iterations/neb0_image02_iter74_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  00:10:20
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.128  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.374  0.122  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.301  0.088  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.101  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.094  0.380  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.352  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.345  0.345  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.129  0.629  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.380  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.335  0.589  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.64
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.837  0.539-  51 1.62  57 1.62  55 1.62  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  0.654  0.649-  92 1.63  97 1.64  82 1.65  62 1.68
  25  0.604  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.590  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.67
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.857  0.544-  90 1.64  82 1.64  88 1.67  86 1.72
  29  0.967  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.213  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.572  0.511  0.692-  92 1.63  94 1.64 100 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  0.297  0.186  0.551-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.435  0.594-  10 1.62   7 1.64
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.408  0.513-   5 1.60   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.150  0.070  0.637- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.386  0.689  0.567-  14 1.62  10 1.64
  52  0.166  0.762  0.106- 105 0.97  11 1.67
  53  0.144  0.778  0.412-  12 1.62   8 1.62
  54  0.422  0.992  0.268-   2 1.63  13 1.63
  55  0.376  0.945  0.591-   3 1.62  14 1.62
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.188  0.857  0.519-  14 1.63  12 1.64
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.922  0.535  0.680-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.786  0.202  0.556-  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  0.926  0.428  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.436  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.096  0.650-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.151  0.661-  30 1.62   3 1.65
  79  0.554  0.489  0.106- 108 1.00  18 1.61
  80  0.588  0.579  0.438-  19 1.62  22 1.62
  81  0.826  0.696  0.251-  23 1.62  27 1.63
  82  0.847  0.719  0.585-  28 1.64  24 1.65
  83  0.655  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.890  0.944  0.281-  16 1.62  27 1.63
  86  0.889  0.979  0.593-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.67
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.906  0.519-  28 1.64  26 1.67
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.675  0.573  0.643-  24 1.63  31 1.63
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.425  0.585  0.679-  31 1.64  10 1.66
  95  0.573  0.343  0.688-  30 1.62  31 1.64
  96  0.538  0.258  0.579- 110 0.98  30 1.65
  97  0.826  0.774  0.698- 112 0.97  24 1.64
  98  0.123  0.365  0.673- 113 0.98  29 1.62
  99  0.183  0.647  0.634- 114 0.97  10 1.63
 100  0.620  0.550  0.757- 115 0.97  31 1.64
 101  0.384  0.679  0.797- 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  0.557-  96 0.98
 111  0.079  0.012  0.619-  45 0.98
 112  0.768  0.854  0.694-  97 0.97
 113  0.151  0.269  0.675-  98 0.98
 114  0.136  0.609  0.668-  99 0.97
 115  0.717  0.540  0.766- 100 0.97
 116  0.473  0.635  0.802- 101 0.98
 117  0.371  0.677  0.756- 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
     0.300698380  0.087695570  0.607990160
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345194790  0.344562960  0.535954240
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.335170530  0.589064030  0.618859710
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.347329710  0.836892050  0.539376540
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.815051770  0.121952260  0.616731240
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.839620900  0.353973130  0.535981060
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.820910140  0.653937690  0.648955050
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.842992330  0.856724610  0.544331050
     0.966724080  0.386125940  0.651029250
     0.543402380  0.212906350  0.646989690
     0.571922750  0.510791900  0.691793760
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.296894300  0.185760860  0.551272420
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.360130600  0.435494340  0.594478060
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.199122160  0.407593220  0.513104220
     0.267386660  0.070075480  0.356091680
     0.149701440  0.069795060  0.636843250
     0.014060210  0.144516440  0.335923740
     0.895681920  0.230893810  0.658898000
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.386368950  0.688953650  0.566750870
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.375750970  0.945048310  0.590820430
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187998280  0.856742750  0.519213220
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.922243220  0.535379290  0.679856120
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.786139260  0.202112600  0.556358840
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.926337710  0.428138530  0.585679950
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706524590  0.435698230  0.514324620
     0.758857240  0.097326340  0.359627710
     0.668006230  0.095837500  0.649726350
     0.508313220  0.185781620  0.337721450
     0.392594880  0.151063080  0.660972200
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.846592720  0.718703540  0.584550260
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.888582060  0.979288330  0.593352050
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693854250  0.905848680  0.519108800
     0.776272950  0.621851440  0.359577360
     0.674842190  0.572985880  0.643182380
     0.520238550  0.681272050  0.334016810
     0.424777080  0.585372170  0.678956250
     0.573405870  0.342683130  0.688239110
     0.538192420  0.258255540  0.578977260
     0.825911950  0.773617680  0.697910690
     0.123093970  0.365250020  0.673110170
     0.182602040  0.646703670  0.634366570
     0.620167510  0.550085910  0.756834660
     0.384312660  0.679115900  0.797331560
     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
     0.616324690  0.223407000  0.556693660
     0.079190760  0.012272010  0.619219200
     0.768009140  0.854302720  0.694305590
     0.150775640  0.268886050  0.675446300
     0.135872310  0.609004040  0.667592690
     0.717161000  0.540143600  0.765609040
     0.473369950  0.634569890  0.801628970
     0.371393120  0.676579970  0.756053100

  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
   0.30069838  0.08769557  0.60799016
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34519479  0.34456296  0.53595424
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.33517053  0.58906403  0.61885971
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34732971  0.83689205  0.53937654
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81505177  0.12195226  0.61673124
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83962090  0.35397313  0.53598106
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.82091014  0.65393769  0.64895505
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84299233  0.85672461  0.54433105
   0.96672408  0.38612594  0.65102925
   0.54340238  0.21290635  0.64698969
   0.57192275  0.51079190  0.69179376
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29689430  0.18576086  0.55127242
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.36013060  0.43549434  0.59447806
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19912216  0.40759322  0.51310422
   0.26738666  0.07007548  0.35609168
   0.14970144  0.06979506  0.63684325
   0.01406021  0.14451644  0.33592374
   0.89568192  0.23089381  0.65889800
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.38636895  0.68895365  0.56675087
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37575097  0.94504831  0.59082043
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18799828  0.85674275  0.51921322
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.92224322  0.53537929  0.67985612
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78613926  0.20211260  0.55635884
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92633771  0.42813853  0.58567995
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70652459  0.43569823  0.51432462
   0.75885724  0.09732634  0.35962771
   0.66800623  0.09583750  0.64972635
   0.50831322  0.18578162  0.33772145
   0.39259488  0.15106308  0.66097220
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.84659272  0.71870354  0.58455026
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88858206  0.97928833  0.59335205
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69385425  0.90584868  0.51910880
   0.77627295  0.62185144  0.35957736
   0.67484219  0.57298588  0.64318238
   0.52023855  0.68127205  0.33401681
   0.42477708  0.58537217  0.67895625
   0.57340587  0.34268313  0.68823911
   0.53819242  0.25825554  0.57897726
   0.82591195  0.77361768  0.69791069
   0.12309397  0.36525002  0.67311017
   0.18260204  0.64670367  0.63436657
   0.62016751  0.55008591  0.75683466
   0.38431266  0.67911590  0.79733156
   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
   0.61632469  0.22340700  0.55669366
   0.07919076  0.01227201  0.61921920
   0.76800914  0.85430272  0.69430559
   0.15077564  0.26888605  0.67544630
   0.13587231  0.60900404  0.66759269
   0.71716100  0.54014360  0.76560904
   0.47336995  0.63456989  0.80162897
   0.37139312  0.67657997  0.75605310
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.93010124  0.85453370 14.24379891
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36368850  3.35753174 12.55616443
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.26600890  5.74002841 14.49844725
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.38449184  8.15494394 12.63634098
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.94212526  1.18834185 14.44858214
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.18153473  3.44922745 12.55679276
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.99921110  6.37217811 15.20351125
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.21438702  8.34819875 12.75241365
   9.42006879  3.76253472 15.25210494
   5.29508668  2.07462760 15.15746742
   5.57299829  4.97731973 16.20712284
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.89303307  1.81011326 12.91503385
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.50922781  4.24359621 13.92724176
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.94031005  3.97171877 12.02084147
   2.60550118  0.68283790  8.34240193
   1.45873874  0.68010540 14.91975987
   0.13700719  1.40821444  7.86991389
   8.72781125  2.24990317 15.43645150
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.76490269  6.71338483 13.27765802
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.66143769  9.20885315 13.84155197
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.83191540  8.34837551 12.16396117
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.98663305  5.21690712 15.92745163
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.66039251  1.96944985 13.03419687
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.02653107  4.17191884 13.72112245
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88460169  4.24558298 12.04943261
   7.39454778  0.94837900  8.42524291
   6.50926647  0.93387127 15.22158102
   4.95316668  1.81031556  7.91203006
   3.82557014  1.47200699 15.48504519
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.24947037  7.00327728 13.69465644
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.65862794  9.54249886 13.90086195
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.76113785  8.82687941 12.16151485
   7.56425203  6.05951942  8.42406333
   6.57587825  5.58335777 15.06827098
   5.06937091  6.63853286  7.82523894
   4.13916380  5.70405374 15.90636976
   5.58745029  3.33921408 16.12384563
   5.24431916  2.51652462 13.56409397
   8.04795033  7.53837823 16.35042831
   1.19946703  3.55911307 15.76940967
   1.77933271  6.30168751 14.86173700
   6.04311067  5.36021313 17.73088023
   3.74486554  6.61752265 18.67962864
   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
   6.00566500  2.17694930 13.04204092
   0.77166011  0.11958239 14.50686927
   7.48372682  8.32459908 16.26596918
   1.46920608  2.62011171 15.82413977
   1.32398327  5.93433025 15.64014791
   6.98824628  5.26333208 17.93644359
   4.61266827  6.18345207 18.78030699
   3.61897341  6.59281173 17.71257009
 


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


 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   426144. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12078. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1348
 Maximum index for augmentation-charges         1358 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4234685E+04  (-0.2386618E+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  =     46174.17269097
  -Hartree energ DENC   =    -76277.66257979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.02834482
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01303419
  eigenvalues    EBANDS =     -1934.92616303
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4234.68524356 eV

  energy without entropy =     4234.67220937  energy(sigma->0) =     4234.68089883


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4665003E+04  (-0.4563286E+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  =     46174.17269097
  -Hartree energ DENC   =    -76277.66257979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.02834482
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01364470
  eigenvalues    EBANDS =     -6599.92967247
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.31765538 eV

  energy without entropy =     -430.33130008  energy(sigma->0) =     -430.32220361


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5130637E+03  (-0.5108586E+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  =     46174.17269097
  -Hartree energ DENC   =    -76277.66257979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.02834482
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01233068
  eigenvalues    EBANDS =     -7112.99206151
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.38135844 eV

  energy without entropy =     -943.39368912  energy(sigma->0) =     -943.38546866


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1221374E+02  (-0.1216801E+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  =     46174.17269097
  -Hartree energ DENC   =    -76277.66257979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.02834482
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01223450
  eigenvalues    EBANDS =     -7125.20570070
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.59509381 eV

  energy without entropy =     -955.60732831  energy(sigma->0) =     -955.59917198


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4008437E+00  (-0.4002895E+00)
 number of electron     559.9999867 magnetization 
 augmentation part       51.8857450 magnetization 

 Broyden mixing:
  rms(total) = 0.81264E+01    rms(broyden)= 0.81208E+01
  rms(prec ) = 0.84378E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -76277.66257979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.02834482
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01221136
  eigenvalues    EBANDS =     -7125.60652126
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.99593751 eV

  energy without entropy =     -956.00814887  energy(sigma->0) =     -956.00000796


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080221E+03  (-0.4704855E+02)
 number of electron     559.9999891 magnetization 
 augmentation part       42.2474537 magnetization 

 Broyden mixing:
  rms(total) = 0.37647E+01    rms(broyden)= 0.37624E+01
  rms(prec ) = 0.37974E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -77581.29364088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.97320194
  PAW double counting   =     45927.18447250   -45530.55296557
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5774.18641048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.97388470 eV

  energy without entropy =     -847.98548052  energy(sigma->0) =     -847.97774998


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4694055E+00  (-0.1440541E+01)
 number of electron     559.9999891 magnetization 
 augmentation part       41.5672553 magnetization 

 Broyden mixing:
  rms(total) = 0.14618E+01    rms(broyden)= 0.14616E+01
  rms(prec ) = 0.14897E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -77789.06053670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.15084805
  PAW double counting   =     65619.82198801   -65222.86859315
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5577.44964322
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.50447921 eV

  energy without entropy =     -847.51607505  energy(sigma->0) =     -847.50834449


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3369792E+00  (-0.9581818E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       41.7800724 magnetization 

 Broyden mixing:
  rms(total) = 0.59270E+00    rms(broyden)= 0.59268E+00
  rms(prec ) = 0.60997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5581
  1.0867  1.0867  2.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -77885.28459846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.12321490
  PAW double counting   =     75680.06728431   -75283.17332923
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5484.80152936
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16750003 eV

  energy without entropy =     -847.17909588  energy(sigma->0) =     -847.17136531


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4694584E-01  (-0.4079057E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       41.7058044 magnetization 

 Broyden mixing:
  rms(total) = 0.85545E-01    rms(broyden)= 0.85500E-01
  rms(prec ) = 0.96144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.5210  1.0378  1.0378  1.4065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78008.51808176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02999390
  PAW double counting   =     83525.27222163   -83128.95145364
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5366.85469213
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12055419 eV

  energy without entropy =     -847.13215004  energy(sigma->0) =     -847.12441948


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.6564699E-02  (-0.7207158E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6622344 magnetization 

 Broyden mixing:
  rms(total) = 0.59270E-01    rms(broyden)= 0.59241E-01
  rms(prec ) = 0.67508E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  2.5542  1.6654  1.0273  1.0273  0.6500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78031.41946274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58392281
  PAW double counting   =     83087.55475281   -82691.19799615
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5344.54979344
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12711889 eV

  energy without entropy =     -847.13871474  energy(sigma->0) =     -847.13098418


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5214619E-04  (-0.6673469E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6758846 magnetization 

 Broyden mixing:
  rms(total) = 0.33569E-01    rms(broyden)= 0.33566E-01
  rms(prec ) = 0.42432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  2.5018  2.2495  1.0331  1.0331  1.0128  1.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78041.91762953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68652923
  PAW double counting   =     82876.18778753   -82479.74951435
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5334.23569743
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12706675 eV

  energy without entropy =     -847.13866260  energy(sigma->0) =     -847.13093203


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.1510948E-02  (-0.7011562E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6762025 magnetization 

 Broyden mixing:
  rms(total) = 0.11829E-01    rms(broyden)= 0.11817E-01
  rms(prec ) = 0.20921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5029
  2.9537  2.5218  1.1467  1.1467  0.8998  0.9257  0.9257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78058.56863340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82637700
  PAW double counting   =     82556.00706553   -82159.50330748
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5317.79153715
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12857770 eV

  energy without entropy =     -847.14017354  energy(sigma->0) =     -847.13244298


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3640940E-02  (-0.4415541E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6814769 magnetization 

 Broyden mixing:
  rms(total) = 0.13524E-01    rms(broyden)= 0.13519E-01
  rms(prec ) = 0.17643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5042
  3.1281  2.5414  1.1436  1.1436  1.1471  1.1471  0.8912  0.8912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78071.00237162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89561993
  PAW double counting   =     82456.86786513   -82060.31486872
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5305.47992117
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13221864 eV

  energy without entropy =     -847.14381448  energy(sigma->0) =     -847.13608392


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4284713E-02  (-0.2914001E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6810136 magnetization 

 Broyden mixing:
  rms(total) = 0.93724E-02    rms(broyden)= 0.93639E-02
  rms(prec ) = 0.12216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5953
  3.4984  2.4591  2.1602  1.1341  1.1341  0.8995  1.0366  1.0178  1.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78078.24105365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92056274
  PAW double counting   =     82507.80320888   -82111.24961330
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5298.27106582
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13650335 eV

  energy without entropy =     -847.14809920  energy(sigma->0) =     -847.14036863


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.4858833E-02  (-0.1180579E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6787715 magnetization 

 Broyden mixing:
  rms(total) = 0.34587E-02    rms(broyden)= 0.34524E-02
  rms(prec ) = 0.53429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  4.8172  2.7672  2.4891  1.0826  1.0826  1.0808  1.0808  0.9142  0.9142  0.8823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78086.43072990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95481246
  PAW double counting   =     82602.23264905   -82205.68715781
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5290.11239377
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14136218 eV

  energy without entropy =     -847.15295803  energy(sigma->0) =     -847.14522746


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2338402E-02  (-0.4155989E-04)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6775602 magnetization 

 Broyden mixing:
  rms(total) = 0.36461E-02    rms(broyden)= 0.36448E-02
  rms(prec ) = 0.43211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7168
  5.3388  2.8255  2.4702  1.0319  1.0319  1.2213  1.0206  1.0206  1.1036  0.9605
  0.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78090.59140137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95891216
  PAW double counting   =     82621.56502622   -82225.02368414
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5285.95401126
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14370058 eV

  energy without entropy =     -847.15529643  energy(sigma->0) =     -847.14756587


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1086017E-02  (-0.1970273E-04)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6776919 magnetization 

 Broyden mixing:
  rms(total) = 0.24894E-02    rms(broyden)= 0.24878E-02
  rms(prec ) = 0.29609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7236
  5.6476  2.8196  2.4539  1.2887  1.2887  1.3480  0.9971  0.9971  1.0541  1.0541
  0.8669  0.8669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78091.70294517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95372394
  PAW double counting   =     82605.43823035   -82208.89754056
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5284.83771297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14478660 eV

  energy without entropy =     -847.15638245  energy(sigma->0) =     -847.14865188


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




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



 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.7273736E-03  (-0.2959150E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6779699 magnetization 

 Broyden mixing:
  rms(total) = 0.13192E-02    rms(broyden)= 0.13189E-02
  rms(prec ) = 0.16934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8628
  6.8345  3.2070  2.5132  2.4810  0.9711  0.9711  1.1761  1.1761  0.8711  1.0288
  1.0288  0.9784  0.9784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78092.38527645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95039926
  PAW double counting   =     82594.69129053   -82198.15106111
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5284.15232401
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14551397 eV

  energy without entropy =     -847.15710982  energy(sigma->0) =     -847.14937926


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.5404831E-03  (-0.3846155E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6782880 magnetization 

 Broyden mixing:
  rms(total) = 0.68685E-03    rms(broyden)= 0.68612E-03
  rms(prec ) = 0.84581E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8588
  7.0708  3.4220  2.6187  2.4861  0.9904  0.9904  1.2309  1.2309  1.0266  1.0266
  0.8732  0.8732  1.0915  1.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78093.08552980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94797443
  PAW double counting   =     82588.76914364   -82192.22967303
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.44942750
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14605446 eV

  energy without entropy =     -847.15765031  energy(sigma->0) =     -847.14991974


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




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



 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.1059609E-03  (-0.3004735E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6780045 magnetization 

 Broyden mixing:
  rms(total) = 0.65172E-03    rms(broyden)= 0.65065E-03
  rms(prec ) = 0.72870E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8222
  7.3307  3.5636  2.8167  2.4783  1.2536  1.2536  0.9851  0.9851  1.1773  1.0765
  0.9030  0.9030  0.9902  0.8084  0.8084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78093.24623788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95077517
  PAW double counting   =     82589.81828199   -82193.27870571
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.29173179
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14616042 eV

  energy without entropy =     -847.15775627  energy(sigma->0) =     -847.15002570


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3574416E-04  (-0.3471565E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6781616 magnetization 

 Broyden mixing:
  rms(total) = 0.57435E-03    rms(broyden)= 0.57431E-03
  rms(prec ) = 0.62185E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8271
  7.3768  3.7616  2.8213  2.4512  1.7197  1.2256  1.2256  1.0548  1.0548  0.8626
  0.8935  0.8935  0.9669  0.9669  0.9794  0.9794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78093.30266886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95046156
  PAW double counting   =     82589.21133390   -82192.67063433
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.23614623
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14619616 eV

  energy without entropy =     -847.15779201  energy(sigma->0) =     -847.15006144


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1980439E-04  (-0.2032229E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6781970 magnetization 

 Broyden mixing:
  rms(total) = 0.26227E-03    rms(broyden)= 0.26217E-03
  rms(prec ) = 0.29737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9077
  7.8152  4.7013  2.9439  2.4955  2.2469  0.9955  0.9955  1.2219  1.2219  0.9795
  0.9795  1.0718  0.8633  0.8633  0.9951  1.0202  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78093.34980666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95105308
  PAW double counting   =     82591.52641558   -82194.98518521
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.19015055
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14621597 eV

  energy without entropy =     -847.15781182  energy(sigma->0) =     -847.15008125


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8106930E-05  (-0.1601774E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6781970 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46174.17269097
  -Hartree energ DENC   =    -78093.41680374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95179545
  PAW double counting   =     82592.03782627   -82195.49637293
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.12412694
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14622407 eV

  energy without entropy =     -847.15781992  energy(sigma->0) =     -847.15008936


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




 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 -90.3353       2 -90.3129       3 -90.2593       4 -89.9529       5 -90.0731
       6 -90.2256       7 -90.4388       8 -90.1808       9 -90.2486      10 -90.2282
      11 -89.9241      12 -90.4654      13 -90.2123      14 -90.3820      15 -90.4771
      16 -90.2948      17 -91.2228      18 -89.9684      19 -90.4257      20 -90.1972
      21 -90.5007      22 -90.2579      23 -90.1788      24 -90.6750      25 -89.9461
      26 -90.6144      27 -90.1904      28 -91.2077      29 -90.8005      30 -90.7039
      31 -90.5093      32 -75.4369      33 -76.3668      34 -76.1602      35 -76.0209
      36 -76.4514      37 -76.1418      38 -76.1496      39 -75.9700      40 -76.0634
      41 -76.2670      42 -76.0714      43 -75.7232      44 -76.2137      45 -76.3351
      46 -76.2162      47 -76.7895      48 -75.4659      49 -75.9763      50 -76.1081
      51 -76.2209      52 -76.4164      53 -76.1933      54 -76.1678      55 -76.2226
      56 -76.0501      57 -76.3715      58 -76.0507      59 -76.3706      60 -76.1254
      61 -76.0753      62 -76.5104      63 -75.4677      64 -76.5395      65 -76.1424
      66 -76.9723      67 -76.5060      68 -76.4525      69 -76.1236      70 -76.6364
      71 -76.0738      72 -76.3888      73 -76.0588      74 -76.5742      75 -76.2907
      76 -76.8142      77 -76.3064      78 -76.4140      79 -75.4939      80 -76.1298
      81 -76.0938      82 -76.5358      83 -76.4867      84 -76.2654      85 -76.1689
      86 -76.9968      87 -76.0486      88 -76.5534      89 -76.0405      90 -76.5214
      91 -76.1903      92 -76.3046      93 -76.2002      94 -76.3666      95 -76.6195
      96 -76.6029      97 -76.3197      98 -76.4086      99 -76.0548     100 -76.4392
     101 -74.5402     102 -38.9247     103 -40.6592     104 -38.9599     105 -40.6087
     106 -38.9407     107 -40.7104     108 -38.9691     109 -40.6876     110 -40.5081
     111 -40.3322     112 -40.5744     113 -40.2980     114 -40.1490     115 -40.6752
     116 -38.4975     117 -38.5823
 
 
 
 E-fermi :  -1.0864     XC(G=0):  -6.1445     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4816      2.00000
      2     -21.8971      2.00000
      3     -21.8859      2.00000
      4     -21.7613      2.00000
      5     -21.6639      2.00000
      6     -21.6345      2.00000
      7     -21.5815      2.00000
      8     -21.4958      2.00000
      9     -21.4748      2.00000
     10     -21.4197      2.00000
     11     -21.3920      2.00000
     12     -21.3728      2.00000
     13     -21.3060      2.00000
     14     -21.2615      2.00000
     15     -21.1542      2.00000
     16     -21.1224      2.00000
     17     -21.1042      2.00000
     18     -21.0958      2.00000
     19     -21.0635      2.00000
     20     -21.0338      2.00000
     21     -20.9686      2.00000
     22     -20.8978      2.00000
     23     -20.8835      2.00000
     24     -20.8049      2.00000
     25     -20.7812      2.00000
     26     -20.7566      2.00000
     27     -20.6623      2.00000
     28     -20.5904      2.00000
     29     -20.5664      2.00000
     30     -20.5222      2.00000
     31     -20.4765      2.00000
     32     -20.4279      2.00000
     33     -20.4168      2.00000
     34     -20.3773      2.00000
     35     -20.3554      2.00000
     36     -20.3328      2.00000
     37     -20.3294      2.00000
     38     -20.2805      2.00000
     39     -20.2184      2.00000
     40     -20.1822      2.00000
     41     -20.1536      2.00000
     42     -20.1434      2.00000
     43     -20.1383      2.00000
     44     -20.0990      2.00000
     45     -20.0821      2.00000
     46     -20.0599      2.00000
     47     -20.0204      2.00000
     48     -19.9987      2.00000
     49     -19.9745      2.00000
     50     -19.9647      2.00000
     51     -19.9375      2.00000
     52     -19.9123      2.00000
     53     -19.8940      2.00000
     54     -19.8755      2.00000
     55     -19.8685      2.00000
     56     -19.8219      2.00000
     57     -19.8149      2.00000
     58     -19.7868      2.00000
     59     -19.7718      2.00000
     60     -19.7481      2.00000
     61     -19.7408      2.00000
     62     -19.7111      2.00000
     63     -19.6971      2.00000
     64     -19.6839      2.00000
     65     -19.6621      2.00000
     66     -19.6531      2.00000
     67     -19.5758      2.00000
     68     -19.5451      2.00000
     69     -19.5216      2.00000
     70     -19.2457      2.00000
     71     -11.7378      2.00000
     72     -11.3060      2.00000
     73     -11.1857      2.00000
     74     -10.9931      2.00000
     75     -10.9552      2.00000
     76     -10.9260      2.00000
     77     -10.8973      2.00000
     78     -10.7918      2.00000
     79     -10.7760      2.00000
     80     -10.7530      2.00000
     81     -10.5130      2.00000
     82     -10.1324      2.00000
     83     -10.0094      2.00000
     84      -9.9973      2.00000
     85      -9.9738      2.00000
     86      -9.9653      2.00000
     87      -9.9506      2.00000
     88      -9.8996      2.00000
     89      -9.8763      2.00000
     90      -9.7326      2.00000
     91      -9.6602      2.00000
     92      -9.5507      2.00000
     93      -9.1700      2.00000
     94      -9.0940      2.00000
     95      -8.9862      2.00000
     96      -8.9422      2.00000
     97      -8.8779      2.00000
     98      -8.8553      2.00000
     99      -8.8280      2.00000
    100      -8.7638      2.00000
    101      -8.7325      2.00000
    102      -8.6578      2.00000
    103      -8.6035      2.00000
    104      -8.5359      2.00000
    105      -8.4937      2.00000
    106      -8.4092      2.00000
    107      -8.3366      2.00000
    108      -8.2673      2.00000
    109      -8.1709      2.00000
    110      -8.1499      2.00000
    111      -8.1239      2.00000
    112      -8.0476      2.00000
    113      -8.0283      2.00000
    114      -7.9973      2.00000
    115      -7.9965      2.00000
    116      -7.9740      2.00000
    117      -7.9505      2.00000
    118      -7.9306      2.00000
    119      -7.8958      2.00000
    120      -7.8910      2.00000
    121      -7.8838      2.00000
    122      -7.8557      2.00000
    123      -7.8290      2.00000
    124      -7.7881      2.00000
    125      -7.7390      2.00000
    126      -7.7090      2.00000
    127      -7.6894      2.00000
    128      -7.6535      2.00000
    129      -7.6153      2.00000
    130      -7.5576      2.00000
    131      -7.5490      2.00000
    132      -7.4924      2.00000
    133      -7.4805      2.00000
    134      -7.4422      2.00000
    135      -7.4275      2.00000
    136      -7.3775      2.00000
    137      -7.2829      2.00000
    138      -7.2523      2.00000
    139      -7.1342      2.00000
    140      -7.0920      2.00000
    141      -6.9739      2.00000
    142      -6.7045      2.00000
    143      -6.2785      2.00000
    144      -6.0474      2.00000
    145      -5.9795      2.00000
    146      -5.8344      2.00000
    147      -5.7799      2.00000
    148      -5.7533      2.00000
    149      -5.7020      2.00000
    150      -5.6717      2.00000
    151      -5.6495      2.00000
    152      -5.6335      2.00000
    153      -5.5807      2.00000
    154      -5.5495      2.00000
    155      -5.5155      2.00000
    156      -5.4874      2.00000
    157      -5.4728      2.00000
    158      -5.4567      2.00000
    159      -5.4218      2.00000
    160      -5.4077      2.00000
    161      -5.3970      2.00000
    162      -5.3742      2.00000
    163      -5.3630      2.00000
    164      -5.3304      2.00000
    165      -5.2688      2.00000
    166      -5.2500      2.00000
    167      -5.2210      2.00000
    168      -5.1929      2.00000
    169      -5.1188      2.00000
    170      -5.0776      2.00000
    171      -5.0611      2.00000
    172      -5.0489      2.00000
    173      -5.0308      2.00000
    174      -5.0107      2.00000
    175      -4.9915      2.00000
    176      -4.9556      2.00000
    177      -4.9348      2.00000
    178      -4.9098      2.00000
    179      -4.8843      2.00000
    180      -4.8626      2.00000
    181      -4.8427      2.00000
    182      -4.8411      2.00000
    183      -4.8285      2.00000
    184      -4.8089      2.00000
    185      -4.7534      2.00000
    186      -4.7412      2.00000
    187      -4.7167      2.00000
    188      -4.7115      2.00000
    189      -4.6989      2.00000
    190      -4.6910      2.00000
    191      -4.6557      2.00000
    192      -4.6175      2.00000
    193      -4.5962      2.00000
    194      -4.5924      2.00000
    195      -4.5473      2.00000
    196      -4.5179      2.00000
    197      -4.5076      2.00000
    198      -4.4739      2.00000
    199      -4.4535      2.00000
    200      -4.4453      2.00000
    201      -4.4101      2.00000
    202      -4.4078      2.00000
    203      -4.3605      2.00000
    204      -4.3503      2.00000
    205      -4.3294      2.00000
    206      -4.3078      2.00000
    207      -4.2945      2.00000
    208      -4.2706      2.00000
    209      -4.2583      2.00000
    210      -4.2251      2.00000
    211      -4.2053      2.00000
    212      -4.1719      2.00000
    213      -4.1416      2.00000
    214      -4.1145      2.00000
    215      -4.0849      2.00000
    216      -4.0704      2.00000
    217      -4.0329      2.00000
    218      -3.9903      2.00000
    219      -3.9770      2.00000
    220      -3.9601      2.00000
    221      -3.9237      2.00000
    222      -3.9114      2.00000
    223      -3.8772      2.00000
    224      -3.8704      2.00000
    225      -3.8589      2.00000
    226      -3.8373      2.00000
    227      -3.8189      2.00000
    228      -3.7975      2.00000
    229      -3.7572      2.00000
    230      -3.7471      2.00000
    231      -3.7198      2.00000
    232      -3.7042      2.00000
    233      -3.6860      2.00000
    234      -3.6685      2.00000
    235      -3.6182      2.00000
    236      -3.6154      2.00000
    237      -3.5847      2.00000
    238      -3.5706      2.00000
    239      -3.5592      2.00000
    240      -3.5060      2.00000
    241      -3.4843      2.00000
    242      -3.4738      2.00000
    243      -3.4438      2.00000
    244      -3.4383      2.00000
    245      -3.4031      2.00000
    246      -3.3965      2.00000
    247      -3.3563      2.00000
    248      -3.3389      2.00000
    249      -3.3166      2.00000
    250      -3.2934      2.00000
    251      -3.2668      2.00000
    252      -3.2506      2.00000
    253      -3.2356      2.00000
    254      -3.2050      2.00000
    255      -3.1899      2.00000
    256      -3.1688      2.00000
    257      -3.1451      2.00000
    258      -3.1244      2.00000
    259      -3.0989      2.00000
    260      -3.0885      2.00000
    261      -3.0768      2.00000
    262      -3.0634      2.00000
    263      -3.0382      2.00000
    264      -3.0125      2.00000
    265      -3.0027      2.00000
    266      -2.9753      2.00000
    267      -2.9723      2.00000
    268      -2.9487      2.00000
    269      -2.8820      2.00000
    270      -2.8524      2.00000
    271      -2.8162      2.00000
    272      -2.7552      2.00000
    273      -2.7261      2.00000
    274      -2.6996      2.00000
    275      -2.6629      2.00000
    276      -2.5601      2.00000
    277      -2.5029      2.00000
    278      -2.4674      2.00000
    279      -2.4248      2.00000
    280      -1.2548      1.99991
    281       2.5414     -0.00000
    282       3.1345     -0.00000
    283       3.6265     -0.00000
    284       4.0442     -0.00000
    285       4.3643      0.00000
    286       4.4686      0.00000
    287       4.5003      0.00000
    288       4.5635      0.00000
    289       4.6222      0.00000
    290       4.8318      0.00000
    291       4.8389      0.00000
    292       5.1414      0.00000
    293       5.1526      0.00000
    294       5.1825      0.00000
    295       5.2338      0.00000
    296       5.2796      0.00000
    297       5.3566      0.00000
    298       5.3855      0.00000
    299       5.4584      0.00000
    300       5.4883      0.00000
    301       5.5971      0.00000
    302       5.6326      0.00000
    303       5.7143      0.00000
    304       5.7263      0.00000
    305       5.8509      0.00000
    306       5.9068      0.00000
    307       5.9982      0.00000
    308       6.0143      0.00000
    309       6.0802      0.00000
    310       6.1350      0.00000
    311       6.1893      0.00000
    312       6.2151      0.00000
    313       6.2406      0.00000
    314       6.2652      0.00000
    315       6.3248      0.00000
    316       6.3460      0.00000
    317       6.3581      0.00000
    318       6.4053      0.00000
    319       6.4531      0.00000
    320       6.5053      0.00000
    321       6.5472      0.00000
    322       6.5594      0.00000
    323       6.5806      0.00000
    324       6.5951      0.00000
    325       6.6224      0.00000
    326       6.6523      0.00000
    327       6.6689      0.00000
    328       6.7350      0.00000
    329       6.7619      0.00000
    330       6.7976      0.00000
    331       6.8134      0.00000
    332       6.8330      0.00000
    333       6.8472      0.00000
    334       6.8750      0.00000
    335       6.8848      0.00000
    336       6.9270      0.00000
    337       6.9782      0.00000
    338       7.0127      0.00000
    339       7.0314      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4647      2.00000
      2     -21.9717      2.00000
      3     -21.8208      2.00000
      4     -21.7258      2.00000
      5     -21.7110      2.00000
      6     -21.6219      2.00000
      7     -21.5610      2.00000
      8     -21.5234      2.00000
      9     -21.4438      2.00000
     10     -21.3987      2.00000
     11     -21.3699      2.00000
     12     -21.3286      2.00000
     13     -21.3092      2.00000
     14     -21.2928      2.00000
     15     -21.2651      2.00000
     16     -21.2488      2.00000
     17     -21.2160      2.00000
     18     -21.1898      2.00000
     19     -20.9928      2.00000
     20     -20.9840      2.00000
     21     -20.8714      2.00000
     22     -20.8336      2.00000
     23     -20.8296      2.00000
     24     -20.7862      2.00000
     25     -20.7242      2.00000
     26     -20.6926      2.00000
     27     -20.6676      2.00000
     28     -20.6184      2.00000
     29     -20.6021      2.00000
     30     -20.5516      2.00000
     31     -20.4803      2.00000
     32     -20.4443      2.00000
     33     -20.4322      2.00000
     34     -20.3851      2.00000
     35     -20.3319      2.00000
     36     -20.3068      2.00000
     37     -20.2543      2.00000
     38     -20.2415      2.00000
     39     -20.2245      2.00000
     40     -20.2051      2.00000
     41     -20.1824      2.00000
     42     -20.1493      2.00000
     43     -20.1145      2.00000
     44     -20.0929      2.00000
     45     -20.0528      2.00000
     46     -20.0339      2.00000
     47     -20.0271      2.00000
     48     -20.0072      2.00000
     49     -19.9872      2.00000
     50     -19.9825      2.00000
     51     -19.9403      2.00000
     52     -19.9319      2.00000
     53     -19.8942      2.00000
     54     -19.8848      2.00000
     55     -19.8677      2.00000
     56     -19.8320      2.00000
     57     -19.8223      2.00000
     58     -19.7789      2.00000
     59     -19.7658      2.00000
     60     -19.7542      2.00000
     61     -19.7455      2.00000
     62     -19.7390      2.00000
     63     -19.7303      2.00000
     64     -19.7112      2.00000
     65     -19.6694      2.00000
     66     -19.6489      2.00000
     67     -19.5667      2.00000
     68     -19.5440      2.00000
     69     -19.5213      2.00000
     70     -19.2458      2.00000
     71     -11.5267      2.00000
     72     -11.4022      2.00000
     73     -11.2249      2.00000
     74     -11.0853      2.00000
     75     -11.0047      2.00000
     76     -10.9152      2.00000
     77     -10.7173      2.00000
     78     -10.6715      2.00000
     79     -10.6190      2.00000
     80     -10.5928      2.00000
     81     -10.5819      2.00000
     82     -10.5230      2.00000
     83     -10.4337      2.00000
     84     -10.3641      2.00000
     85     -10.0463      2.00000
     86      -9.9664      2.00000
     87      -9.8870      2.00000
     88      -9.7930      2.00000
     89      -9.6568      2.00000
     90      -9.3526      2.00000
     91      -9.2896      2.00000
     92      -9.2293      2.00000
     93      -9.1942      2.00000
     94      -9.1735      2.00000
     95      -9.1590      2.00000
     96      -9.1278      2.00000
     97      -9.0915      2.00000
     98      -8.9677      2.00000
     99      -8.8376      2.00000
    100      -8.7876      2.00000
    101      -8.7429      2.00000
    102      -8.6798      2.00000
    103      -8.6274      2.00000
    104      -8.5606      2.00000
    105      -8.4916      2.00000
    106      -8.3739      2.00000
    107      -8.2772      2.00000
    108      -8.2636      2.00000
    109      -8.1640      2.00000
    110      -8.1219      2.00000
    111      -8.0871      2.00000
    112      -8.0455      2.00000
    113      -8.0328      2.00000
    114      -8.0207      2.00000
    115      -7.9984      2.00000
    116      -7.9751      2.00000
    117      -7.9301      2.00000
    118      -7.9173      2.00000
    119      -7.8806      2.00000
    120      -7.8663      2.00000
    121      -7.8422      2.00000
    122      -7.8212      2.00000
    123      -7.7934      2.00000
    124      -7.7560      2.00000
    125      -7.7402      2.00000
    126      -7.7329      2.00000
    127      -7.7096      2.00000
    128      -7.6739      2.00000
    129      -7.6559      2.00000
    130      -7.5879      2.00000
    131      -7.5734      2.00000
    132      -7.5163      2.00000
    133      -7.4668      2.00000
    134      -7.4459      2.00000
    135      -7.4370      2.00000
    136      -7.4180      2.00000
    137      -7.3382      2.00000
    138      -7.1926      2.00000
    139      -7.1296      2.00000
    140      -7.0915      2.00000
    141      -6.9613      2.00000
    142      -6.7450      2.00000
    143      -6.2035      2.00000
    144      -6.0637      2.00000
    145      -5.9589      2.00000
    146      -5.8634      2.00000
    147      -5.7938      2.00000
    148      -5.7284      2.00000
    149      -5.7054      2.00000
    150      -5.7031      2.00000
    151      -5.6717      2.00000
    152      -5.6369      2.00000
    153      -5.5800      2.00000
    154      -5.5608      2.00000
    155      -5.5247      2.00000
    156      -5.4901      2.00000
    157      -5.4601      2.00000
    158      -5.3963      2.00000
    159      -5.3736      2.00000
    160      -5.3634      2.00000
    161      -5.3455      2.00000
    162      -5.3378      2.00000
    163      -5.3074      2.00000
    164      -5.2647      2.00000
    165      -5.2580      2.00000
    166      -5.2229      2.00000
    167      -5.2023      2.00000
    168      -5.1865      2.00000
    169      -5.1518      2.00000
    170      -5.1358      2.00000
    171      -5.1336      2.00000
    172      -5.0806      2.00000
    173      -5.0699      2.00000
    174      -5.0561      2.00000
    175      -5.0203      2.00000
    176      -5.0050      2.00000
    177      -4.9883      2.00000
    178      -4.9727      2.00000
    179      -4.9278      2.00000
    180      -4.8860      2.00000
    181      -4.8630      2.00000
    182      -4.8529      2.00000
    183      -4.8281      2.00000
    184      -4.7831      2.00000
    185      -4.7719      2.00000
    186      -4.7491      2.00000
    187      -4.6986      2.00000
    188      -4.6907      2.00000
    189      -4.6651      2.00000
    190      -4.6361      2.00000
    191      -4.6174      2.00000
    192      -4.5908      2.00000
    193      -4.5508      2.00000
    194      -4.5289      2.00000
    195      -4.5210      2.00000
    196      -4.5047      2.00000
    197      -4.4893      2.00000
    198      -4.4805      2.00000
    199      -4.4594      2.00000
    200      -4.4376      2.00000
    201      -4.4015      2.00000
    202      -4.3769      2.00000
    203      -4.3691      2.00000
    204      -4.3528      2.00000
    205      -4.3221      2.00000
    206      -4.3050      2.00000
    207      -4.2771      2.00000
    208      -4.2459      2.00000
    209      -4.2418      2.00000
    210      -4.2313      2.00000
    211      -4.1755      2.00000
    212      -4.1645      2.00000
    213      -4.1449      2.00000
    214      -4.1245      2.00000
    215      -4.0965      2.00000
    216      -4.0807      2.00000
    217      -4.0745      2.00000
    218      -4.0652      2.00000
    219      -3.9820      2.00000
    220      -3.9597      2.00000
    221      -3.9217      2.00000
    222      -3.8862      2.00000
    223      -3.8786      2.00000
    224      -3.8630      2.00000
    225      -3.8510      2.00000
    226      -3.8328      2.00000
    227      -3.8259      2.00000
    228      -3.8221      2.00000
    229      -3.8007      2.00000
    230      -3.7518      2.00000
    231      -3.7442      2.00000
    232      -3.7213      2.00000
    233      -3.6919      2.00000
    234      -3.6851      2.00000
    235      -3.6687      2.00000
    236      -3.6335      2.00000
    237      -3.6122      2.00000
    238      -3.5775      2.00000
    239      -3.5529      2.00000
    240      -3.5430      2.00000
    241      -3.5023      2.00000
    242      -3.4552      2.00000
    243      -3.4436      2.00000
    244      -3.4023      2.00000
    245      -3.3906      2.00000
    246      -3.3557      2.00000
    247      -3.3426      2.00000
    248      -3.3297      2.00000
    249      -3.3009      2.00000
    250      -3.2880      2.00000
    251      -3.2768      2.00000
    252      -3.2674      2.00000
    253      -3.2213      2.00000
    254      -3.2013      2.00000
    255      -3.1851      2.00000
    256      -3.1458      2.00000
    257      -3.1313      2.00000
    258      -3.1090      2.00000
    259      -3.0969      2.00000
    260      -3.0857      2.00000
    261      -3.0729      2.00000
    262      -3.0589      2.00000
    263      -3.0317      2.00000
    264      -3.0034      2.00000
    265      -2.9973      2.00000
    266      -2.9896      2.00000
    267      -2.9633      2.00000
    268      -2.9317      2.00000
    269      -2.8882      2.00000
    270      -2.8870      2.00000
    271      -2.8165      2.00000
    272      -2.7956      2.00000
    273      -2.7401      2.00000
    274      -2.6647      2.00000
    275      -2.6323      2.00000
    276      -2.5850      2.00000
    277      -2.5141      2.00000
    278      -2.4745      2.00000
    279      -2.4652      2.00000
    280      -1.2546      1.99951
    281       2.8244     -0.00000
    282       3.5710     -0.00000
    283       3.6628     -0.00000
    284       3.7390     -0.00000
    285       3.9800     -0.00000
    286       4.1875     -0.00000
    287       4.3436      0.00000
    288       4.7443      0.00000
    289       4.7547      0.00000
    290       4.7691      0.00000
    291       4.8327      0.00000
    292       4.8783      0.00000
    293       4.9145      0.00000
    294       5.1079      0.00000
    295       5.1727      0.00000
    296       5.3251      0.00000
    297       5.3902      0.00000
    298       5.4556      0.00000
    299       5.5385      0.00000
    300       5.6183      0.00000
    301       5.6704      0.00000
    302       5.7352      0.00000
    303       5.7654      0.00000
    304       5.7998      0.00000
    305       5.8199      0.00000
    306       5.8989      0.00000
    307       5.9800      0.00000
    308       6.0606      0.00000
    309       6.1044      0.00000
    310       6.1287      0.00000
    311       6.1502      0.00000
    312       6.1800      0.00000
    313       6.2418      0.00000
    314       6.2942      0.00000
    315       6.3068      0.00000
    316       6.3804      0.00000
    317       6.4025      0.00000
    318       6.4375      0.00000
    319       6.5091      0.00000
    320       6.5278      0.00000
    321       6.5468      0.00000
    322       6.5856      0.00000
    323       6.6194      0.00000
    324       6.6510      0.00000
    325       6.6615      0.00000
    326       6.6967      0.00000
    327       6.7340      0.00000
    328       6.7544      0.00000
    329       6.7788      0.00000
    330       6.8128      0.00000
    331       6.8256      0.00000
    332       6.8460      0.00000
    333       6.8559      0.00000
    334       6.8943      0.00000
    335       6.9226      0.00000
    336       6.9436      0.00000
    337       6.9446      0.00000
    338       6.9939      0.00000
    339       7.0593      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4698      2.00000
      2     -21.9056      2.00000
      3     -21.8550      2.00000
      4     -21.7717      2.00000
      5     -21.7294      2.00000
      6     -21.5815      2.00000
      7     -21.5617      2.00000
      8     -21.5085      2.00000
      9     -21.4784      2.00000
     10     -21.3782      2.00000
     11     -21.3736      2.00000
     12     -21.3515      2.00000
     13     -21.3144      2.00000
     14     -21.2984      2.00000
     15     -21.2634      2.00000
     16     -21.2303      2.00000
     17     -21.2047      2.00000
     18     -21.1194      2.00000
     19     -21.0166      2.00000
     20     -20.9913      2.00000
     21     -20.9119      2.00000
     22     -20.8822      2.00000
     23     -20.8083      2.00000
     24     -20.7826      2.00000
     25     -20.7465      2.00000
     26     -20.7034      2.00000
     27     -20.6533      2.00000
     28     -20.6055      2.00000
     29     -20.5827      2.00000
     30     -20.5451      2.00000
     31     -20.4937      2.00000
     32     -20.4743      2.00000
     33     -20.4250      2.00000
     34     -20.3773      2.00000
     35     -20.3365      2.00000
     36     -20.2863      2.00000
     37     -20.2578      2.00000
     38     -20.2407      2.00000
     39     -20.2366      2.00000
     40     -20.2137      2.00000
     41     -20.1927      2.00000
     42     -20.1408      2.00000
     43     -20.1062      2.00000
     44     -20.0690      2.00000
     45     -20.0559      2.00000
     46     -20.0434      2.00000
     47     -20.0180      2.00000
     48     -19.9886      2.00000
     49     -19.9618      2.00000
     50     -19.9516      2.00000
     51     -19.9170      2.00000
     52     -19.9085      2.00000
     53     -19.8969      2.00000
     54     -19.8816      2.00000
     55     -19.8610      2.00000
     56     -19.8566      2.00000
     57     -19.8375      2.00000
     58     -19.7970      2.00000
     59     -19.7874      2.00000
     60     -19.7787      2.00000
     61     -19.7761      2.00000
     62     -19.7548      2.00000
     63     -19.6909      2.00000
     64     -19.6672      2.00000
     65     -19.6502      2.00000
     66     -19.6279      2.00000
     67     -19.6184      2.00000
     68     -19.5897      2.00000
     69     -19.5102      2.00000
     70     -19.2459      2.00000
     71     -11.5581      2.00000
     72     -11.4540      2.00000
     73     -11.2278      2.00000
     74     -11.0652      2.00000
     75     -10.8942      2.00000
     76     -10.8745      2.00000
     77     -10.7731      2.00000
     78     -10.6844      2.00000
     79     -10.6130      2.00000
     80     -10.5379      2.00000
     81     -10.5289      2.00000
     82     -10.5122      2.00000
     83     -10.4857      2.00000
     84     -10.4649      2.00000
     85     -10.0052      2.00000
     86      -9.9479      2.00000
     87      -9.9184      2.00000
     88      -9.8763      2.00000
     89      -9.4476      2.00000
     90      -9.3578      2.00000
     91      -9.3462      2.00000
     92      -9.2841      2.00000
     93      -9.2286      2.00000
     94      -9.1917      2.00000
     95      -9.1379      2.00000
     96      -9.1219      2.00000
     97      -9.1037      2.00000
     98      -8.9255      2.00000
     99      -8.8838      2.00000
    100      -8.7417      2.00000
    101      -8.6298      2.00000
    102      -8.5755      2.00000
    103      -8.4980      2.00000
    104      -8.4721      2.00000
    105      -8.4293      2.00000
    106      -8.4000      2.00000
    107      -8.3906      2.00000
    108      -8.3716      2.00000
    109      -8.3167      2.00000
    110      -8.2363      2.00000
    111      -8.1892      2.00000
    112      -8.1429      2.00000
    113      -8.0833      2.00000
    114      -8.0324      2.00000
    115      -7.9856      2.00000
    116      -7.9540      2.00000
    117      -7.9318      2.00000
    118      -7.8941      2.00000
    119      -7.8626      2.00000
    120      -7.8485      2.00000
    121      -7.8351      2.00000
    122      -7.8027      2.00000
    123      -7.7803      2.00000
    124      -7.7608      2.00000
    125      -7.7378      2.00000
    126      -7.7266      2.00000
    127      -7.6910      2.00000
    128      -7.6570      2.00000
    129      -7.6265      2.00000
    130      -7.6165      2.00000
    131      -7.5979      2.00000
    132      -7.5244      2.00000
    133      -7.5018      2.00000
    134      -7.4465      2.00000
    135      -7.3917      2.00000
    136      -7.3747      2.00000
    137      -7.3583      2.00000
    138      -7.2547      2.00000
    139      -7.1270      2.00000
    140      -7.0915      2.00000
    141      -6.9853      2.00000
    142      -6.6969      2.00000
    143      -6.2343      2.00000
    144      -6.0540      2.00000
    145      -5.9958      2.00000
    146      -5.8918      2.00000
    147      -5.7927      2.00000
    148      -5.7009      2.00000
    149      -5.6594      2.00000
    150      -5.6186      2.00000
    151      -5.6128      2.00000
    152      -5.5934      2.00000
    153      -5.5577      2.00000
    154      -5.5466      2.00000
    155      -5.5172      2.00000
    156      -5.4949      2.00000
    157      -5.4653      2.00000
    158      -5.4289      2.00000
    159      -5.4160      2.00000
    160      -5.4008      2.00000
    161      -5.3667      2.00000
    162      -5.3369      2.00000
    163      -5.3152      2.00000
    164      -5.2683      2.00000
    165      -5.2247      2.00000
    166      -5.1972      2.00000
    167      -5.1860      2.00000
    168      -5.1644      2.00000
    169      -5.1503      2.00000
    170      -5.1154      2.00000
    171      -5.0938      2.00000
    172      -5.0753      2.00000
    173      -5.0525      2.00000
    174      -5.0293      2.00000
    175      -5.0053      2.00000
    176      -4.9773      2.00000
    177      -4.9512      2.00000
    178      -4.9389      2.00000
    179      -4.9197      2.00000
    180      -4.8688      2.00000
    181      -4.8592      2.00000
    182      -4.8234      2.00000
    183      -4.8106      2.00000
    184      -4.7927      2.00000
    185      -4.7738      2.00000
    186      -4.7579      2.00000
    187      -4.7402      2.00000
    188      -4.7229      2.00000
    189      -4.6977      2.00000
    190      -4.6857      2.00000
    191      -4.6524      2.00000
    192      -4.6499      2.00000
    193      -4.6075      2.00000
    194      -4.5863      2.00000
    195      -4.5648      2.00000
    196      -4.5306      2.00000
    197      -4.5061      2.00000
    198      -4.4820      2.00000
    199      -4.4569      2.00000
    200      -4.4208      2.00000
    201      -4.3904      2.00000
    202      -4.3689      2.00000
    203      -4.3491      2.00000
    204      -4.3377      2.00000
    205      -4.3043      2.00000
    206      -4.2770      2.00000
    207      -4.2501      2.00000
    208      -4.2259      2.00000
    209      -4.2099      2.00000
    210      -4.1794      2.00000
    211      -4.1615      2.00000
    212      -4.1406      2.00000
    213      -4.1376      2.00000
    214      -4.1093      2.00000
    215      -4.0839      2.00000
    216      -4.0651      2.00000
    217      -4.0487      2.00000
    218      -4.0220      2.00000
    219      -4.0089      2.00000
    220      -3.9959      2.00000
    221      -3.9893      2.00000
    222      -3.9428      2.00000
    223      -3.9400      2.00000
    224      -3.9332      2.00000
    225      -3.8989      2.00000
    226      -3.8666      2.00000
    227      -3.8387      2.00000
    228      -3.8097      2.00000
    229      -3.7672      2.00000
    230      -3.7367      2.00000
    231      -3.7156      2.00000
    232      -3.7001      2.00000
    233      -3.6972      2.00000
    234      -3.6689      2.00000
    235      -3.6400      2.00000
    236      -3.6102      2.00000
    237      -3.6077      2.00000
    238      -3.5973      2.00000
    239      -3.5236      2.00000
    240      -3.4891      2.00000
    241      -3.4760      2.00000
    242      -3.4574      2.00000
    243      -3.4325      2.00000
    244      -3.4230      2.00000
    245      -3.4153      2.00000
    246      -3.3412      2.00000
    247      -3.3332      2.00000
    248      -3.3283      2.00000
    249      -3.3096      2.00000
    250      -3.2800      2.00000
    251      -3.2676      2.00000
    252      -3.2492      2.00000
    253      -3.2220      2.00000
    254      -3.2154      2.00000
    255      -3.1906      2.00000
    256      -3.1856      2.00000
    257      -3.1515      2.00000
    258      -3.1391      2.00000
    259      -3.1211      2.00000
    260      -3.1052      2.00000
    261      -3.0806      2.00000
    262      -3.0635      2.00000
    263      -3.0487      2.00000
    264      -3.0015      2.00000
    265      -2.9863      2.00000
    266      -2.9562      2.00000
    267      -2.9491      2.00000
    268      -2.9267      2.00000
    269      -2.9123      2.00000
    270      -2.8846      2.00000
    271      -2.8734      2.00000
    272      -2.7768      2.00000
    273      -2.7216      2.00000
    274      -2.6800      2.00000
    275      -2.6227      2.00000
    276      -2.6121      2.00000
    277      -2.4965      2.00000
    278      -2.4805      2.00000
    279      -2.4467      2.00000
    280      -1.2551      2.00065
    281       3.0100     -0.00000
    282       3.3057     -0.00000
    283       3.6246     -0.00000
    284       3.6738     -0.00000
    285       4.0713     -0.00000
    286       4.1044     -0.00000
    287       4.4413      0.00000
    288       4.6793      0.00000
    289       4.7648      0.00000
    290       4.7768      0.00000
    291       4.8257      0.00000
    292       4.8325      0.00000
    293       5.0533      0.00000
    294       5.1573      0.00000
    295       5.2777      0.00000
    296       5.3031      0.00000
    297       5.3842      0.00000
    298       5.4849      0.00000
    299       5.5375      0.00000
    300       5.5821      0.00000
    301       5.6461      0.00000
    302       5.6571      0.00000
    303       5.7463      0.00000
    304       5.8061      0.00000
    305       5.8716      0.00000
    306       5.8977      0.00000
    307       5.9252      0.00000
    308       5.9887      0.00000
    309       6.0225      0.00000
    310       6.1057      0.00000
    311       6.1832      0.00000
    312       6.2607      0.00000
    313       6.2843      0.00000
    314       6.3028      0.00000
    315       6.3840      0.00000
    316       6.3966      0.00000
    317       6.4191      0.00000
    318       6.4473      0.00000
    319       6.4655      0.00000
    320       6.4920      0.00000
    321       6.5233      0.00000
    322       6.5277      0.00000
    323       6.6053      0.00000
    324       6.6326      0.00000
    325       6.6572      0.00000
    326       6.6768      0.00000
    327       6.7201      0.00000
    328       6.7527      0.00000
    329       6.7761      0.00000
    330       6.7804      0.00000
    331       6.7982      0.00000
    332       6.8330      0.00000
    333       6.8444      0.00000
    334       6.9216      0.00000
    335       6.9345      0.00000
    336       6.9817      0.00000
    337       6.9908      0.00000
    338       7.0251      0.00000
    339       7.0958      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4539      2.00000
      2     -21.9430      2.00000
      3     -21.8237      2.00000
      4     -21.7450      2.00000
      5     -21.6832      2.00000
      6     -21.6592      2.00000
      7     -21.5751      2.00000
      8     -21.5107      2.00000
      9     -21.4844      2.00000
     10     -21.4504      2.00000
     11     -21.3977      2.00000
     12     -21.3746      2.00000
     13     -21.3125      2.00000
     14     -21.2945      2.00000
     15     -21.2293      2.00000
     16     -21.1863      2.00000
     17     -21.1515      2.00000
     18     -21.1079      2.00000
     19     -21.0784      2.00000
     20     -20.9744      2.00000
     21     -20.9547      2.00000
     22     -20.9207      2.00000
     23     -20.8226      2.00000
     24     -20.7889      2.00000
     25     -20.7309      2.00000
     26     -20.6824      2.00000
     27     -20.6497      2.00000
     28     -20.5785      2.00000
     29     -20.5297      2.00000
     30     -20.4996      2.00000
     31     -20.4645      2.00000
     32     -20.4356      2.00000
     33     -20.4146      2.00000
     34     -20.3942      2.00000
     35     -20.3675      2.00000
     36     -20.3339      2.00000
     37     -20.2592      2.00000
     38     -20.2196      2.00000
     39     -20.1875      2.00000
     40     -20.1461      2.00000
     41     -20.1213      2.00000
     42     -20.1157      2.00000
     43     -20.1004      2.00000
     44     -20.0853      2.00000
     45     -20.0693      2.00000
     46     -20.0650      2.00000
     47     -20.0389      2.00000
     48     -20.0231      2.00000
     49     -19.9929      2.00000
     50     -19.9634      2.00000
     51     -19.9497      2.00000
     52     -19.9312      2.00000
     53     -19.8952      2.00000
     54     -19.8825      2.00000
     55     -19.8649      2.00000
     56     -19.8499      2.00000
     57     -19.8410      2.00000
     58     -19.8022      2.00000
     59     -19.7878      2.00000
     60     -19.7737      2.00000
     61     -19.7603      2.00000
     62     -19.7486      2.00000
     63     -19.7441      2.00000
     64     -19.7270      2.00000
     65     -19.6368      2.00000
     66     -19.6187      2.00000
     67     -19.6122      2.00000
     68     -19.5878      2.00000
     69     -19.5093      2.00000
     70     -19.2458      2.00000
     71     -11.4094      2.00000
     72     -11.2347      2.00000
     73     -11.1744      2.00000
     74     -11.1098      2.00000
     75     -11.0797      2.00000
     76     -10.9004      2.00000
     77     -10.8536      2.00000
     78     -10.8338      2.00000
     79     -10.7733      2.00000
     80     -10.7081      2.00000
     81     -10.5154      2.00000
     82     -10.4372      2.00000
     83     -10.3384      2.00000
     84     -10.3035      2.00000
     85     -10.0336      2.00000
     86      -9.9932      2.00000
     87      -9.8647      2.00000
     88      -9.7345      2.00000
     89      -9.5541      2.00000
     90      -9.4765      2.00000
     91      -9.4578      2.00000
     92      -9.2858      2.00000
     93      -9.2454      2.00000
     94      -9.1426      2.00000
     95      -9.1006      2.00000
     96      -9.0095      2.00000
     97      -8.9345      2.00000
     98      -8.8542      2.00000
     99      -8.8044      2.00000
    100      -8.7743      2.00000
    101      -8.7234      2.00000
    102      -8.7090      2.00000
    103      -8.6308      2.00000
    104      -8.4891      2.00000
    105      -8.4482      2.00000
    106      -8.4258      2.00000
    107      -8.3578      2.00000
    108      -8.3487      2.00000
    109      -8.3222      2.00000
    110      -8.2421      2.00000
    111      -8.1631      2.00000
    112      -8.0804      2.00000
    113      -8.0020      2.00000
    114      -7.9979      2.00000
    115      -7.9725      2.00000
    116      -7.9515      2.00000
    117      -7.9297      2.00000
    118      -7.9194      2.00000
    119      -7.8873      2.00000
    120      -7.8604      2.00000
    121      -7.8306      2.00000
    122      -7.8191      2.00000
    123      -7.7879      2.00000
    124      -7.7759      2.00000
    125      -7.7425      2.00000
    126      -7.7053      2.00000
    127      -7.6914      2.00000
    128      -7.6599      2.00000
    129      -7.6483      2.00000
    130      -7.6228      2.00000
    131      -7.6079      2.00000
    132      -7.5186      2.00000
    133      -7.5112      2.00000
    134      -7.4579      2.00000
    135      -7.4140      2.00000
    136      -7.3978      2.00000
    137      -7.3851      2.00000
    138      -7.1722      2.00000
    139      -7.1483      2.00000
    140      -7.0906      2.00000
    141      -6.9775      2.00000
    142      -6.7440      2.00000
    143      -6.1549      2.00000
    144      -6.0591      2.00000
    145      -5.9565      2.00000
    146      -5.8631      2.00000
    147      -5.7837      2.00000
    148      -5.7614      2.00000
    149      -5.6850      2.00000
    150      -5.6270      2.00000
    151      -5.6120      2.00000
    152      -5.5792      2.00000
    153      -5.5722      2.00000
    154      -5.5345      2.00000
    155      -5.5246      2.00000
    156      -5.5126      2.00000
    157      -5.4527      2.00000
    158      -5.4279      2.00000
    159      -5.3866      2.00000
    160      -5.3499      2.00000
    161      -5.3225      2.00000
    162      -5.3188      2.00000
    163      -5.3025      2.00000
    164      -5.2645      2.00000
    165      -5.2521      2.00000
    166      -5.2388      2.00000
    167      -5.2096      2.00000
    168      -5.1868      2.00000
    169      -5.1758      2.00000
    170      -5.1441      2.00000
    171      -5.1241      2.00000
    172      -5.0949      2.00000
    173      -5.0624      2.00000
    174      -5.0237      2.00000
    175      -5.0092      2.00000
    176      -4.9479      2.00000
    177      -4.9326      2.00000
    178      -4.9206      2.00000
    179      -4.8884      2.00000
    180      -4.8677      2.00000
    181      -4.8563      2.00000
    182      -4.8394      2.00000
    183      -4.8252      2.00000
    184      -4.8173      2.00000
    185      -4.7780      2.00000
    186      -4.7694      2.00000
    187      -4.7500      2.00000
    188      -4.7333      2.00000
    189      -4.6937      2.00000
    190      -4.6726      2.00000
    191      -4.6645      2.00000
    192      -4.6353      2.00000
    193      -4.5946      2.00000
    194      -4.5713      2.00000
    195      -4.5421      2.00000
    196      -4.4883      2.00000
    197      -4.4663      2.00000
    198      -4.4563      2.00000
    199      -4.4258      2.00000
    200      -4.4109      2.00000
    201      -4.3818      2.00000
    202      -4.3588      2.00000
    203      -4.3479      2.00000
    204      -4.3149      2.00000
    205      -4.2825      2.00000
    206      -4.2730      2.00000
    207      -4.2403      2.00000
    208      -4.2225      2.00000
    209      -4.2046      2.00000
    210      -4.2022      2.00000
    211      -4.1986      2.00000
    212      -4.1647      2.00000
    213      -4.1588      2.00000
    214      -4.1503      2.00000
    215      -4.1164      2.00000
    216      -4.0678      2.00000
    217      -4.0460      2.00000
    218      -4.0191      2.00000
    219      -3.9867      2.00000
    220      -3.9721      2.00000
    221      -3.9574      2.00000
    222      -3.9393      2.00000
    223      -3.9159      2.00000
    224      -3.9102      2.00000
    225      -3.8802      2.00000
    226      -3.8690      2.00000
    227      -3.8256      2.00000
    228      -3.8248      2.00000
    229      -3.7907      2.00000
    230      -3.7845      2.00000
    231      -3.7402      2.00000
    232      -3.7289      2.00000
    233      -3.7143      2.00000
    234      -3.6912      2.00000
    235      -3.6778      2.00000
    236      -3.6483      2.00000
    237      -3.6149      2.00000
    238      -3.5818      2.00000
    239      -3.5672      2.00000
    240      -3.5331      2.00000
    241      -3.5191      2.00000
    242      -3.4942      2.00000
    243      -3.4284      2.00000
    244      -3.3994      2.00000
    245      -3.3907      2.00000
    246      -3.3441      2.00000
    247      -3.3313      2.00000
    248      -3.3032      2.00000
    249      -3.2841      2.00000
    250      -3.2526      2.00000
    251      -3.2462      2.00000
    252      -3.2328      2.00000
    253      -3.2094      2.00000
    254      -3.1973      2.00000
    255      -3.1873      2.00000
    256      -3.1576      2.00000
    257      -3.1399      2.00000
    258      -3.1255      2.00000
    259      -3.1186      2.00000
    260      -3.0817      2.00000
    261      -3.0692      2.00000
    262      -3.0498      2.00000
    263      -3.0410      2.00000
    264      -3.0030      2.00000
    265      -2.9946      2.00000
    266      -2.9661      2.00000
    267      -2.9434      2.00000
    268      -2.9367      2.00000
    269      -2.9023      2.00000
    270      -2.8911      2.00000
    271      -2.8841      2.00000
    272      -2.8095      2.00000
    273      -2.7366      2.00000
    274      -2.7251      2.00000
    275      -2.5735      2.00000
    276      -2.5566      2.00000
    277      -2.5363      2.00000
    278      -2.5041      2.00000
    279      -2.4972      2.00000
    280      -1.2548      1.99992
    281       3.2255     -0.00000
    282       3.5462     -0.00000
    283       4.0186     -0.00000
    284       4.0580     -0.00000
    285       4.0895     -0.00000
    286       4.1125     -0.00000
    287       4.1529     -0.00000
    288       4.2149     -0.00000
    289       4.4097      0.00000
    290       4.4804      0.00000
    291       4.6541      0.00000
    292       4.6996      0.00000
    293       4.8360      0.00000
    294       4.9926      0.00000
    295       5.0976      0.00000
    296       5.2211      0.00000
    297       5.3159      0.00000
    298       5.3838      0.00000
    299       5.4912      0.00000
    300       5.6340      0.00000
    301       5.6491      0.00000
    302       5.6740      0.00000
    303       5.7199      0.00000
    304       5.8478      0.00000
    305       5.9761      0.00000
    306       6.0052      0.00000
    307       6.1126      0.00000
    308       6.1223      0.00000
    309       6.1875      0.00000
    310       6.2536      0.00000
    311       6.2624      0.00000
    312       6.3209      0.00000
    313       6.3430      0.00000
    314       6.3598      0.00000
    315       6.3933      0.00000
    316       6.4572      0.00000
    317       6.4743      0.00000
    318       6.5060      0.00000
    319       6.5361      0.00000
    320       6.5530      0.00000
    321       6.5691      0.00000
    322       6.6314      0.00000
    323       6.6742      0.00000
    324       6.7026      0.00000
    325       6.7200      0.00000
    326       6.7526      0.00000
    327       6.7673      0.00000
    328       6.7720      0.00000
    329       6.8108      0.00000
    330       6.8524      0.00000
    331       6.8818      0.00000
    332       6.8939      0.00000
    333       6.9036      0.00000
    334       6.9253      0.00000
    335       6.9559      0.00000
    336       6.9725      0.00000
    337       6.9878      0.00000
    338       6.9943      0.00000
    339       7.0864      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  37.419  -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   57840.31136 57747.00085-69413.32805   -92.28203   458.81448  -187.15000
  Hartree 67762.47207 67439.74506-57108.68038    -5.77551   480.90644  -126.08769
  E(xc)   -2611.08761 -2609.62880 -2611.21931     0.58496    -0.12562    -0.39244
  Local  ************************118618.40864   103.23339  -959.10818   282.79799
  n-local  -799.86699  -794.94218  -780.89602   -10.89676    -4.24776     0.18601
  augment   335.27493   332.07053   329.70944     0.92158     1.61055     1.89221
  Kinetic 10531.06644 10479.17152 10442.06491    11.75605    24.26262    26.74120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1643508    -24.2481223    -40.3435751      7.5416900      2.1125301     -2.0127295
  in kB      -12.3624801    -17.4645073    -29.0571225      5.4318392      1.5215321     -1.4496516
  external PRESSURE =     -19.6280366 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
 -----------------------------------------------------------------------------------------------
   0.485E+01 0.113E+02 0.739E+02   -.435E+01 -.104E+02 -.738E+02   -.464E+00 -.779E+00 -.201E-01   -.364E-04 -.118E-03 -.221E-03
   0.235E+01 0.785E+01 0.232E+03   -.251E+01 -.764E+01 -.232E+03   0.806E-01 -.258E+00 -.298E+00   -.569E-05 -.470E-04 0.192E-03
   0.450E+02 0.565E+02 -.459E+03   -.449E+02 -.576E+02 0.459E+03   -.498E-01 0.112E+01 0.396E+00   0.409E-04 -.272E-03 0.416E-03
   0.245E+01 -.906E+01 0.508E+03   -.278E+01 0.117E+02 -.510E+03   0.324E+00 -.271E+01 0.147E+01   0.541E-04 -.253E-04 0.119E-03
   0.182E+02 -.373E-01 -.767E+02   -.153E+02 0.146E+01 0.773E+02   -.293E+01 -.871E+00 -.123E+01   -.974E-04 -.635E-04 -.439E-03
   0.815E+01 0.290E+00 0.376E+03   -.798E+01 -.103E+00 -.376E+03   -.185E+00 -.169E+00 0.295E+00   -.485E-04 -.508E-04 0.386E-03
   -.595E+01 0.434E+01 -.215E+03   -.584E+00 -.150E+01 0.216E+03   0.650E+01 -.284E+01 -.746E+00   0.697E-04 -.102E-03 -.119E-03
   -.457E+00 -.874E-01 0.748E+02   0.324E+00 -.870E-01 -.745E+02   0.237E-01 -.261E-01 0.121E-01   -.240E-05 0.693E-04 -.189E-03
   -.318E+00 0.556E+01 0.228E+03   0.177E+00 -.522E+01 -.228E+03   0.948E-01 -.349E+00 -.258E+00   0.701E-05 -.164E-05 0.229E-03
   0.286E+02 -.649E+02 -.453E+03   -.306E+02 0.640E+02 0.452E+03   0.193E+01 0.855E+00 0.708E+00   0.561E-04 0.337E-03 0.784E-03
   0.326E+01 -.146E+02 0.509E+03   -.348E+01 0.172E+02 -.511E+03   0.227E+00 -.261E+01 0.162E+01   0.530E-04 0.226E-03 0.145E-06
   0.889E+01 -.278E+00 -.105E+03   -.844E+01 -.596E+00 0.103E+03   0.134E-01 0.512E+00 0.112E+01   -.141E-03 0.679E-04 -.234E-03
   0.662E+01 -.219E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.820E-01 -.132E-01 0.384E+00   -.645E-04 0.121E-03 0.365E-03
   0.421E+01 0.235E+02 -.271E+03   -.371E+01 -.219E+02 0.272E+03   -.521E+00 -.158E+01 -.142E+01   0.120E-04 0.600E-04 0.342E-05
   -.407E+01 -.154E+01 0.821E+02   0.414E+01 0.109E+01 -.826E+02   -.365E-01 0.407E+00 0.262E+00   0.632E-04 -.104E-03 -.173E-03
   -.654E+01 0.636E+01 0.227E+03   0.653E+01 -.608E+01 -.228E+03   0.799E-01 -.314E+00 0.257E+00   -.107E-04 -.348E-04 0.210E-03
   -.478E+02 0.864E+02 -.497E+03   0.447E+02 -.827E+02 0.495E+03   0.306E+01 -.371E+01 0.259E+01   -.270E-04 -.207E-03 0.277E-03
   -.598E+01 -.429E+01 0.512E+03   0.559E+01 0.709E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   0.152E-04 -.913E-04 0.232E-03
   0.103E+01 -.168E+02 -.641E+02   -.176E+01 0.181E+02 0.636E+02   0.492E+00 -.377E+00 0.350E+00   0.920E-04 -.944E-04 -.427E-03
   -.126E+01 0.724E+00 0.381E+03   0.130E+01 -.687E+00 -.381E+03   -.258E-01 0.296E-01 -.333E+00   -.958E-05 -.511E-04 0.413E-03
   -.118E+02 -.255E+02 -.229E+03   0.146E+02 0.249E+02 0.228E+03   -.274E+01 0.647E+00 0.171E+01   -.163E-04 -.525E-04 -.154E-03
   -.254E+01 -.865E+01 0.751E+02   0.236E+01 0.764E+01 -.748E+02   0.125E+00 0.920E+00 -.192E+00   0.669E-04 0.119E-03 -.209E-03
   -.147E-01 0.449E+01 0.233E+03   0.405E+00 -.427E+01 -.233E+03   -.320E+00 -.198E+00 0.247E+00   -.461E-04 0.247E-04 0.219E-03
   -.403E+02 -.737E+02 -.480E+03   0.359E+02 0.753E+02 0.483E+03   0.439E+01 -.160E+01 -.318E+01   -.117E-04 0.190E-03 0.693E-03
   -.674E+01 -.682E+01 0.512E+03   0.621E+01 0.961E+01 -.514E+03   0.571E+00 -.279E+01 0.160E+01   0.116E-05 0.181E-03 0.116E-03
   -.361E+01 0.471E+01 -.103E+03   0.252E+01 -.621E+01 0.101E+03   0.149E+01 0.842E+00 0.251E+01   0.942E-04 0.352E-04 -.303E-03
   -.265E+01 -.644E+01 0.385E+03   0.244E+01 0.607E+01 -.385E+03   0.220E+00 0.375E+00 -.624E-01   -.211E-04 0.128E-03 0.438E-03
   -.211E+02 0.111E+02 -.282E+03   0.190E+02 -.124E+02 0.281E+03   0.206E+01 0.129E+01 0.110E+01   -.153E-04 0.620E-04 -.942E-04
   -.265E+02 0.230E+02 -.559E+03   0.299E+02 -.222E+02 0.557E+03   -.336E+01 -.752E+00 0.220E+01   -.123E-04 0.153E-03 0.727E-03
   -.329E+01 0.677E+02 -.575E+03   0.113E+01 -.665E+02 0.572E+03   0.216E+01 -.118E+01 0.285E+01   -.294E-04 -.179E-03 0.657E-03
   0.155E+02 -.105E+02 -.560E+03   -.136E+02 0.126E+02 0.560E+03   -.191E+01 -.200E+01 0.341E+00   -.141E-03 0.297E-03 0.986E-03
   0.768E+02 -.485E+02 0.903E+03   -.967E+02 0.416E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.837E-04 -.306E-03 -.279E-03
   0.511E+02 -.239E+02 -.116E+03   -.616E+02 0.361E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.255E-03 -.209E-03 -.445E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.710E+01 -.458E+03   0.240E+02 0.172E+01 -.238E+00   0.756E-05 -.102E-03 0.528E-03
   0.936E+02 0.977E+02 -.343E+03   -.104E+03 -.107E+03 0.324E+03   0.103E+02 0.979E+01 0.191E+02   -.579E-04 -.532E-03 0.238E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.733E-04 -.118E-03 -.441E-03
   -.616E+02 -.288E+02 0.709E+02   0.800E+02 0.384E+02 -.799E+02   -.184E+02 -.982E+01 0.894E+01   -.153E-03 -.223E-03 -.573E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.905E+01 -.448E+03   -.211E+02 0.250E+01 -.625E-01   0.347E-06 -.124E-03 0.580E-03
   0.329E+02 -.264E+02 -.618E+03   -.256E+02 0.135E+02 0.633E+03   -.718E+01 0.128E+02 -.150E+02   0.160E-04 0.314E-03 0.697E-03
   0.167E+02 0.975E+02 0.709E+03   -.203E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.438E+01   -.661E-04 -.145E-04 0.569E-03
   0.639E+02 -.116E+02 -.904E+02   -.777E+02 0.899E+01 0.749E+02   0.134E+02 0.198E+01 0.166E+02   0.238E-03 -.652E-04 -.779E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.442E+01   -.918E-04 -.114E-03 0.488E-03
   0.467E+02 -.951E+02 -.327E+03   -.513E+02 0.113E+03 0.343E+03   0.470E+01 -.180E+02 -.160E+02   -.154E-03 -.106E-03 -.473E-03
   -.212E+02 0.979E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.896E+01   0.160E-04 -.823E-04 -.126E-03
   0.767E+02 0.879E+02 -.865E+03   -.798E+02 -.718E+02 0.896E+03   0.302E+01 -.161E+02 -.304E+02   0.252E-03 -.545E-03 0.767E-03
   -.256E+02 -.453E+02 0.303E+03   0.321E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.874E-04 -.211E-03 0.912E-04
   -.547E+02 0.109E+03 -.959E+03   0.576E+02 -.116E+03 0.981E+03   -.285E+01 0.683E+01 -.228E+02   0.319E-04 0.393E-04 0.775E-03
   0.901E+02 -.465E+02 0.892E+03   -.116E+03 0.420E+02 -.913E+03   0.262E+02 0.444E+01 0.204E+02   0.239E-03 -.360E-03 0.309E-04
   0.726E+02 -.458E+02 -.686E+02   -.879E+02 0.550E+02 0.779E+02   0.150E+02 -.899E+01 -.985E+01   -.119E-03 0.214E-03 -.550E-03
   0.103E+03 -.275E+00 0.456E+03   -.127E+03 -.119E+01 -.455E+03   0.241E+02 0.151E+01 -.438E+00   0.600E-04 0.133E-03 0.574E-03
   -.655E+02 -.165E+02 -.451E+03   0.833E+02 0.551E+01 0.440E+03   -.179E+02 0.110E+02 0.110E+02   0.298E-04 0.550E-03 0.401E-03
   -.456E+02 0.852E+02 0.860E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.158E+02   0.156E-03 0.348E-03 -.645E-03
   -.519E+02 -.412E+02 0.595E+02   0.665E+02 0.517E+02 -.704E+02   -.146E+02 -.104E+02 0.108E+02   -.177E-03 0.209E-03 -.245E-03
   -.892E+02 0.392E+01 0.447E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.179E+00   -.227E-04 0.580E-04 0.620E-03
   -.633E+02 0.771E+02 -.699E+03   0.837E+02 -.846E+02 0.716E+03   -.204E+02 0.747E+01 -.167E+02   -.584E-04 -.175E-03 0.584E-03
   0.988E+01 0.949E+02 0.694E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.249E+01   -.805E-04 0.291E-03 0.507E-03
   0.488E+02 0.315E+02 -.145E+03   -.608E+02 -.350E+02 0.127E+03   0.122E+02 0.349E+01 0.173E+02   0.128E-03 0.111E-03 -.321E-03
   0.183E+02 -.986E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.164E+01 -.211E+02 -.375E+01   -.118E-03 0.153E-03 0.413E-03
   0.568E+02 0.197E+02 -.404E+03   -.686E+02 -.198E+02 0.421E+03   0.118E+02 0.179E+00 -.162E+02   -.964E-04 0.136E-03 -.187E-03
   -.356E+02 0.763E+02 0.131E+03   0.450E+02 -.954E+02 -.118E+03   -.932E+01 0.191E+02 -.132E+02   0.467E-04 0.114E-03 -.169E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.699E-04 0.450E-04 0.245E-03
   -.958E+02 -.577E+02 -.960E+03   0.105E+03 0.651E+02 0.986E+03   -.927E+01 -.740E+01 -.253E+02   0.111E-03 0.371E-03 0.147E-02
   0.682E+02 -.482E+02 0.909E+03   -.896E+02 0.416E+02 -.934E+03   0.214E+02 0.665E+01 0.249E+02   0.207E-04 -.296E-03 -.170E-03
   0.529E+02 -.162E+02 -.115E+03   -.661E+02 0.299E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.247E-03 -.243E-03 -.553E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.946E-04 -.835E-04 0.696E-03
   -.222E+02 0.109E+03 -.354E+03   0.120E+02 -.123E+03 0.336E+03   0.102E+02 0.140E+02 0.185E+02   0.195E-03 -.417E-03 -.129E-03
   -.579E+02 0.821E+02 0.857E+03   0.546E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.166E+02   0.247E-03 -.195E-03 -.224E-03
   -.790E+02 -.457E+02 0.118E+03   0.970E+02 0.571E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.681E-04 -.182E-03 -.535E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.156E+02   -.261E-04 -.121E-03 0.398E-03
   -.846E+02 -.104E+03 -.498E+03   0.955E+02 0.127E+03 0.492E+03   -.109E+02 -.234E+02 0.614E+01   -.167E-03 -.420E-04 0.439E-03
   0.126E+00 0.701E+02 0.697E+03   0.302E+00 -.869E+02 -.701E+03   -.380E+00 0.167E+02 0.368E+01   0.686E-04 -.876E-04 0.520E-03
   0.740E+01 0.635E+02 -.127E+03   -.119E+02 -.799E+02 0.113E+03   0.556E+01 0.161E+02 0.124E+02   -.256E-03 -.261E-03 -.323E-03
   0.542E+01 -.822E+02 0.643E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.488E+01   0.498E-04 -.168E-03 0.639E-03
   -.902E+01 -.143E+03 -.317E+03   0.145E+01 0.164E+03 0.331E+03   0.756E+01 -.210E+02 -.135E+02   0.218E-03 0.304E-04 -.431E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.743E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.271E-04 -.498E-04 0.349E-05
   0.148E+02 0.211E+03 -.910E+03   -.209E+02 -.235E+03 0.925E+03   0.608E+01 0.247E+02 -.154E+02   -.183E-03 -.529E-03 0.870E-03
   -.145E+02 -.615E+02 0.291E+03   0.179E+02 0.778E+02 -.300E+03   -.332E+01 -.163E+02 0.908E+01   0.823E-04 -.168E-03 0.116E-03
   0.743E+02 0.109E+03 -.101E+04   -.876E+02 -.110E+03 0.104E+04   0.134E+02 0.110E+01 -.298E+02   0.902E-04 -.560E-03 0.133E-02
   0.702E+02 -.466E+02 0.905E+03   -.924E+02 0.407E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.745E-04 -.367E-03 0.146E-03
   0.471E+02 -.596E+02 -.110E+03   -.583E+02 0.718E+02 0.125E+03   0.109E+02 -.121E+02 -.154E+02   0.268E-03 0.224E-03 -.688E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.581E-04 0.838E-04 0.765E-03
   -.381E+02 0.237E+01 -.497E+03   0.432E+02 -.174E+02 0.486E+03   -.509E+01 0.151E+02 0.108E+02   -.146E-03 0.419E-03 0.553E-03
   -.556E+02 0.823E+02 0.857E+03   0.512E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.126E-03 0.362E-03 -.344E-03
   -.599E+02 -.361E+02 0.812E+02   0.750E+02 0.481E+02 -.943E+02   -.151E+02 -.119E+02 0.130E+02   0.157E-04 0.175E-03 -.188E-03
   -.509E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.517E-05 0.139E-03 0.480E-03
   -.106E+03 0.588E+02 -.651E+03   0.125E+03 -.667E+02 0.659E+03   -.184E+02 0.792E+01 -.758E+01   -.392E-04 -.292E-03 0.203E-03
   0.463E+01 0.491E+02 0.702E+03   -.469E+01 -.641E+02 -.706E+03   0.119E+00 0.150E+02 0.390E+01   0.771E-04 0.361E-03 0.411E-03
   0.430E+02 0.621E+02 -.177E+03   -.565E+02 -.767E+02 0.161E+03   0.129E+02 0.152E+02 0.172E+02   -.623E-04 0.269E-03 -.467E-03
   0.109E+01 -.922E+02 0.656E+03   -.326E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.388E+01   0.718E-04 0.164E-03 0.504E-03
   0.256E+02 0.184E+02 -.390E+03   -.360E+02 -.123E+02 0.402E+03   0.104E+02 -.610E+01 -.123E+02   0.109E-03 0.483E-05 -.229E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.820E-04 0.128E-03 -.292E-04
   0.357E+02 -.851E+02 -.611E+03   -.445E+02 0.822E+02 0.586E+03   0.874E+01 0.292E+01 0.252E+02   0.675E-04 0.617E-03 0.129E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.659E+02 -.313E+03   -.562E+01 -.131E+02 0.114E+02   0.657E-04 0.966E-04 0.258E-03
   0.938E+02 -.136E+03 -.869E+03   -.106E+03 0.150E+03 0.888E+03   0.122E+02 -.133E+02 -.190E+02   -.173E-03 0.582E-03 0.155E-02
   -.960E+01 0.947E+02 -.963E+03   0.158E+02 -.100E+03 0.983E+03   -.620E+01 0.545E+01 -.194E+02   -.154E-03 0.630E-04 0.148E-02
   0.571E+01 0.177E+02 -.476E+03   -.288E+02 0.125E+01 0.468E+03   0.231E+02 -.190E+02 0.802E+01   0.121E-03 -.347E-03 0.403E-03
   -.744E+02 -.161E+03 -.950E+03   0.989E+02 0.152E+03 0.978E+03   -.245E+02 0.852E+01 -.284E+02   -.259E-03 -.162E-03 0.811E-03
   -.911E+02 0.898E+01 -.928E+03   0.113E+03 0.222E+02 0.938E+03   -.217E+02 -.311E+02 -.966E+01   -.772E-04 0.138E-03 0.172E-02
   0.996E+02 -.158E+03 -.731E+03   -.112E+03 0.184E+03 0.707E+03   0.127E+02 -.265E+02 0.236E+02   0.190E-03 0.414E-03 0.150E-02
   -.325E+02 -.310E+02 -.923E+03   0.493E+01 0.425E+02 0.945E+03   0.276E+02 -.115E+02 -.220E+02   -.189E-03 0.320E-03 0.124E-02
   0.116E+03 -.105E+03 -.699E+03   -.145E+03 0.123E+03 0.733E+03   0.285E+02 -.176E+02 -.336E+02   -.670E-03 0.382E-03 0.950E-03
   -.120E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.633E-05 -.603E-04 -.517E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.490E-05 -.298E-04 -.115E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.106E-04 -.306E-04 -.350E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.223E-04 0.596E-04 -.217E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.542E-05 -.351E-04 -.299E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   0.315E-05 -.571E-04 -.349E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.220E-04 -.134E-04 -.375E-05
   -.419E+02 -.147E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.516E-05 0.667E-04 -.125E-03
   -.355E+02 0.357E+02 -.267E+02   0.415E+02 -.384E+02 0.224E+02   -.595E+01 0.263E+01 0.431E+01   -.509E-06 -.530E-04 0.715E-05
   0.446E+02 0.548E+02 -.980E+02   -.504E+02 -.594E+02 0.948E+02   0.580E+01 0.465E+01 0.323E+01   -.186E-04 -.109E-03 0.614E-04
   0.448E+02 -.779E+02 -.146E+03   -.496E+02 0.847E+02 0.146E+03   0.475E+01 -.681E+01 0.451E+00   -.907E-04 -.184E-04 0.142E-03
   -.246E+02 0.752E+02 -.164E+03   0.271E+02 -.830E+02 0.165E+03   -.243E+01 0.779E+01 -.574E+00   0.462E-04 -.429E-04 0.270E-03
   0.329E+02 0.175E+01 -.203E+03   -.369E+02 -.471E+01 0.209E+03   0.405E+01 0.298E+01 -.659E+01   -.322E-05 0.428E-04 0.363E-03
   -.891E+02 0.773E+01 -.165E+03   0.972E+02 -.841E+01 0.167E+03   -.803E+01 0.717E+00 -.200E+01   -.345E-04 0.688E-04 0.147E-03
   -.558E+02 0.203E+02 -.131E+03   0.631E+02 -.239E+02 0.132E+03   -.732E+01 0.363E+01 -.104E+01   -.167E-03 0.798E-04 0.126E-03
   0.319E+02 -.228E+02 -.592E+02   -.333E+02 0.228E+02 0.512E+02   0.125E+01 0.112E+00 0.810E+01   -.778E-04 0.729E-04 0.295E-03
 -----------------------------------------------------------------------------------------------
   -.138E+03 -.224E+02 0.994E+02   -.171E-12 0.959E-13 -.533E-12   0.138E+03 0.224E+02 -.994E+02   -.589E-03 0.718E-03 0.250E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.035433      0.104419      0.033594
      3.64319      1.18663      7.19093        -0.077719     -0.052458     -0.092288
      2.93010      0.85453     14.24380         0.004536     -0.026063      0.005902
      0.98016      3.85214      3.50165        -0.002380     -0.023946     -0.039515
      0.91191      3.70066     10.83196        -0.069484      0.549369     -0.618667
      3.42637      3.59238      5.35134        -0.006059      0.017102     -0.092871
      3.36369      3.35753     12.55616        -0.036606     -0.005238      0.041611
      1.25716      6.12920      8.94385        -0.109758     -0.201203      0.242823
      3.70061      6.06168      7.17946        -0.046990     -0.001822      0.036530
      3.26601      5.74003     14.49845        -0.042784     -0.011841     -0.030347
      1.10768      8.70983      3.42919        -0.002143     -0.007067     -0.050570
      0.86185      8.51466     10.85531         0.461729     -0.362382     -0.023930
      3.50580      8.47334      5.34819        -0.026390     -0.030205     -0.096070
      3.38449      8.15494     12.63634        -0.021979      0.020460      0.018710
      6.08976      1.66641      9.05526         0.031230     -0.047512     -0.241991
      8.47391      0.94253      7.21552         0.069511     -0.039769     -0.128422
      7.94213      1.18834     14.44858        -0.019821     -0.002155      0.011619
      5.81565      3.57445      3.47499         0.049715     -0.007443     -0.024035
      5.84833      4.11701     10.79491        -0.242915      0.871943     -0.186788
      8.25403      3.36542      5.37144         0.012375      0.066474     -0.099511
      8.18153      3.44923     12.55679        -0.005738      0.007374     -0.011899
      6.16166      6.59339      9.01815        -0.053811     -0.089336      0.092073
      8.53625      5.87040      7.14229         0.070289      0.022628      0.014980
      7.99921      6.37218     15.20351        -0.008813     -0.021177     -0.003421
      5.88685      8.45173      3.45303         0.040991      0.001556     -0.011874
      5.75108      8.99104     10.84739         0.398975     -0.656721      0.586394
      8.35242      8.26439      5.29994         0.009466      0.009874     -0.122920
      8.21439      8.34820     12.75241         0.004051     -0.068015      0.026248
      9.42007      3.76253     15.25210        -0.008100      0.022036      0.020132
      5.29509      2.07463     15.15747         0.004905      0.014562     -0.006594
      5.57300      4.97732     16.20712         0.060739      0.020590      0.016715
      0.69799      0.14651      2.41642        -0.012630     -0.017200      0.024508
      0.79461      0.27824     10.26788        -0.083574     -0.046812      0.050166
      2.93808      2.34424      6.28344         0.006616      0.002901      0.042100
      2.89303      1.81011     12.91503        -0.022023      0.027259     -0.013988
      1.50512      2.61629      2.51596         0.002390      0.039148      0.014862
      1.52236      2.69321      9.71735        -0.027492     -0.182226     -0.069672
      4.07524      4.76882      6.27120         0.022302     -0.069338     -0.004400
      3.50923      4.24360     13.92724         0.046694     -0.061698     -0.019066
      4.53334      3.00847      4.30796         0.030882     -0.021794      0.015804
      4.37021      3.65170     11.25589        -0.451358     -0.657067      1.103886
      2.17067      4.24195      4.54961        -0.035958      0.019619      0.024128
      1.94031      3.97172     12.02084         0.035406      0.009207      0.014084
      2.60550      0.68284      8.34240         0.017351     -0.005914     -0.004018
      1.45874      0.68011     14.91976         0.003897     -0.002084      0.019256
      0.13701      1.40821      7.86991        -0.029471      0.021831     -0.008149
      8.72781      2.24990     15.43645         0.027634     -0.013065     -0.005680
      0.49536      5.06854      2.56549        -0.006095     -0.018761      0.027648
      0.69133      5.13438     10.09884        -0.299226      0.172528     -0.494609
      3.00486      7.23003      6.27931        -0.011788      0.049522     -0.004651
      3.76490      6.71338     13.27766        -0.022289      0.001621     -0.055728
      1.61609      7.42942      2.49391         0.004070      0.005792      0.026771
      1.40408      7.58213      9.65039        -0.059247      0.130046     -0.039171
      4.11017      9.66701      6.28089         0.020567     -0.020089      0.031206
      3.66144      9.20885     13.84155        -0.008440      0.023453      0.001259
      4.64460      7.88531      4.34328         0.011413      0.004083      0.037643
      4.28641      8.47814     11.32577         0.183256     -0.062277     -0.026275
      2.27596      9.10900      4.49739        -0.010705      0.024947      0.039823
      1.83192      8.34838     12.16396        -0.009799      0.051114     -0.002732
      2.70045      5.62431      8.39224         0.071531      0.016651     -0.070822
      0.28041      6.25708      7.65577        -0.020406      0.059684     -0.086002
      8.98663      5.21691     15.92745        -0.029232     -0.025553     -0.008397
      5.43753      9.62382      2.44379         0.011190     -0.012461      0.017516
      5.60880      0.78033     10.33861         0.069109     -0.060493      0.261428
      7.96584      1.89758      6.00423        -0.025147      0.020016      0.047744
      7.66039      1.96945     13.03420        -0.001724     -0.003348      0.002468
      6.33914      2.30596      2.53196        -0.011581      0.025398      0.010509
      6.42018      3.16217      9.60558         0.083970     -0.052468      0.209817
      8.56655      4.33340      6.63840        -0.012834     -0.088934     -0.029355
      9.02653      4.17192     13.72112         0.014856     -0.002895     -0.013881
      9.50238      3.20729      4.35038         0.047767     -0.033777      0.007869
      9.22310      3.17975     11.40751         1.104018     -0.322802     -1.757455
      6.98005      3.94776      4.55312        -0.040701      0.011354      0.019175
      6.88460      4.24558     12.04943         0.001344     -0.009221     -0.002211
      7.39455      0.94838      8.42524        -0.095373      0.025899      0.090801
      6.50927      0.93387     15.22158        -0.002250      0.015800     -0.018598
      4.95317      1.81032      7.91203         0.081466      0.016471      0.099828
      3.82557      1.47201     15.48505        -0.005085      0.011025     -0.030106
      5.40081      4.76328      2.47208        -0.006908     -0.004137     -0.004405
      5.72889      5.64051     10.25825        -0.200249      0.057929     -0.330367
      8.05086      6.77733      5.88571        -0.034364      0.039793      0.009805
      8.24947      7.00328     13.69466         0.011106      0.026651     -0.009894
      6.37924      7.16884      2.51406         0.011133      0.018981      0.018337
      6.31915      8.09314      9.62248        -0.010902      0.133623     -0.037192
      8.66875      9.20291      6.59193         0.011598     -0.017669      0.028527
      8.65863      9.54250     13.90086        -0.001934      0.010977     -0.009112
      9.59971      8.13111      4.27945         0.059279     -0.027732      0.025620
      9.12757      8.07245     11.38136        -0.594977      0.532584      1.476488
      7.08244      8.86113      4.48485        -0.049255      0.038180      0.005853
      6.76114      8.82688     12.16151         0.012827      0.007164      0.015075
      7.56425      6.05952      8.42406        -0.028565     -0.005413      0.004291
      6.57588      5.58336     15.06827        -0.024660      0.014236     -0.021417
      5.06937      6.63853      7.82524         0.015906      0.022902     -0.038094
      4.13916      5.70405     15.90637         0.018374      0.026641      0.007198
      5.58745      3.33921     16.12385         0.010187      0.035922     -0.036931
      5.24432      2.51652     13.56409        -0.027584     -0.033617      0.005707
      8.04795      7.53838     16.35043        -0.031108     -0.020169     -0.019177
      1.19947      3.55911     15.76941         0.006623      0.009942      0.004658
      1.77933      6.30169     14.86174        -0.018945     -0.041525     -0.018634
      6.04311      5.36021     17.73088         0.005338      0.003541     -0.036630
      3.74487      6.61752     18.67963        -0.198705      0.128914      0.147347
      1.00570      1.09031      2.51267         0.003391     -0.016348     -0.014511
      1.94674      2.90037      1.69924         0.007591     -0.015639     -0.006673
      0.93543      5.96285      2.56643         0.010633      0.011706     -0.012906
      2.04724      7.67811      1.65985         0.000435     -0.016887      0.000216
      5.77267      0.81621      2.53088         0.002886     -0.015662     -0.028878
      6.71537      2.57148      1.67677         0.000216     -0.012457      0.002005
      5.77530      5.68547      2.53725         0.013376      0.018669     -0.012208
      6.76885      7.42156      1.66092         0.003745     -0.019569      0.002946
      6.00567      2.17695     13.04204         0.004037     -0.012236     -0.039542
      0.77166      0.11958     14.50687         0.018191      0.001811     -0.000189
      7.48373      8.32460     16.26597        -0.011548     -0.041102     -0.030311
      1.46921      2.62011     15.82414         0.023298     -0.026517      0.007190
      1.32398      5.93433     15.64015         0.044279      0.011022      0.067252
      6.98825      5.26333     17.93644        -0.022452      0.037435      0.044881
      4.61267      6.18345     18.78031         0.003976      0.037088      0.017166
      3.61897      6.59281     17.71257        -0.072026      0.031841      0.075556
 -----------------------------------------------------------------------------------
    total drift:                                0.063263      0.087771      0.025591


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1462240725 eV

  energy  without entropy=     -847.1578199219  energy(sigma->0) =     -847.15008936
 


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




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



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   0.502   2.118
    4        0.627   0.982   0.503   2.113
    5        0.625   0.998   0.530   2.153
    6        0.619   0.975   0.509   2.103
    7        0.604   0.924   0.472   2.001
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.970   0.493   2.087
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.112
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.117
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.621   0.953   0.477   2.051
   18        0.629   0.982   0.501   2.112
   19        0.622   0.985   0.518   2.125
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.468   2.030
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.602   0.903   0.442   1.947
   29        0.624   0.960   0.477   2.061
   30        0.628   0.976   0.492   2.096
   31        0.626   0.972   0.492   2.090
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.002   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   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   2.988   0.006   4.228
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.990   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.948   0.006   4.196
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.994   0.007   4.242
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.219
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.976   0.005   4.210
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.951   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.239   2.962   0.006   4.207
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.982   0.007   4.230
   93        1.231   3.007   0.005   4.242
   94        1.238   2.973   0.006   4.218
   95        1.233   2.990   0.005   4.229
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.960   0.011   4.215
   99        1.243   2.962   0.011   4.216
  100        1.240   2.966   0.010   4.216
  101        1.249   2.938   0.015   4.202
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.152   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.151   0.006   0.000   0.158
  116        0.155   0.006   0.000   0.161
  117        0.156   0.006   0.000   0.162
--------------------------------------------------
tot         108.14  239.34   16.13  363.61
 

 total amount of memory used by VASP MPI-rank0   426144. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12078. 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):     1038.273
                            User time (sec):      849.209
                          System time (sec):      189.063
                         Elapsed time (sec):     1039.458
  
                   Maximum memory used (kb):      944228.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       281793
                          Major page faults:            0
                 Voluntary context switches:        22098