2.00000
    225      -3.8567      2.00000
    226      -3.8342      2.00000
    227      -3.8182      2.00000
    228      -3.7943      2.00000
    229      -3.7554      2.00000
    230      -3.7452      2.00000
    231      -3.7177      2.00000
    232      -3.7022      2.00000
    233      -3.6860      2.00000
    234      -3.6654      2.00000
    235      -3.6171      2.00000
    236      -3.6134      2.00000
    237      -3.5833      2.00000
    238      -3.5685      2.00000
    239      -3.5568      2.00000
    240      -3.5039      2.00000
    241      -3.4831      2.00000
    242      -3.4727      2.00000
    243      -3.4491      2.00000
    244      -3.4402      2.00000
    245      -3.4014      2.00000
    246      -3.3955      2.00000
    247      -3.3559      2.00000
    248      -3.3458      2.00000
    249      -3.3152      2.00000
    250      -3.2929      2.00000
    251      -3.2707      2.00000
    252      -3.2490      2.00000
    253      -3.2362      2.00000
    254      -3.2034      2.00000
    255      -3.1887      2.00000
    256      -3.1719      2.00000
    257      -3.1455      2.00000
    258      -3.1269      2.00000
    259      -3.1003      2.00000
    260      -3.0900      2.00000
    261      -3.0840      2.00000
    262      -3.0614      2.00000
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    264      -3.0108      2.00000
    265      -3.0014      2.00000
    266      -2.9785      2.00000
    267      -2.9727      2.00000
    268      -2.9504      2.00000
    269      -2.8802      2.00000
    270      -2.8499      2.00000
    271      -2.8147      2.00000
    272      -2.7566      2.00000
    273      -2.7263      2.00000
    274      -2.6976      2.00000
    275      -2.6606      2.00000
    276      -2.5589      2.00000
    277      -2.5015      2.00000
    278      -2.4614      2.00000
    279      -2.4235      2.00000
    280      -1.2545      1.99989
    281       2.5444     -0.00000
    282       3.1357     -0.00000
    283       3.6286     -0.00000
    284       4.0480     -0.00000
    285       4.3689      0.00000
    286       4.4687      0.00000
    287       4.5003      0.00000
    288       4.5614      0.00000
    289       4.6259      0.00000
    290       4.8273      0.00000
    291       4.8395      0.00000
    292       5.1425      0.00000
    293       5.1540      0.00000
    294       5.1840      0.00000
    295       5.2354      0.00000
    296       5.2814      0.00000
    297       5.3619      0.00000
    298       5.3853      0.00000
    299       5.4572      0.00000
    300       5.4888      0.00000
    301       5.5977      0.00000
    302       5.6363      0.00000
    303       5.7161      0.00000
    304       5.7286      0.00000
    305       5.8531      0.00000
    306       5.9087      0.00000
    307       5.9985      0.00000
    308       6.0148      0.00000
    309       6.0800      0.00000
    310       6.1355      0.00000
    311       6.1901      0.00000
    312       6.2164      0.00000
    313       6.2383      0.00000
    314       6.2691      0.00000
    315       6.3275      0.00000
    316       6.3457      0.00000
    317       6.3593      0.00000
    318       6.4062      0.00000
    319       6.4565      0.00000
    320       6.5063      0.00000
    321       6.5465      0.00000
    322       6.5593      0.00000
    323       6.5817      0.00000
    324       6.5956      0.00000
    325       6.6234      0.00000
    326       6.6537      0.00000
    327       6.6684      0.00000
    328       6.7370      0.00000
    329       6.7628      0.00000
    330       6.7992      0.00000
    331       6.8177      0.00000
    332       6.8352      0.00000
    333       6.8511      0.00000
    334       6.8762      0.00000
    335       6.8833      0.00000
    336       6.9284      0.00000
    337       6.9808      0.00000
    338       7.0084      0.00000
    339       7.0320      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4638      2.00000
      2     -21.9735      2.00000
      3     -21.8173      2.00000
      4     -21.7337      2.00000
      5     -21.7095      2.00000
      6     -21.6186      2.00000
      7     -21.5590      2.00000
      8     -21.5233      2.00000
      9     -21.4429      2.00000
     10     -21.3958      2.00000
     11     -21.3673      2.00000
     12     -21.3283      2.00000
     13     -21.3076      2.00000
     14     -21.2914      2.00000
     15     -21.2636      2.00000
     16     -21.2478      2.00000
     17     -21.2156      2.00000
     18     -21.1884      2.00000
     19     -20.9973      2.00000
     20     -20.9818      2.00000
     21     -20.8689      2.00000
     22     -20.8374      2.00000
     23     -20.8285      2.00000
     24     -20.7846      2.00000
     25     -20.7240      2.00000
     26     -20.6892      2.00000
     27     -20.6642      2.00000
     28     -20.6155      2.00000
     29     -20.6000      2.00000
     30     -20.5581      2.00000
     31     -20.4834      2.00000
     32     -20.4461      2.00000
     33     -20.4335      2.00000
     34     -20.3858      2.00000
     35     -20.3304      2.00000
     36     -20.3078      2.00000
     37     -20.2562      2.00000
     38     -20.2402      2.00000
     39     -20.2197      2.00000
     40     -20.2033      2.00000
     41     -20.1742      2.00000
     42     -20.1455      2.00000
     43     -20.1183      2.00000
     44     -20.0908      2.00000
     45     -20.0492      2.00000
     46     -20.0350      2.00000
     47     -20.0258      2.00000
     48     -20.0020      2.00000
     49     -19.9835      2.00000
     50     -19.9801      2.00000
     51     -19.9426      2.00000
     52     -19.9286      2.00000
     53     -19.8921      2.00000
     54     -19.8818      2.00000
     55     -19.8625      2.00000
     56     -19.8287      2.00000
     57     -19.8196      2.00000
     58     -19.7768      2.00000
     59     -19.7638      2.00000
     60     -19.7520      2.00000
     61     -19.7430      2.00000
     62     -19.7368      2.00000
     63     -19.7282      2.00000
     64     -19.7160      2.00000
     65     -19.6682      2.00000
     66     -19.6476      2.00000
     67     -19.5656      2.00000
     68     -19.5429      2.00000
     69     -19.5163      2.00000
     70     -19.2261      2.00000
     71     -11.5227      2.00000
     72     -11.4000      2.00000
     73     -11.2223      2.00000
     74     -11.0851      2.00000
     75     -11.0033      2.00000
     76     -10.9155      2.00000
     77     -10.7140      2.00000
     78     -10.6689      2.00000
     79     -10.6147      2.00000
     80     -10.5901      2.00000
     81     -10.5800      2.00000
     82     -10.5207      2.00000
     83     -10.4320      2.00000
     84     -10.3606      2.00000
     85     -10.0457      2.00000
     86      -9.9650      2.00000
     87      -9.8856      2.00000
     88      -9.7928      2.00000
     89      -9.6618      2.00000
     90      -9.3502      2.00000
     91      -9.2876      2.00000
     92      -9.2271      2.00000
     93      -9.1923      2.00000
     94      -9.1713      2.00000
     95      -9.1568      2.00000
     96      -9.1257      2.00000
     97      -9.0891      2.00000
     98      -8.9662      2.00000
     99      -8.8491      2.00000
    100      -8.7854      2.00000
    101      -8.7423      2.00000
    102      -8.6777      2.00000
    103      -8.6272      2.00000
    104      -8.5585      2.00000
    105      -8.4875      2.00000
    106      -8.3710      2.00000
    107      -8.2733      2.00000
    108      -8.2605      2.00000
    109      -8.1622      2.00000
    110      -8.1195      2.00000
    111      -8.0893      2.00000
    112      -8.0428      2.00000
    113      -8.0316      2.00000
    114      -8.0190      2.00000
    115      -7.9953      2.00000
    116      -7.9728      2.00000
    117      -7.9285      2.00000
    118      -7.9153      2.00000
    119      -7.8787      2.00000
    120      -7.8648      2.00000
    121      -7.8400      2.00000
    122      -7.8193      2.00000
    123      -7.7896      2.00000
    124      -7.7529      2.00000
    125      -7.7367      2.00000
    126      -7.7296      2.00000
    127      -7.7067      2.00000
    128      -7.6715      2.00000
    129      -7.6515      2.00000
    130      -7.5888      2.00000
    131      -7.5708      2.00000
    132      -7.5140      2.00000
    133      -7.4646      2.00000
    134      -7.4371      2.00000
    135      -7.4286      2.00000
    136      -7.4155      2.00000
    137      -7.3363      2.00000
    138      -7.1935      2.00000
    139      -7.1313      2.00000
    140      -7.0296      2.00000
    141      -6.9586      2.00000
    142      -6.7464      2.00000
    143      -6.2061      2.00000
    144      -6.0720      2.00000
    145      -5.9613      2.00000
    146      -5.8636      2.00000
    147      -5.7886      2.00000
    148      -5.7272      2.00000
    149      -5.7037      2.00000
    150      -5.7018      2.00000
    151      -5.6717      2.00000
    152      -5.6339      2.00000
    153      -5.5792      2.00000
    154      -5.5596      2.00000
    155      -5.5226      2.00000
    156      -5.4908      2.00000
    157      -5.4590      2.00000
    158      -5.3954      2.00000
    159      -5.3710      2.00000
    160      -5.3612      2.00000
    161      -5.3457      2.00000
    162      -5.3352      2.00000
    163      -5.3069      2.00000
    164      -5.2633      2.00000
    165      -5.2564      2.00000
    166      -5.2197      2.00000
    167      -5.2009      2.00000
    168      -5.1859      2.00000
    169      -5.1498      2.00000
    170      -5.1356      2.00000
    171      -5.1319      2.00000
    172      -5.0793      2.00000
    173      -5.0691      2.00000
    174      -5.0532      2.00000
    175      -5.0192      2.00000
    176      -5.0051      2.00000
    177      -4.9866      2.00000
    178      -4.9703      2.00000
    179      -4.9258      2.00000
    180      -4.8830      2.00000
    181      -4.8706      2.00000
    182      -4.8510      2.00000
    183      -4.8269      2.00000
    184      -4.7809      2.00000
    185      -4.7716      2.00000
    186      -4.7465      2.00000
    187      -4.6965      2.00000
    188      -4.6892      2.00000
    189      -4.6637      2.00000
    190      -4.6335      2.00000
    191      -4.6171      2.00000
    192      -4.5890      2.00000
    193      -4.5508      2.00000
    194      -4.5270      2.00000
    195      -4.5204      2.00000
    196      -4.5042      2.00000
    197      -4.4857      2.00000
    198      -4.4800      2.00000
    199      -4.4583      2.00000
    200      -4.4366      2.00000
    201      -4.4019      2.00000
    202      -4.3778      2.00000
    203      -4.3672      2.00000
    204      -4.3507      2.00000
    205      -4.3207      2.00000
    206      -4.3038      2.00000
    207      -4.2746      2.00000
    208      -4.2439      2.00000
    209      -4.2382      2.00000
    210      -4.2286      2.00000
    211      -4.1732      2.00000
    212      -4.1609      2.00000
    213      -4.1427      2.00000
    214      -4.1219      2.00000
    215      -4.0947      2.00000
    216      -4.0787      2.00000
    217      -4.0730      2.00000
    218      -4.0630      2.00000
    219      -3.9803      2.00000
    220      -3.9596      2.00000
    221      -3.9199      2.00000
    222      -3.8846      2.00000
    223      -3.8768      2.00000
    224      -3.8620      2.00000
    225      -3.8508      2.00000
    226      -3.8314      2.00000
    227      -3.8242      2.00000
    228      -3.8200      2.00000
    229      -3.7988      2.00000
    230      -3.7523      2.00000
    231      -3.7404      2.00000
    232      -3.7200      2.00000
    233      -3.6911      2.00000
    234      -3.6838      2.00000
    235      -3.6647      2.00000
    236      -3.6316      2.00000
    237      -3.6103      2.00000
    238      -3.5752      2.00000
    239      -3.5513      2.00000
    240      -3.5422      2.00000
    241      -3.5004      2.00000
    242      -3.4586      2.00000
    243      -3.4443      2.00000
    244      -3.4004      2.00000
    245      -3.3925      2.00000
    246      -3.3552      2.00000
    247      -3.3427      2.00000
    248      -3.3337      2.00000
    249      -3.2995      2.00000
    250      -3.2881      2.00000
    251      -3.2788      2.00000
    252      -3.2659      2.00000
    253      -3.2226      2.00000
    254      -3.2044      2.00000
    255      -3.1817      2.00000
    256      -3.1437      2.00000
    257      -3.1364      2.00000
    258      -3.1106      2.00000
    259      -3.0997      2.00000
    260      -3.0849      2.00000
    261      -3.0729      2.00000
    262      -3.0605      2.00000
    263      -3.0319      2.00000
    264      -3.0134      2.00000
    265      -2.9974      2.00000
    266      -2.9870      2.00000
    267      -2.9619      2.00000
    268      -2.9303      2.00000
    269      -2.8860      2.00000
    270      -2.8847      2.00000
    271      -2.8161      2.00000
    272      -2.7968      2.00000
    273      -2.7396      2.00000
    274      -2.6624      2.00000
    275      -2.6310      2.00000
    276      -2.5836      2.00000
    277      -2.5129      2.00000
    278      -2.4691      2.00000
    279      -2.4637      2.00000
    280      -1.2543      1.99952
    281       2.8276     -0.00000
    282       3.5728     -0.00000
    283       3.6636     -0.00000
    284       3.7410     -0.00000
    285       3.9829     -0.00000
    286       4.1889     -0.00000
    287       4.3441      0.00000
    288       4.7465      0.00000
    289       4.7547      0.00000
    290       4.7707      0.00000
    291       4.8330      0.00000
    292       4.8782      0.00000
    293       4.9153      0.00000
    294       5.1064      0.00000
    295       5.1719      0.00000
    296       5.3263      0.00000
    297       5.3959      0.00000
    298       5.4568      0.00000
    299       5.5405      0.00000
    300       5.6210      0.00000
    301       5.6716      0.00000
    302       5.7368      0.00000
    303       5.7672      0.00000
    304       5.7987      0.00000
    305       5.8226      0.00000
    306       5.9026      0.00000
    307       5.9793      0.00000
    308       6.0626      0.00000
    309       6.1052      0.00000
    310       6.1302      0.00000
    311       6.1519      0.00000
    312       6.1808      0.00000
    313       6.2403      0.00000
    314       6.2956      0.00000
    315       6.3075      0.00000
    316       6.3811      0.00000
    317       6.4032      0.00000
    318       6.4405      0.00000
    319       6.5071      0.00000
    320       6.5262      0.00000
    321       6.5471      0.00000
    322       6.5841      0.00000
    323       6.6202      0.00000
    324       6.6523      0.00000
    325       6.6623      0.00000
    326       6.6999      0.00000
    327       6.7357      0.00000
    328       6.7573      0.00000
    329       6.7812      0.00000
    330       6.8133      0.00000
    331       6.8279      0.00000
    332       6.8457      0.00000
    333       6.8564      0.00000
    334       6.8974      0.00000
    335       6.9251      0.00000
    336       6.9442      0.00000
    337       6.9465      0.00000
    338       6.9927      0.00000
    339       7.0541      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4690      2.00000
      2     -21.9071      2.00000
      3     -21.8563      2.00000
      4     -21.7697      2.00000
      5     -21.7297      2.00000
      6     -21.5814      2.00000
      7     -21.5604      2.00000
      8     -21.5067      2.00000
      9     -21.4770      2.00000
     10     -21.3768      2.00000
     11     -21.3714      2.00000
     12     -21.3504      2.00000
     13     -21.3164      2.00000
     14     -21.2959      2.00000
     15     -21.2609      2.00000
     16     -21.2292      2.00000
     17     -21.2037      2.00000
     18     -21.1225      2.00000
     19     -21.0153      2.00000
     20     -20.9888      2.00000
     21     -20.9118      2.00000
     22     -20.8800      2.00000
     23     -20.8061      2.00000
     24     -20.7866      2.00000
     25     -20.7486      2.00000
     26     -20.7003      2.00000
     27     -20.6522      2.00000
     28     -20.6016      2.00000
     29     -20.5803      2.00000
     30     -20.5426      2.00000
     31     -20.5048      2.00000
     32     -20.4772      2.00000
     33     -20.4245      2.00000
     34     -20.3731      2.00000
     35     -20.3356      2.00000
     36     -20.2815      2.00000
     37     -20.2549      2.00000
     38     -20.2424      2.00000
     39     -20.2352      2.00000
     40     -20.2123      2.00000
     41     -20.1911      2.00000
     42     -20.1414      2.00000
     43     -20.1041      2.00000
     44     -20.0681      2.00000
     45     -20.0520      2.00000
     46     -20.0408      2.00000
     47     -20.0148      2.00000
     48     -19.9882      2.00000
     49     -19.9592      2.00000
     50     -19.9545      2.00000
     51     -19.9167      2.00000
     52     -19.9062      2.00000
     53     -19.8942      2.00000
     54     -19.8779      2.00000
     55     -19.8584      2.00000
     56     -19.8530      2.00000
     57     -19.8343      2.00000
     58     -19.7947      2.00000
     59     -19.7854      2.00000
     60     -19.7784      2.00000
     61     -19.7741      2.00000
     62     -19.7523      2.00000
     63     -19.6891      2.00000
     64     -19.6655      2.00000
     65     -19.6489      2.00000
     66     -19.6267      2.00000
     67     -19.6171      2.00000
     68     -19.5885      2.00000
     69     -19.5058      2.00000
     70     -19.2262      2.00000
     71     -11.5551      2.00000
     72     -11.4504      2.00000
     73     -11.2265      2.00000
     74     -11.0626      2.00000
     75     -10.8942      2.00000
     76     -10.8715      2.00000
     77     -10.7717      2.00000
     78     -10.6818      2.00000
     79     -10.6097      2.00000
     80     -10.5347      2.00000
     81     -10.5266      2.00000
     82     -10.5126      2.00000
     83     -10.4840      2.00000
     84     -10.4633      2.00000
     85     -10.0028      2.00000
     86      -9.9465      2.00000
     87      -9.9170      2.00000
     88      -9.8773      2.00000
     89      -9.4460      2.00000
     90      -9.3594      2.00000
     91      -9.3436      2.00000
     92      -9.2822      2.00000
     93      -9.2255      2.00000
     94      -9.1876      2.00000
     95      -9.1356      2.00000
     96      -9.1206      2.00000
     97      -9.1017      2.00000
     98      -8.9324      2.00000
     99      -8.8856      2.00000
    100      -8.7452      2.00000
    101      -8.6290      2.00000
    102      -8.5731      2.00000
    103      -8.4948      2.00000
    104      -8.4693      2.00000
    105      -8.4280      2.00000
    106      -8.3988      2.00000
    107      -8.3896      2.00000
    108      -8.3695      2.00000
    109      -8.3145      2.00000
    110      -8.2323      2.00000
    111      -8.1877      2.00000
    112      -8.1402      2.00000
    113      -8.0815      2.00000
    114      -8.0308      2.00000
    115      -7.9823      2.00000
    116      -7.9494      2.00000
    117      -7.9295      2.00000
    118      -7.8924      2.00000
    119      -7.8602      2.00000
    120      -7.8489      2.00000
    121      -7.8322      2.00000
    122      -7.8009      2.00000
    123      -7.7773      2.00000
    124      -7.7582      2.00000
    125      -7.7347      2.00000
    126      -7.7252      2.00000
    127      -7.6888      2.00000
    128      -7.6543      2.00000
    129      -7.6240      2.00000
    130      -7.6134      2.00000
    131      -7.5957      2.00000
    132      -7.5224      2.00000
    133      -7.4998      2.00000
    134      -7.4316      2.00000
    135      -7.3887      2.00000
    136      -7.3703      2.00000
    137      -7.3558      2.00000
    138      -7.2580      2.00000
    139      -7.1288      2.00000
    140      -7.0298      2.00000
    141      -6.9814      2.00000
    142      -6.6990      2.00000
    143      -6.2366      2.00000
    144      -6.0548      2.00000
    145      -6.0078      2.00000
    146      -5.8902      2.00000
    147      -5.7901      2.00000
    148      -5.6994      2.00000
    149      -5.6565      2.00000
    150      -5.6174      2.00000
    151      -5.6105      2.00000
    152      -5.5937      2.00000
    153      -5.5559      2.00000
    154      -5.5456      2.00000
    155      -5.5173      2.00000
    156      -5.4950      2.00000
    157      -5.4630      2.00000
    158      -5.4261      2.00000
    159      -5.4143      2.00000
    160      -5.4000      2.00000
    161      -5.3647      2.00000
    162      -5.3351      2.00000
    163      -5.3143      2.00000
    164      -5.2664      2.00000
    165      -5.2221      2.00000
    166      -5.1972      2.00000
    167      -5.1852      2.00000
    168      -5.1624      2.00000
    169      -5.1495      2.00000
    170      -5.1147      2.00000
    171      -5.0910      2.00000
    172      -5.0730      2.00000
    173      -5.0499      2.00000
    174      -5.0285      2.00000
    175      -5.0033      2.00000
    176      -4.9759      2.00000
    177      -4.9491      2.00000
    178      -4.9381      2.00000
    179      -4.9182      2.00000
    180      -4.8678      2.00000
    181      -4.8585      2.00000
    182      -4.8221      2.00000
    183      -4.8075      2.00000
    184      -4.7918      2.00000
    185      -4.7720      2.00000
    186      -4.7555      2.00000
    187      -4.7375      2.00000
    188      -4.7305      2.00000
    189      -4.6960      2.00000
    190      -4.6855      2.00000
    191      -4.6503      2.00000
    192      -4.6489      2.00000
    193      -4.6056      2.00000
    194      -4.5835      2.00000
    195      -4.5636      2.00000
    196      -4.5283      2.00000
    197      -4.5056      2.00000
    198      -4.4811      2.00000
    199      -4.4550      2.00000
    200      -4.4187      2.00000
    201      -4.3880      2.00000
    202      -4.3683      2.00000
    203      -4.3473      2.00000
    204      -4.3362      2.00000
    205      -4.3035      2.00000
    206      -4.2760      2.00000
    207      -4.2486      2.00000
    208      -4.2254      2.00000
    209      -4.2073      2.00000
    210      -4.1786      2.00000
    211      -4.1605      2.00000
    212      -4.1394      2.00000
    213      -4.1349      2.00000
    214      -4.1075      2.00000
    215      -4.0819      2.00000
    216      -4.0649      2.00000
    217      -4.0465      2.00000
    218      -4.0202      2.00000
    219      -4.0068      2.00000
    220      -3.9948      2.00000
    221      -3.9873      2.00000
    222      -3.9408      2.00000
    223      -3.9380      2.00000
    224      -3.9319      2.00000
    225      -3.8956      2.00000
    226      -3.8628      2.00000
    227      -3.8412      2.00000
    228      -3.8071      2.00000
    229      -3.7679      2.00000
    230      -3.7356      2.00000
    231      -3.7112      2.00000
    232      -3.6981      2.00000
    233      -3.6957      2.00000
    234      -3.6669      2.00000
    235      -3.6392      2.00000
    236      -3.6081      2.00000
    237      -3.6068      2.00000
    238      -3.5929      2.00000
    239      -3.5232      2.00000
    240      -3.4919      2.00000
    241      -3.4744      2.00000
    242      -3.4592      2.00000
    243      -3.4308      2.00000
    244      -3.4213      2.00000
    245      -3.4136      2.00000
    246      -3.3415      2.00000
    247      -3.3385      2.00000
    248      -3.3293      2.00000
    249      -3.3084      2.00000
    250      -3.2804      2.00000
    251      -3.2676      2.00000
    252      -3.2478      2.00000
    253      -3.2233      2.00000
    254      -3.2165      2.00000
    255      -3.1935      2.00000
    256      -3.1841      2.00000
    257      -3.1530      2.00000
    258      -3.1378      2.00000
    259      -3.1219      2.00000
    260      -3.1032      2.00000
    261      -3.0834      2.00000
    262      -3.0773      2.00000
    263      -3.0466      2.00000
    264      -3.0012      2.00000
    265      -2.9865      2.00000
    266      -2.9547      2.00000
    267      -2.9506      2.00000
    268      -2.9248      2.00000
    269      -2.9106      2.00000
    270      -2.8828      2.00000
    271      -2.8713      2.00000
    272      -2.7779      2.00000
    273      -2.7216      2.00000
    274      -2.6777      2.00000
    275      -2.6214      2.00000
    276      -2.6109      2.00000
    277      -2.4900      2.00000
    278      -2.4791      2.00000
    279      -2.4453      2.00000
    280      -1.2548      2.00066
    281       3.0144     -0.00000
    282       3.3071     -0.00000
    283       3.6255     -0.00000
    284       3.6743     -0.00000
    285       4.0746     -0.00000
    286       4.1050     -0.00000
    287       4.4448      0.00000
    288       4.6816      0.00000
    289       4.7668      0.00000
    290       4.7774      0.00000
    291       4.8271      0.00000
    292       4.8335      0.00000
    293       5.0550      0.00000
    294       5.1563      0.00000
    295       5.2718      0.00000
    296       5.3022      0.00000
    297       5.3830      0.00000
    298       5.4838      0.00000
    299       5.5422      0.00000
    300       5.5831      0.00000
    301       5.6481      0.00000
    302       5.6597      0.00000
    303       5.7486      0.00000
    304       5.8062      0.00000
    305       5.8712      0.00000
    306       5.8987      0.00000
    307       5.9257      0.00000
    308       5.9910      0.00000
    309       6.0258      0.00000
    310       6.1082      0.00000
    311       6.1853      0.00000
    312       6.2631      0.00000
    313       6.2864      0.00000
    314       6.3072      0.00000
    315       6.3855      0.00000
    316       6.3970      0.00000
    317       6.4192      0.00000
    318       6.4495      0.00000
    319       6.4671      0.00000
    320       6.4873      0.00000
    321       6.5239      0.00000
    322       6.5288      0.00000
    323       6.6071      0.00000
    324       6.6338      0.00000
    325       6.6595      0.00000
    326       6.6717      0.00000
    327       6.7219      0.00000
    328       6.7549      0.00000
    329       6.7797      0.00000
    330       6.7821      0.00000
    331       6.8000      0.00000
    332       6.8343      0.00000
    333       6.8457      0.00000
    334       6.9251      0.00000
    335       6.9392      0.00000
    336       6.9851      0.00000
    337       6.9957      0.00000
    338       7.0235      0.00000
    339       7.1073      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4530      2.00000
      2     -21.9447      2.00000
      3     -21.8268      2.00000
      4     -21.7431      2.00000
      5     -21.6820      2.00000
      6     -21.6593      2.00000
      7     -21.5727      2.00000
      8     -21.5087      2.00000
      9     -21.4827      2.00000
     10     -21.4487      2.00000
     11     -21.3959      2.00000
     12     -21.3732      2.00000
     13     -21.3123      2.00000
     14     -21.2948      2.00000
     15     -21.2293      2.00000
     16     -21.1848      2.00000
     17     -21.1502      2.00000
     18     -21.1086      2.00000
     19     -21.0761      2.00000
     20     -20.9745      2.00000
     21     -20.9538      2.00000
     22     -20.9194      2.00000
     23     -20.8208      2.00000
     24     -20.7930      2.00000
     25     -20.7289      2.00000
     26     -20.6785      2.00000
     27     -20.6482      2.00000
     28     -20.5811      2.00000
     29     -20.5305      2.00000
     30     -20.5008      2.00000
     31     -20.4668      2.00000
     32     -20.4364      2.00000
     33     -20.4149      2.00000
     34     -20.3912      2.00000
     35     -20.3713      2.00000
     36     -20.3340      2.00000
     37     -20.2553      2.00000
     38     -20.2143      2.00000
     39     -20.1856      2.00000
     40     -20.1399      2.00000
     41     -20.1195      2.00000
     42     -20.1151      2.00000
     43     -20.0979      2.00000
     44     -20.0826      2.00000
     45     -20.0703      2.00000
     46     -20.0638      2.00000
     47     -20.0383      2.00000
     48     -20.0206      2.00000
     49     -19.9903      2.00000
     50     -19.9650      2.00000
     51     -19.9492      2.00000
     52     -19.9295      2.00000
     53     -19.8924      2.00000
     54     -19.8799      2.00000
     55     -19.8617      2.00000
     56     -19.8469      2.00000
     57     -19.8372      2.00000
     58     -19.7997      2.00000
     59     -19.7863      2.00000
     60     -19.7734      2.00000
     61     -19.7585      2.00000
     62     -19.7465      2.00000
     63     -19.7422      2.00000
     64     -19.7250      2.00000
     65     -19.6357      2.00000
     66     -19.6175      2.00000
     67     -19.6111      2.00000
     68     -19.5866      2.00000
     69     -19.5051      2.00000
     70     -19.2261      2.00000
     71     -11.4066      2.00000
     72     -11.2310      2.00000
     73     -11.1729      2.00000
     74     -11.1078      2.00000
     75     -11.0772      2.00000
     76     -10.8980      2.00000
     77     -10.8509      2.00000
     78     -10.8336      2.00000
     79     -10.7689      2.00000
     80     -10.7074      2.00000
     81     -10.5136      2.00000
     82     -10.4350      2.00000
     83     -10.3370      2.00000
     84     -10.3037      2.00000
     85     -10.0312      2.00000
     86      -9.9915      2.00000
     87      -9.8632      2.00000
     88      -9.7332      2.00000
     89      -9.5541      2.00000
     90      -9.4741      2.00000
     91      -9.4582      2.00000
     92      -9.2836      2.00000
     93      -9.2446      2.00000
     94      -9.1407      2.00000
     95      -9.1000      2.00000
     96      -9.0107      2.00000
     97      -8.9331      2.00000
     98      -8.8566      2.00000
     99      -8.8014      2.00000
    100      -8.7728      2.00000
    101      -8.7217      2.00000
    102      -8.7085      2.00000
    103      -8.6307      2.00000
    104      -8.4863      2.00000
    105      -8.4471      2.00000
    106      -8.4246      2.00000
    107      -8.3557      2.00000
    108      -8.3440      2.00000
    109      -8.3208      2.00000
    110      -8.2395      2.00000
    111      -8.1673      2.00000
    112      -8.0764      2.00000
    113      -8.0000      2.00000
    114      -7.9963      2.00000
    115      -7.9700      2.00000
    116      -7.9492      2.00000
    117      -7.9274      2.00000
    118      -7.9167      2.00000
    119      -7.8858      2.00000
    120      -7.8574      2.00000
    121      -7.8272      2.00000
    122      -7.8164      2.00000
    123      -7.7856      2.00000
    124      -7.7728      2.00000
    125      -7.7415      2.00000
    126      -7.7015      2.00000
    127      -7.6890      2.00000
    128      -7.6579      2.00000
    129      -7.6460      2.00000
    130      -7.6199      2.00000
    131      -7.6056      2.00000
    132      -7.5165      2.00000
    133      -7.5092      2.00000
    134      -7.4554      2.00000
    135      -7.4000      2.00000
    136      -7.3932      2.00000
    137      -7.3831      2.00000
    138      -7.1741      2.00000
    139      -7.1494      2.00000
    140      -7.0290      2.00000
    141      -6.9747      2.00000
    142      -6.7455      2.00000
    143      -6.1581      2.00000
    144      -6.0671      2.00000
    145      -5.9606      2.00000
    146      -5.8602      2.00000
    147      -5.7832      2.00000
    148      -5.7580      2.00000
    149      -5.6821      2.00000
    150      -5.6245      2.00000
    151      -5.6098      2.00000
    152      -5.5772      2.00000
    153      -5.5729      2.00000
    154      -5.5350      2.00000
    155      -5.5235      2.00000
    156      -5.5103      2.00000
    157      -5.4523      2.00000
    158      -5.4261      2.00000
    159      -5.3852      2.00000
    160      -5.3478      2.00000
    161      -5.3204      2.00000
    162      -5.3167      2.00000
    163      -5.3016      2.00000
    164      -5.2626      2.00000
    165      -5.2502      2.00000
    166      -5.2371      2.00000
    167      -5.2083      2.00000
    168      -5.1868      2.00000
    169      -5.1772      2.00000
    170      -5.1424      2.00000
    171      -5.1231      2.00000
    172      -5.0945      2.00000
    173      -5.0600      2.00000
    174      -5.0218      2.00000
    175      -5.0066      2.00000
    176      -4.9469      2.00000
    177      -4.9312      2.00000
    178      -4.9189      2.00000
    179      -4.8864      2.00000
    180      -4.8683      2.00000
    181      -4.8555      2.00000
    182      -4.8399      2.00000
    183      -4.8235      2.00000
    184      -4.8148      2.00000
    185      -4.7759      2.00000
    186      -4.7670      2.00000
    187      -4.7482      2.00000
    188      -4.7326      2.00000
    189      -4.6945      2.00000
    190      -4.6707      2.00000
    191      -4.6622      2.00000
    192      -4.6353      2.00000
    193      -4.5933      2.00000
    194      -4.5703      2.00000
    195      -4.5406      2.00000
    196      -4.4869      2.00000
    197      -4.4651      2.00000
    198      -4.4570      2.00000
    199      -4.4228      2.00000
    200      -4.4083      2.00000
    201      -4.3800      2.00000
    202      -4.3596      2.00000
    203      -4.3479      2.00000
    204      -4.3163      2.00000
    205      -4.2816      2.00000
    206      -4.2708      2.00000
    207      -4.2389      2.00000
    208      -4.2200      2.00000
    209      -4.2022      2.00000
    210      -4.2000      2.00000
    211      -4.1968      2.00000
    212      -4.1628      2.00000
    213      -4.1564      2.00000
    214      -4.1476      2.00000
    215      -4.1139      2.00000
    216      -4.0656      2.00000
    217      -4.0457      2.00000
    218      -4.0184      2.00000
    219      -3.9843      2.00000
    220      -3.9691      2.00000
    221      -3.9545      2.00000
    222      -3.9365      2.00000
    223      -3.9137      2.00000
    224      -3.9085      2.00000
    225      -3.8780      2.00000
    226      -3.8662      2.00000
    227      -3.8258      2.00000
    228      -3.8238      2.00000
    229      -3.7890      2.00000
    230      -3.7821      2.00000
    231      -3.7403      2.00000
    232      -3.7283      2.00000
    233      -3.7131      2.00000
    234      -3.6891      2.00000
    235      -3.6767      2.00000
    236      -3.6489      2.00000
    237      -3.6117      2.00000
    238      -3.5772      2.00000
    239      -3.5651      2.00000
    240      -3.5326      2.00000
    241      -3.5168      2.00000
    242      -3.4963      2.00000
    243      -3.4262      2.00000
    244      -3.4026      2.00000
    245      -3.3917      2.00000
    246      -3.3425      2.00000
    247      -3.3293      2.00000
    248      -3.3071      2.00000
    249      -3.2925      2.00000
    250      -3.2511      2.00000
    251      -3.2459      2.00000
    252      -3.2340      2.00000
    253      -3.2083      2.00000
    254      -3.1962      2.00000
    255      -3.1889      2.00000
    256      -3.1565      2.00000
    257      -3.1396      2.00000
    258      -3.1261      2.00000
    259      -3.1160      2.00000
    260      -3.0822      2.00000
    261      -3.0676      2.00000
    262      -3.0667      2.00000
    263      -3.0416      2.00000
    264      -3.0014      2.00000
    265      -2.9939      2.00000
    266      -2.9693      2.00000
    267      -2.9415      2.00000
    268      -2.9354      2.00000
    269      -2.9006      2.00000
    270      -2.8885      2.00000
    271      -2.8814      2.00000
    272      -2.8107      2.00000
    273      -2.7366      2.00000
    274      -2.7230      2.00000
    275      -2.5723      2.00000
    276      -2.5554      2.00000
    277      -2.5350      2.00000
    278      -2.5010      2.00000
    279      -2.4929      2.00000
    280      -1.2545      1.99993
    281       3.2311     -0.00000
    282       3.5465     -0.00000
    283       4.0194     -0.00000
    284       4.0584     -0.00000
    285       4.0902     -0.00000
    286       4.1133     -0.00000
    287       4.1548     -0.00000
    288       4.2178     -0.00000
    289       4.4106      0.00000
    290       4.4823      0.00000
    291       4.6572      0.00000
    292       4.6992      0.00000
    293       4.8365      0.00000
    294       4.9938      0.00000
    295       5.0992      0.00000
    296       5.2228      0.00000
    297       5.3195      0.00000
    298       5.3810      0.00000
    299       5.4913      0.00000
    300       5.6332      0.00000
    301       5.6507      0.00000
    302       5.6760      0.00000
    303       5.7146      0.00000
    304       5.8475      0.00000
    305       5.9791      0.00000
    306       6.0071      0.00000
    307       6.1180      0.00000
    308       6.1245      0.00000
    309       6.1916      0.00000
    310       6.2546      0.00000
    311       6.2649      0.00000
    312       6.3250      0.00000
    313       6.3379      0.00000
    314       6.3598      0.00000
    315       6.3931      0.00000
    316       6.4592      0.00000
    317       6.4778      0.00000
    318       6.5087      0.00000
    319       6.5359      0.00000
    320       6.5537      0.00000
    321       6.5716      0.00000
    322       6.6332      0.00000
    323       6.6764      0.00000
    324       6.7044      0.00000
    325       6.7227      0.00000
    326       6.7513      0.00000
    327       6.7664      0.00000
    328       6.7743      0.00000
    329       6.8095      0.00000
    330       6.8550      0.00000
    331       6.8829      0.00000
    332       6.8918      0.00000
    333       6.9057      0.00000
    334       6.9275      0.00000
    335       6.9576      0.00000
    336       6.9745      0.00000
    337       6.9915      0.00000
    338       6.9978      0.00000
    339       7.0837      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.213  26.811  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.811  37.418  -0.003  -0.000  -0.002  -0.006  -0.000  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.989  -0.000   0.000
 -0.000  -0.000  -0.000   4.284  -0.000  -0.000   7.989  -0.000
 -0.001  -0.002   0.000  -0.000   4.284   0.000  -0.000   7.989
 -0.004  -0.006   7.989  -0.000   0.000  14.910  -0.001   0.000
 -0.000  -0.000  -0.000   7.989  -0.000  -0.001  14.909  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.909
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.076   0.198   0.019   0.074  -0.081  -0.009  -0.033
 -7.076   3.881  -0.116  -0.013  -0.041   0.046   0.006   0.019
  0.198  -0.116   5.977   0.058  -0.119  -1.968  -0.014   0.046
  0.019  -0.013   0.058   6.440   0.023  -0.014  -2.147  -0.009
  0.074  -0.041  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.081   0.046  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.009   0.006  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57896.96089 57792.30100-69466.11378   -89.44125   464.62305  -189.98171
  Hartree 67818.61142 67486.42826-57161.48275    -4.13532   483.89819  -128.65222
  E(xc)   -2611.09020 -2609.64184 -2611.21360     0.59017    -0.12199    -0.38881
  Local  ************************118724.40271    99.08651  -967.54266   288.42533
  n-local  -799.74611  -794.73505  -780.69153   -10.89958    -4.12627     0.16677
  augment   335.25885   332.07215   329.64869     0.90055     1.57494     1.88246
  Kinetic 10531.32542 10479.55239 10441.46504    11.42530    23.64680    26.64835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.0323210    -24.1231447    -40.3880336      7.5263798      1.9520569     -1.8998299
  in kB      -12.2673868    -17.3744932    -29.0891434      5.4208121      1.4059527     -1.3683366
  external PRESSURE =     -19.5770078 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
 -----------------------------------------------------------------------------------------------
   0.488E+01 0.113E+02 0.740E+02   -.438E+01 -.104E+02 -.740E+02   -.465E+00 -.777E+00 -.200E-01   -.343E-04 -.119E-03 -.227E-03
   0.234E+01 0.786E+01 0.232E+03   -.250E+01 -.765E+01 -.232E+03   0.799E-01 -.258E+00 -.298E+00   -.569E-05 -.444E-04 0.201E-03
   0.448E+02 0.565E+02 -.459E+03   -.448E+02 -.577E+02 0.459E+03   -.543E-01 0.119E+01 0.315E+00   0.416E-04 -.271E-03 0.408E-03
   0.245E+01 -.906E+01 0.508E+03   -.278E+01 0.117E+02 -.510E+03   0.324E+00 -.271E+01 0.147E+01   0.522E-04 -.418E-04 0.121E-03
   0.182E+02 0.449E-01 -.767E+02   -.153E+02 0.139E+01 0.773E+02   -.289E+01 -.878E+00 -.118E+01   -.990E-04 -.650E-04 -.455E-03
   0.815E+01 0.291E+00 0.376E+03   -.797E+01 -.105E+00 -.376E+03   -.185E+00 -.169E+00 0.295E+00   -.473E-04 -.516E-04 0.397E-03
   -.627E+01 0.452E+01 -.215E+03   -.319E+00 -.166E+01 0.216E+03   0.660E+01 -.288E+01 -.868E+00   0.740E-04 -.100E-03 -.125E-03
   -.445E+00 -.117E+00 0.749E+02   0.313E+00 -.623E-01 -.747E+02   0.234E-01 -.237E-01 0.128E-01   -.474E-06 0.742E-04 -.193E-03
   -.325E+00 0.555E+01 0.228E+03   0.184E+00 -.520E+01 -.228E+03   0.947E-01 -.349E+00 -.259E+00   0.633E-05 0.726E-08 0.235E-03
   0.285E+02 -.648E+02 -.452E+03   -.304E+02 0.640E+02 0.452E+03   0.193E+01 0.811E+00 0.664E+00   0.655E-04 0.332E-03 0.784E-03
   0.326E+01 -.146E+02 0.509E+03   -.349E+01 0.172E+02 -.511E+03   0.227E+00 -.261E+01 0.162E+01   0.506E-04 0.217E-03 0.243E-05
   0.882E+01 -.297E+00 -.104E+03   -.841E+01 -.579E+00 0.103E+03   0.195E-01 0.516E+00 0.110E+01   -.128E-03 0.659E-04 -.251E-03
   0.662E+01 -.219E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.820E-01 -.132E-01 0.383E+00   -.624E-04 0.117E-03 0.376E-03
   0.387E+01 0.234E+02 -.271E+03   -.341E+01 -.218E+02 0.273E+03   -.421E+00 -.158E+01 -.144E+01   0.654E-05 0.603E-04 -.143E-04
   -.411E+01 -.151E+01 0.822E+02   0.417E+01 0.106E+01 -.827E+02   -.371E-01 0.406E+00 0.261E+00   0.620E-04 -.102E-03 -.180E-03
   -.653E+01 0.636E+01 0.228E+03   0.652E+01 -.609E+01 -.228E+03   0.806E-01 -.314E+00 0.256E+00   -.109E-04 -.339E-04 0.215E-03
   -.479E+02 0.868E+02 -.498E+03   0.448E+02 -.831E+02 0.495E+03   0.313E+01 -.375E+01 0.253E+01   -.262E-04 -.203E-03 0.256E-03
   -.599E+01 -.428E+01 0.512E+03   0.559E+01 0.709E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   0.218E-04 -.108E-03 0.232E-03
   0.977E+00 -.169E+02 -.640E+02   -.174E+01 0.181E+02 0.634E+02   0.498E+00 -.374E+00 0.343E+00   0.964E-04 -.907E-04 -.441E-03
   -.126E+01 0.726E+00 0.381E+03   0.130E+01 -.688E+00 -.381E+03   -.259E-01 0.297E-01 -.334E+00   -.283E-05 -.526E-04 0.419E-03
   -.117E+02 -.259E+02 -.230E+03   0.145E+02 0.252E+02 0.228E+03   -.271E+01 0.716E+00 0.176E+01   -.173E-04 -.553E-04 -.165E-03
   -.255E+01 -.868E+01 0.752E+02   0.237E+01 0.767E+01 -.749E+02   0.125E+00 0.921E+00 -.194E+00   0.650E-04 0.119E-03 -.212E-03
   -.842E-02 0.449E+01 0.233E+03   0.398E+00 -.426E+01 -.233E+03   -.319E+00 -.198E+00 0.246E+00   -.442E-04 0.247E-04 0.225E-03
   -.411E+02 -.743E+02 -.480E+03   0.366E+02 0.758E+02 0.483E+03   0.447E+01 -.151E+01 -.320E+01   -.222E-04 0.183E-03 0.678E-03
   -.674E+01 -.683E+01 0.512E+03   0.621E+01 0.962E+01 -.514E+03   0.571E+00 -.279E+01 0.160E+01   0.459E-05 0.173E-03 0.119E-03
   -.371E+01 0.477E+01 -.103E+03   0.260E+01 -.627E+01 0.102E+03   0.150E+01 0.838E+00 0.252E+01   0.919E-04 0.325E-04 -.316E-03
   -.265E+01 -.644E+01 0.386E+03   0.244E+01 0.608E+01 -.386E+03   0.220E+00 0.375E+00 -.632E-01   -.158E-04 0.129E-03 0.446E-03
   -.204E+02 0.103E+02 -.282E+03   0.184E+02 -.118E+02 0.281E+03   0.199E+01 0.147E+01 0.104E+01   -.200E-04 0.599E-04 -.998E-04
   -.267E+02 0.230E+02 -.559E+03   0.301E+02 -.222E+02 0.557E+03   -.334E+01 -.789E+00 0.214E+01   -.897E-05 0.156E-03 0.719E-03
   -.306E+01 0.679E+02 -.576E+03   0.936E+00 -.667E+02 0.573E+03   0.208E+01 -.122E+01 0.292E+01   -.342E-04 -.167E-03 0.638E-03
   0.153E+02 -.999E+01 -.560E+03   -.134E+02 0.121E+02 0.560E+03   -.191E+01 -.211E+01 0.188E+00   -.145E-03 0.307E-03 0.991E-03
   0.768E+02 -.486E+02 0.903E+03   -.967E+02 0.416E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.852E-04 -.309E-03 -.263E-03
   0.512E+02 -.238E+02 -.116E+03   -.617E+02 0.360E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.247E-03 -.205E-03 -.470E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.710E+01 -.458E+03   0.240E+02 0.172E+01 -.240E+00   0.108E-04 -.972E-04 0.541E-03
   0.941E+02 0.984E+02 -.343E+03   -.105E+03 -.108E+03 0.324E+03   0.105E+02 0.981E+01 0.191E+02   -.490E-04 -.507E-03 0.218E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.108E+03 -.849E+03   0.655E+01 0.291E+02 -.144E+02   0.615E-04 -.126E-03 -.426E-03
   -.615E+02 -.288E+02 0.712E+02   0.799E+02 0.384E+02 -.802E+02   -.184E+02 -.982E+01 0.895E+01   -.155E-03 -.213E-03 -.584E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.904E+01 -.448E+03   -.211E+02 0.250E+01 -.652E-01   -.895E-05 -.123E-03 0.593E-03
   0.324E+02 -.269E+02 -.619E+03   -.251E+02 0.140E+02 0.634E+03   -.725E+01 0.128E+02 -.151E+02   0.161E-04 0.318E-03 0.676E-03
   0.167E+02 0.975E+02 0.709E+03   -.203E+02 -.121E+03 -.713E+03   0.369E+01 0.230E+02 0.437E+01   -.603E-04 -.320E-05 0.586E-03
   0.637E+02 -.117E+02 -.902E+02   -.775E+02 0.911E+01 0.748E+02   0.134E+02 0.197E+01 0.165E+02   0.235E-03 -.589E-04 -.790E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.442E+01   -.972E-04 -.125E-03 0.505E-03
   0.470E+02 -.959E+02 -.326E+03   -.517E+02 0.114E+03 0.342E+03   0.468E+01 -.181E+02 -.160E+02   -.140E-03 -.104E-03 -.493E-03
   -.212E+02 0.980E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.896E+01   0.115E-04 -.786E-04 -.133E-03
   0.763E+02 0.885E+02 -.866E+03   -.794E+02 -.724E+02 0.897E+03   0.307E+01 -.161E+02 -.305E+02   0.275E-03 -.540E-03 0.758E-03
   -.255E+02 -.453E+02 0.304E+03   0.320E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.830E-04 -.210E-03 0.897E-04
   -.544E+02 0.109E+03 -.959E+03   0.573E+02 -.116E+03 0.982E+03   -.289E+01 0.682E+01 -.229E+02   0.314E-04 0.489E-04 0.764E-03
   0.901E+02 -.465E+02 0.893E+03   -.116E+03 0.420E+02 -.913E+03   0.262E+02 0.444E+01 0.204E+02   0.241E-03 -.370E-03 0.497E-04
   0.727E+02 -.459E+02 -.683E+02   -.880E+02 0.550E+02 0.777E+02   0.150E+02 -.899E+01 -.985E+01   -.106E-03 0.207E-03 -.571E-03
   0.103E+03 -.282E+00 0.456E+03   -.127E+03 -.118E+01 -.455E+03   0.241E+02 0.151E+01 -.440E+00   0.624E-04 0.130E-03 0.590E-03
   -.650E+02 -.166E+02 -.450E+03   0.828E+02 0.564E+01 0.439E+03   -.178E+02 0.110E+02 0.111E+02   0.232E-04 0.532E-03 0.395E-03
   -.456E+02 0.852E+02 0.860E+03   0.397E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.144E-03 0.354E-03 -.627E-03
   -.520E+02 -.413E+02 0.597E+02   0.665E+02 0.517E+02 -.705E+02   -.146E+02 -.103E+02 0.108E+02   -.169E-03 0.195E-03 -.269E-03
   -.892E+02 0.393E+01 0.448E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.181E+00   -.295E-04 0.577E-04 0.629E-03
   -.635E+02 0.776E+02 -.700E+03   0.839E+02 -.850E+02 0.717E+03   -.204E+02 0.744E+01 -.167E+02   -.637E-04 -.179E-03 0.563E-03
   0.987E+01 0.949E+02 0.694E+03   -.121E+02 -.118E+03 -.697E+03   0.224E+01 0.232E+02 0.248E+01   -.763E-04 0.304E-03 0.524E-03
   0.486E+02 0.315E+02 -.145E+03   -.606E+02 -.351E+02 0.128E+03   0.121E+02 0.355E+01 0.172E+02   0.119E-03 0.105E-03 -.343E-03
   0.183E+02 -.986E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.164E+01 -.211E+02 -.375E+01   -.126E-03 0.144E-03 0.422E-03
   0.568E+02 0.199E+02 -.405E+03   -.688E+02 -.200E+02 0.421E+03   0.119E+02 0.215E+00 -.163E+02   -.884E-04 0.128E-03 -.210E-03
   -.356E+02 0.763E+02 0.131E+03   0.450E+02 -.954E+02 -.118E+03   -.933E+01 0.191E+02 -.132E+02   0.381E-04 0.119E-03 -.177E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.675E-04 0.383E-04 0.249E-03
   -.962E+02 -.575E+02 -.962E+03   0.105E+03 0.649E+02 0.987E+03   -.919E+01 -.743E+01 -.255E+02   0.113E-03 0.371E-03 0.146E-02
   0.682E+02 -.482E+02 0.909E+03   -.896E+02 0.416E+02 -.934E+03   0.214E+02 0.665E+01 0.249E+02   0.274E-04 -.295E-03 -.144E-03
   0.528E+02 -.160E+02 -.115E+03   -.659E+02 0.297E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.240E-03 -.236E-03 -.575E-03
   0.600E+02 0.410E+02 0.546E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.121E+02   0.101E-03 -.788E-04 0.707E-03
   -.222E+02 0.109E+03 -.355E+03   0.120E+02 -.123E+03 0.337E+03   0.102E+02 0.139E+02 0.184E+02   0.194E-03 -.406E-03 -.146E-03
   -.579E+02 0.821E+02 0.857E+03   0.546E+02 -.111E+03 -.841E+03   0.332E+01 0.289E+02 -.166E+02   0.250E-03 -.203E-03 -.209E-03
   -.790E+02 -.456E+02 0.118E+03   0.971E+02 0.571E+02 -.132E+03   -.180E+02 -.115E+02 0.136E+02   0.633E-04 -.174E-03 -.547E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.235E-04 -.115E-03 0.403E-03
   -.851E+02 -.104E+03 -.498E+03   0.961E+02 0.127E+03 0.492E+03   -.110E+02 -.233E+02 0.621E+01   -.171E-03 -.409E-04 0.414E-03
   0.131E+00 0.701E+02 0.697E+03   0.297E+00 -.869E+02 -.701E+03   -.380E+00 0.167E+02 0.368E+01   0.731E-04 -.821E-04 0.536E-03
   0.752E+01 0.637E+02 -.127E+03   -.120E+02 -.802E+02 0.113E+03   0.557E+01 0.162E+02 0.124E+02   -.245E-03 -.250E-03 -.347E-03
   0.541E+01 -.822E+02 0.644E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.488E+01   0.456E-04 -.175E-03 0.650E-03
   -.897E+01 -.143E+03 -.317E+03   0.136E+01 0.164E+03 0.331E+03   0.761E+01 -.209E+02 -.135E+02   0.207E-03 0.310E-04 -.456E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.744E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.251E-04 -.458E-04 -.767E-05
   0.152E+02 0.211E+03 -.911E+03   -.214E+02 -.236E+03 0.926E+03   0.612E+01 0.247E+02 -.154E+02   -.189E-03 -.518E-03 0.849E-03
   -.146E+02 -.615E+02 0.291E+03   0.180E+02 0.778E+02 -.300E+03   -.332E+01 -.163E+02 0.908E+01   0.753E-04 -.164E-03 0.113E-03
   0.737E+02 0.108E+03 -.101E+04   -.870E+02 -.109E+03 0.104E+04   0.134E+02 0.915E+00 -.298E+02   0.804E-04 -.548E-03 0.132E-02
   0.702E+02 -.466E+02 0.906E+03   -.923E+02 0.407E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.693E-04 -.377E-03 0.171E-03
   0.471E+02 -.597E+02 -.110E+03   -.582E+02 0.719E+02 0.125E+03   0.109E+02 -.121E+02 -.154E+02   0.262E-03 0.220E-03 -.706E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.645E-04 0.838E-04 0.783E-03
   -.390E+02 0.229E+01 -.498E+03   0.443E+02 -.173E+02 0.487E+03   -.529E+01 0.150E+02 0.106E+02   -.150E-03 0.409E-03 0.525E-03
   -.556E+02 0.823E+02 0.857E+03   0.512E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.125E-03 0.365E-03 -.317E-03
   -.599E+02 -.362E+02 0.813E+02   0.750E+02 0.482E+02 -.943E+02   -.151E+02 -.119E+02 0.130E+02   0.874E-05 0.162E-03 -.209E-03
   -.508E+02 0.348E+02 0.360E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.735E-05 0.137E-03 0.481E-03
   -.106E+03 0.588E+02 -.652E+03   0.124E+03 -.666E+02 0.659E+03   -.184E+02 0.784E+01 -.747E+01   -.381E-04 -.292E-03 0.178E-03
   0.464E+01 0.491E+02 0.702E+03   -.470E+01 -.641E+02 -.706E+03   0.119E+00 0.150E+02 0.389E+01   0.818E-04 0.370E-03 0.426E-03
   0.432E+02 0.619E+02 -.176E+03   -.566E+02 -.766E+02 0.161E+03   0.129E+02 0.152E+02 0.172E+02   -.482E-04 0.267E-03 -.488E-03
   0.109E+01 -.922E+02 0.656E+03   -.326E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.388E+01   0.713E-04 0.157E-03 0.516E-03
   0.257E+02 0.184E+02 -.390E+03   -.362E+02 -.123E+02 0.403E+03   0.104E+02 -.613E+01 -.123E+02   0.994E-04 0.336E-05 -.249E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.826E-04 0.124E-03 -.419E-04
   0.364E+02 -.847E+02 -.609E+03   -.452E+02 0.816E+02 0.583E+03   0.877E+01 0.304E+01 0.256E+02   0.465E-04 0.613E-03 0.127E-02
   -.230E+02 -.529E+02 0.302E+03   0.287E+02 0.660E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.610E-04 0.899E-04 0.258E-03
   0.935E+02 -.137E+03 -.870E+03   -.106E+03 0.150E+03 0.889E+03   0.121E+02 -.134E+02 -.191E+02   -.187E-03 0.573E-03 0.154E-02
   -.970E+01 0.940E+02 -.964E+03   0.159E+02 -.993E+02 0.983E+03   -.619E+01 0.539E+01 -.192E+02   -.174E-03 0.783E-04 0.148E-02
   0.558E+01 0.195E+02 -.475E+03   -.289E+02 -.112E+01 0.466E+03   0.233E+02 -.185E+02 0.813E+01   0.109E-03 -.341E-03 0.386E-03
   -.739E+02 -.161E+03 -.950E+03   0.981E+02 0.153E+03 0.979E+03   -.242E+02 0.875E+01 -.286E+02   -.262E-03 -.176E-03 0.809E-03
   -.910E+02 0.878E+01 -.929E+03   0.113E+03 0.222E+02 0.938E+03   -.217E+02 -.311E+02 -.957E+01   -.554E-04 0.151E-03 0.173E-02
   0.100E+03 -.158E+03 -.733E+03   -.114E+03 0.184E+03 0.709E+03   0.132E+02 -.263E+02 0.237E+02   0.233E-03 0.402E-03 0.151E-02
   -.312E+02 -.328E+02 -.924E+03   0.335E+01 0.448E+02 0.946E+03   0.278E+02 -.120E+02 -.215E+02   -.225E-03 0.331E-03 0.127E-02
   0.116E+03 -.103E+03 -.694E+03   -.145E+03 0.120E+03 0.728E+03   0.290E+02 -.172E+02 -.335E+02   -.685E-03 0.378E-03 0.956E-03
   -.120E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.334E-05 -.514E-04 -.493E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.108E-04 -.338E-04 -.106E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.139E-04 -.245E-04 -.331E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.188E-04 0.586E-04 -.211E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.949E-05 -.268E-04 -.268E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   -.225E-05 -.624E-04 -.194E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.185E-04 -.688E-05 -.600E-08
   -.419E+02 -.147E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.195E-05 0.650E-04 -.115E-03
   -.358E+02 0.353E+02 -.266E+02   0.418E+02 -.379E+02 0.223E+02   -.596E+01 0.256E+01 0.430E+01   -.471E-05 -.506E-04 0.726E-05
   0.444E+02 0.549E+02 -.981E+02   -.502E+02 -.595E+02 0.948E+02   0.579E+01 0.465E+01 0.324E+01   -.209E-04 -.113E-03 0.565E-04
   0.445E+02 -.782E+02 -.146E+03   -.492E+02 0.850E+02 0.145E+03   0.472E+01 -.684E+01 0.484E+00   -.953E-04 -.146E-04 0.141E-03
   -.245E+02 0.750E+02 -.164E+03   0.269E+02 -.827E+02 0.165E+03   -.242E+01 0.776E+01 -.575E+00   0.504E-04 -.460E-04 0.272E-03
   0.322E+02 0.147E+01 -.204E+03   -.361E+02 -.438E+01 0.211E+03   0.392E+01 0.293E+01 -.666E+01   -.268E-05 0.370E-04 0.376E-03
   -.890E+02 0.779E+01 -.166E+03   0.971E+02 -.849E+01 0.168E+03   -.807E+01 0.732E+00 -.212E+01   -.470E-04 0.696E-04 0.147E-03
   -.566E+02 0.189E+02 -.129E+03   0.639E+02 -.223E+02 0.130E+03   -.732E+01 0.346E+01 -.973E+00   -.175E-03 0.803E-04 0.123E-03
   0.314E+02 -.216E+02 -.593E+02   -.326E+02 0.215E+02 0.515E+02   0.117E+01 0.193E+00 0.798E+01   -.793E-04 0.719E-04 0.302E-03
 -----------------------------------------------------------------------------------------------
   -.140E+03 -.229E+02 0.993E+02   0.618E-12 0.302E-12 -.102E-11   0.140E+03 0.229E+02 -.993E+02   -.654E-03 0.729E-03 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.035707      0.103318      0.033965
      3.64319      1.18663      7.19093        -0.076927     -0.051961     -0.090785
      2.92748      0.85512     14.24226        -0.014812      0.026493     -0.029410
      0.98016      3.85214      3.50165        -0.002409     -0.023835     -0.038095
      0.91191      3.70066     10.83196        -0.046561      0.560169     -0.596186
      3.42637      3.59238      5.35134        -0.006060      0.017359     -0.091198
      3.36193      3.35659     12.55599         0.014370     -0.024168     -0.043113
      1.25716      6.12920      8.94385        -0.109310     -0.203441      0.243569
      3.70061      6.06168      7.17946        -0.046607     -0.001755      0.038529
      3.26810      5.73807     14.49326        -0.007601      0.008951      0.056268
      1.10768      8.70983      3.42919        -0.002177     -0.007028     -0.049125
      0.86185      8.51466     10.85531         0.434381     -0.361069     -0.036554
      3.50580      8.47334      5.34819        -0.026469     -0.030157     -0.094446
      3.38166      8.15606     12.63589         0.040348      0.004390     -0.022612
      6.08976      1.66641      9.05526         0.030749     -0.045658     -0.239739
      8.47391      0.94253      7.21552         0.068578     -0.039641     -0.126822
      7.94198      1.18952     14.44942         0.044566     -0.029286     -0.040061
      5.81565      3.57445      3.47499         0.049480     -0.007299     -0.022292
      5.84833      4.11701     10.79491        -0.268115      0.867420     -0.193447
      8.25403      3.36542      5.37144         0.012274      0.066486     -0.097961
      8.18208      3.45095     12.55658         0.012423      0.005187      0.011464
      6.16166      6.59339      9.01815        -0.054978     -0.089551      0.094871
      8.53625      5.87040      7.14229         0.069753      0.022930      0.016615
      8.00289      6.36739     15.19825        -0.008075      0.038742      0.005477
      5.88685      8.45173      3.45303         0.040748      0.001740     -0.010082
      5.75108      8.99104     10.84739         0.398459     -0.660799      0.599359
      8.35242      8.26439      5.29994         0.009383      0.009829     -0.121347
      8.21519      8.34726     12.75226         0.005983      0.033825     -0.015129
      9.42264      3.76242     15.25189         0.001192     -0.008145     -0.000016
      5.29564      2.07346     15.15246        -0.043935     -0.000905      0.002687
      5.58185      4.97885     16.19674        -0.086358      0.021685     -0.098634
      0.69799      0.14651      2.41642        -0.012815     -0.016933      0.024325
      0.79461      0.27824     10.26788        -0.080958     -0.047813      0.050737
      2.93808      2.34424      6.28344         0.006343      0.003242      0.041745
      2.88601      1.81144     12.91145        -0.024720     -0.047845      0.050311
      1.50512      2.61629      2.51596         0.002287      0.039103      0.014719
      1.52236      2.69321      9.71735        -0.027606     -0.180303     -0.065206
      4.07524      4.76882      6.27120         0.022084     -0.069627     -0.004938
      3.51123      4.24106     13.92495         0.056274     -0.027331      0.026558
      4.53334      3.00847      4.30796         0.031145     -0.021666      0.015337
      4.37021      3.65170     11.25589        -0.454253     -0.659002      1.106781
      2.17067      4.24195      4.54961        -0.036427      0.019757      0.023749
      1.94150      3.97404     12.02074        -0.031117      0.024032     -0.031390
      2.60550      0.68284      8.34240         0.016849     -0.005675     -0.003957
      1.45660      0.68025     14.91990         0.018139     -0.007270      0.013963
      0.13701      1.40821      7.86991        -0.029216      0.022156     -0.007777
      8.72887      2.24997     15.43728         0.025780      0.001500     -0.007785
      0.49536      5.06854      2.56549        -0.006291     -0.018497      0.027500
      0.69133      5.13438     10.09884        -0.301749      0.173683     -0.496983
      3.00486      7.23003      6.27931        -0.012026      0.050085     -0.005115
      3.76202      6.71277     13.27275        -0.021172     -0.001360     -0.055286
      1.61609      7.42942      2.49391         0.003966      0.005810      0.026652
      1.40408      7.58213      9.65039        -0.056749      0.132609     -0.035279
      4.11017      9.66701      6.28089         0.020318     -0.020319      0.030806
      3.65837      9.21012     13.83994         0.009467      0.011934      0.016845
      4.64460      7.88531      4.34328         0.011717      0.004278      0.037181
      4.28641      8.47814     11.32577         0.160798     -0.059205     -0.007494
      2.27596      9.10900      4.49739        -0.011154      0.025120      0.039429
      1.83018      8.34813     12.16481        -0.031938      0.058351     -0.013492
      2.70045      5.62431      8.39224         0.070995      0.017142     -0.071228
      0.28041      6.25708      7.65577        -0.020423      0.060217     -0.085946
      8.98599      5.21422     15.92890        -0.020398     -0.034419     -0.008964
      5.43753      9.62382      2.44379         0.011123     -0.012185      0.017204
      5.60880      0.78033     10.33861         0.070762     -0.059475      0.261497
      7.96584      1.89758      6.00423        -0.025179      0.020434      0.047379
      7.66086      1.97233     13.03557        -0.013365     -0.016511      0.015914
      6.33914      2.30596      2.53196        -0.011601      0.025312      0.010232
      6.42018      3.16217      9.60558         0.086708     -0.053129      0.208620
      8.56655      4.33340      6.63840        -0.012875     -0.089096     -0.029719
      9.03118      4.17261     13.71964         0.000957     -0.005293      0.003343
      9.50238      3.20729      4.35038         0.047929     -0.033589      0.007529
      9.22310      3.17975     11.40751         1.113412     -0.322988     -1.770803
      6.98005      3.94776      4.55312        -0.041143      0.011503      0.018708
      6.88441      4.24536     12.04922         0.005354      0.002186      0.008955
      7.39455      0.94838      8.42524        -0.094687      0.025743      0.090020
      6.50960      0.93319     15.21927        -0.032758      0.006695      0.007309
      4.95317      1.81032      7.91203         0.080751      0.016196      0.099114
      3.82327      1.47527     15.48142         0.035993      0.020115     -0.012598
      5.40081      4.76328      2.47208        -0.006938     -0.003801     -0.004692
      5.72889      5.64051     10.25825        -0.197508      0.059943     -0.331701
      8.05086      6.77733      5.88571        -0.034446      0.040237      0.009355
      8.25626      7.00524     13.69212         0.006623     -0.056035      0.060391
      6.37924      7.16884      2.51406         0.011133      0.018886      0.017999
      6.31915      8.09314      9.62248        -0.010324      0.133958     -0.037116
      8.66875      9.20291      6.59193         0.011587     -0.017796      0.028138
      8.66058      9.54394     13.89936        -0.028101      0.026458      0.001658
      9.59971      8.13111      4.27945         0.059449     -0.027525      0.025268
      9.12757      8.07245     11.38136        -0.582252      0.533860      1.449485
      7.08244      8.86113      4.48485        -0.049711      0.038332      0.005406
      6.76136      8.82688     12.16199         0.015282      0.000443      0.014431
      7.56425      6.05952      8.42406        -0.027767     -0.005469      0.003531
      6.58106      5.57801     15.05129        -0.023747      0.010006     -0.002649
      5.06937      6.63853      7.82524         0.015355      0.023035     -0.038848
      4.14521      5.70645     15.90042         0.047463     -0.000223     -0.019713
      5.59290      3.34040     16.11373         0.020043      0.054887      0.001542
      5.23922      2.50652     13.55780         0.012977     -0.038332     -0.032629
      8.04209      7.53072     16.34976        -0.021224     -0.035060     -0.038875
      1.20273      3.55747     15.76718         0.009276     -0.025005      0.010821
      1.78395      6.29841     14.86783        -0.064586     -0.052263      0.004981
      6.04109      5.37632     17.71696        -0.020789     -0.009192      0.000558
      3.74408      6.61310     18.70084        -0.081584      0.049421     -0.087730
      1.00570      1.09031      2.51267         0.003302     -0.016221     -0.014119
      1.94674      2.90037      1.69924         0.007514     -0.015469     -0.006283
      0.93543      5.96285      2.56643         0.010549      0.011791     -0.012530
      2.04724      7.67811      1.65985         0.000364     -0.016792      0.000571
      5.77267      0.81621      2.53088         0.002752     -0.015581     -0.028451
      6.71537      2.57148      1.67677         0.000101     -0.012312      0.002542
      5.77530      5.68547      2.53725         0.013206      0.018700     -0.011769
      6.76885      7.42156      1.66092         0.003627     -0.019394      0.003551
      6.00483      2.17423     13.03587        -0.017541     -0.001178     -0.020507
      0.77031      0.11956     14.50556         0.012002      0.005660      0.002494
      7.48229      8.31943     16.26138        -0.016853     -0.034560     -0.033819
      1.47180      2.61728     15.82246         0.006064      0.016424      0.005342
      1.34307      5.93533     15.65750         0.057331      0.024253      0.025704
      6.98135      5.27808     17.93424         0.077149      0.027623      0.069428
      4.62312      6.19505     18.79632        -0.095262      0.076408      0.045372
      3.62502      6.57910     17.72858        -0.091047      0.060383      0.258613
 -----------------------------------------------------------------------------------
    total drift:                                0.076070      0.073265     -0.005558


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1541667671 eV

  energy  without entropy=     -847.1657626169  energy(sigma->0) =     -847.15803205
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.474   2.005
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.971   0.493   2.088
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.112
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.514   2.118
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.621   0.953   0.477   2.051
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.125
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.467   2.029
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.500   2.080
   27        0.617   0.981   0.518   2.116
   28        0.602   0.904   0.443   1.950
   29        0.624   0.959   0.476   2.060
   30        0.628   0.976   0.493   2.096
   31        0.626   0.973   0.493   2.092
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.237   2.977   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.003   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.989   0.006   4.229
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.991   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.229
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.949   0.006   4.197
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.994   0.007   4.243
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.219
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.977   0.005   4.212
   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   4.188
   87        1.229   3.009   0.004   4.242
   88        1.239   2.963   0.006   4.207
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.211
   91        1.231   3.008   0.005   4.244
   92        1.241   2.982   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.238   2.972   0.006   4.216
   95        1.233   2.991   0.005   4.229
   96        1.243   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.209
   98        1.245   2.959   0.011   4.215
   99        1.243   2.962   0.011   4.215
  100        1.241   2.968   0.010   4.219
  101        1.250   2.932   0.015   4.197
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.152   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.153
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.154   0.006   0.000   0.161
  117        0.155   0.006   0.000   0.161
--------------------------------------------------
tot         108.14  239.34   16.13  363.61
 

 total amount of memory used by VASP MPI-rank0   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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):     1052.606
                            User time (sec):      876.814
                          System time (sec):      175.792
                         Elapsed time (sec):     1053.775
  
                   Maximum memory used (kb):      941476.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       296170
                          Major page faults:            0
                 Voluntary context switches:        22263