iterations/neb0_image01_iter35_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  07:14:07
 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  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.332  0.588  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.348  0.838  0.539-  51 1.62  57 1.63  55 1.63  59 1.64
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.655  0.650-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.567  0.514  0.694-  92 1.63 100 1.63  95 1.64  94 1.65
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.298  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.361  0.435  0.595-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.60   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.068  0.638- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.382  0.688  0.566-  14 1.62  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  26 1.62  14 1.63
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.188  0.861  0.519-  12 1.63  14 1.64
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.917  0.534  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  17 1.64  21 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.926  0.427  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.393  0.152  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.844  0.717  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.68
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.668  0.581  0.646-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.587  0.680-  31 1.65  10 1.66
  95  0.571  0.347  0.689-  30 1.62  31 1.64
  96  0.539  0.261  0.580- 110 0.98  30 1.65
  97  0.827  0.776  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.177  0.642  0.632- 114 0.97  10 1.63
 100  0.610  0.551  0.760- 115 0.97  31 1.63
 101  0.362  0.695  0.799- 117 0.97 116 1.00
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.616  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.767  0.855  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.130  0.609  0.666-  99 0.97
 115  0.706  0.539  0.770- 100 0.97
 116  0.451  0.645  0.801- 101 1.00
 117  0.343  0.696  0.758- 101 0.97
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.129125880  0.127357420  0.385736240
     0.374795030  0.121255970  0.306871980
     0.302230360  0.087508640  0.608457720
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346159640  0.344268620  0.536086800
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.332019430  0.588391510  0.618613070
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347521070  0.837755580  0.539374910
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814601950  0.121128230  0.616719960
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840132000  0.352573400  0.535866280
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817774930  0.654930720  0.649652580
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.843072230  0.855192950  0.544379350
     0.965273280  0.385755210  0.651308010
     0.543244740  0.216189150  0.647590610
     0.566688600  0.514289350  0.693891970
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297805700  0.185575700  0.551737480
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360908360  0.434796430  0.594758520
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200174860  0.407121560  0.513037630
     0.268303470  0.069554680  0.356021960
     0.151870560  0.068121180  0.637749320
     0.014977020  0.143995640  0.335854020
     0.897196650  0.229147800  0.658635930
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.382247780  0.688303640  0.566191520
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377921980  0.945239480  0.591008420
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188450380  0.861217460  0.519372830
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916606360  0.533784350  0.679885280
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.786053100  0.200759650  0.556173890
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.926043650  0.426922180  0.585753830
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707411730  0.434968100  0.514245220
     0.759774050  0.096805540  0.359557990
     0.667560780  0.098850390  0.650270850
     0.509230030  0.185260820  0.337651730
     0.393363120  0.152027680  0.661353010
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.843656670  0.717385020  0.584768080
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887420290  0.977916830  0.593615500
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694471660  0.905244460  0.519002210
     0.777189760  0.621330640  0.359507640
     0.668235660  0.580566830  0.645970980
     0.521155360  0.680751250  0.333947090
     0.417525370  0.587481810  0.679697070
     0.570743110  0.346609690  0.688755640
     0.538928700  0.260936780  0.579514680
     0.826931570  0.775823210  0.697942290
     0.121302840  0.367036660  0.674330550
     0.176861090  0.642241670  0.631837740
     0.610098330  0.550530810  0.759515750
     0.361630110  0.694909870  0.798902870
     0.104125980  0.111370880  0.107182350
     0.200699020  0.297126360  0.072461760
     0.096914180  0.611410040  0.109477310
     0.211012970  0.787436510  0.070780410
     0.593330710  0.083241660  0.107959660
     0.690074170  0.263374670  0.071502630
     0.593601020  0.582943960  0.108231670
     0.695562880  0.761108730  0.070825940
     0.615615150  0.223475550  0.557089190
     0.081580770  0.011232430  0.619728820
     0.766649520  0.854727870  0.694343960
     0.150835280  0.271149290  0.676654960
     0.130465220  0.609391920  0.665925590
     0.706020630  0.538937950  0.769716710
     0.450852950  0.644840840  0.800964420
     0.342812310  0.696012990  0.758184840

  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) 
   0.12912588  0.12735742  0.38573624
   0.37479503  0.12125597  0.30687198
   0.30223036  0.08750864  0.60845772
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34615964  0.34426862  0.53608680
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33201943  0.58839151  0.61861307
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34752107  0.83775558  0.53937491
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81460195  0.12112823  0.61671996
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84013200  0.35257340  0.53586628
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81777493  0.65493072  0.64965258
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84307223  0.85519295  0.54437935
   0.96527328  0.38575521  0.65130801
   0.54324474  0.21618915  0.64759061
   0.56668860  0.51428935  0.69389197
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29780570  0.18557570  0.55173748
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36090836  0.43479643  0.59475852
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20017486  0.40712156  0.51303763
   0.26830347  0.06955468  0.35602196
   0.15187056  0.06812118  0.63774932
   0.01497702  0.14399564  0.33585402
   0.89719665  0.22914780  0.65863593
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38224778  0.68830364  0.56619152
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37792198  0.94523948  0.59100842
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18845038  0.86121746  0.51937283
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91660636  0.53378435  0.67988528
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78605310  0.20075965  0.55617389
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92604365  0.42692218  0.58575383
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70741173  0.43496810  0.51424522
   0.75977405  0.09680554  0.35955799
   0.66756078  0.09885039  0.65027085
   0.50923003  0.18526082  0.33765173
   0.39336312  0.15202768  0.66135301
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84365667  0.71738502  0.58476808
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88742029  0.97791683  0.59361550
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69447166  0.90524446  0.51900221
   0.77718976  0.62133064  0.35950764
   0.66823566  0.58056683  0.64597098
   0.52115536  0.68075125  0.33394709
   0.41752537  0.58748181  0.67969707
   0.57074311  0.34660969  0.68875564
   0.53892870  0.26093678  0.57951468
   0.82693157  0.77582321  0.69794229
   0.12130284  0.36703666  0.67433055
   0.17686109  0.64224167  0.63183774
   0.61009833  0.55053081  0.75951575
   0.36163011  0.69490987  0.79890287
   0.10412598  0.11137088  0.10718235
   0.20069902  0.29712636  0.07246176
   0.09691418  0.61141004  0.10947731
   0.21101297  0.78743651  0.07078041
   0.59333071  0.08324166  0.10795966
   0.69007417  0.26337467  0.07150263
   0.59360102  0.58294396  0.10823167
   0.69556288  0.76110873  0.07082594
   0.61561515  0.22347555  0.55708919
   0.08158077  0.01123243  0.61972882
   0.76664952  0.85472787  0.69434396
   0.15083528  0.27114929  0.67665496
   0.13046522  0.60939192  0.66592559
   0.70602063  0.53893795  0.76971671
   0.45085295  0.64484084  0.80096442
   0.34281231  0.69601299  0.75818484
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94502934  0.85271219 14.25475276
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37309030  3.35466360 12.55927000
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23530357  5.73347516 14.49266905
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38635651  8.16335845 12.63630279
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93774207  1.18031223 14.44831787
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18651505  3.43558803 12.55410373
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96866061  6.38185451 15.21985276
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21516559  8.33327377 12.75354521
   9.40593173  3.75892221 15.25863564
   5.29355058  2.10661626 15.17154558
   5.52199506  5.01140000 16.25627903
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90191404  1.80830901 12.92592913
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51680655  4.23679555 13.93381228
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95056789  3.96712276 12.01928142
   2.61443487  0.67776306  8.34076855
   1.47987534  0.66379458 14.94098699
   0.14594088  1.40313959  7.86828051
   8.74257126  2.23288949 15.43031180
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.72474469  6.70705093 13.26455375
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68259271  9.21071597 13.84595614
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83632081  8.39197852 12.16770046
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93170569  5.20136552 15.92813478
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65955294  1.95626627 13.02986392
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02366566  4.16006634 13.72285329
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89324627  4.23846836 12.04757246
   7.40348147  0.94330416  8.42360953
   6.50492586  0.96322983 15.23433739
   4.96210037  1.80524071  7.91039668
   3.83305612  1.48140636 15.49396669
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.22086056  6.99042920 13.69975945
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64730728  9.52913452 13.90703398
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76715409  8.82099170 12.15901770
   7.57318572  6.05444458  8.42242995
   6.51150211  5.65722897 15.13360141
   5.07830460  6.63345802  7.82360556
   4.06850081  5.72461075 15.92372545
   5.56150350  3.37747573 16.13594673
   5.25149371  2.54265148 13.57668448
   8.05788584  7.55986962 16.35116863
   1.18201369  3.57652267 15.79800034
   1.72339106  6.25820835 14.80249238
   5.94499336  5.36454838 17.79369195
   3.52383951  6.77142414 18.71644079
   1.01463687  1.08523349  2.51103380
   1.95567547  2.89529433  1.69761093
   0.94436278  5.95777508  2.56479939
   2.05617790  7.67303333  1.65822080
   5.78160430  0.81113337  2.52924437
   6.72430354  2.56640706  1.67514073
   5.78423829  5.68039249  2.53561693
   6.77778728  7.41648702  1.65928746
   5.99875102  2.17761727 13.05130727
   0.79494913  0.10945239 14.51880848
   7.47047825  8.32874188 16.26686810
   1.46978724  2.64216545 15.85245587
   1.27129485  5.93810987 15.60109163
   6.87969095  5.25158384 18.03267677
   4.39325542  6.28353549 18.76473812
   3.34047285  6.78217330 17.76251181
 


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


 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   426146. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12080. 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         1351 (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) : 0.4231156E+04  (-0.2386318E+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  =     45852.09646448
  -Hartree energ DENC   =    -75957.98492832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77597352
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00931747
  eigenvalues    EBANDS =     -1935.78205802
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.15605060 eV

  energy without entropy =     4231.16536807  energy(sigma->0) =     4231.15915642


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4661898E+04  (-0.4558797E+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  =     45852.09646448
  -Hartree energ DENC   =    -75957.98492832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77597352
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01670161
  eigenvalues    EBANDS =     -6597.70571438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.74158668 eV

  energy without entropy =     -430.75828829  energy(sigma->0) =     -430.74715388


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5127293E+03  (-0.5105222E+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  =     45852.09646448
  -Hartree energ DENC   =    -75957.98492832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77597352
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01170618
  eigenvalues    EBANDS =     -7110.42997080
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.47083854 eV

  energy without entropy =     -943.48254472  energy(sigma->0) =     -943.47474060


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1221802E+02  (-0.1217317E+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  =     45852.09646448
  -Hartree energ DENC   =    -75957.98492832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77597352
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01168368
  eigenvalues    EBANDS =     -7122.64796519
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.68885542 eV

  energy without entropy =     -955.70053910  energy(sigma->0) =     -955.69274998


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3957234E+00  (-0.3951947E+00)
 number of electron     559.9999840 magnetization 
 augmentation part       51.8858863 magnetization 

 Broyden mixing:
  rms(total) = 0.81250E+01    rms(broyden)= 0.81194E+01
  rms(prec ) = 0.84366E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -75957.98492832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77597352
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01167989
  eigenvalues    EBANDS =     -7123.04368483
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.08457886 eV

  energy without entropy =     -956.09625874  energy(sigma->0) =     -956.08847215


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080673E+03  (-0.4711239E+02)
 number of electron     559.9999872 magnetization 
 augmentation part       42.2411711 magnetization 

 Broyden mixing:
  rms(total) = 0.37632E+01    rms(broyden)= 0.37609E+01
  rms(prec ) = 0.37959E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1345
  1.1345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77263.38659893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.75262415
  PAW double counting   =     45915.86225250   -45519.22988288
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5769.84094193
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.01731582 eV

  energy without entropy =     -848.02891164  energy(sigma->0) =     -848.02118110


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4647161E+00  (-0.1438589E+01)
 number of electron     559.9999874 magnetization 
 augmentation part       41.5626610 magnetization 

 Broyden mixing:
  rms(total) = 0.14619E+01    rms(broyden)= 0.14617E+01
  rms(prec ) = 0.14900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2792
  1.2792  1.2792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77471.66303330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.89867177
  PAW double counting   =     65574.80483056   -65177.83926175
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5572.57903830
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.55259971 eV

  energy without entropy =     -847.56419554  energy(sigma->0) =     -847.55646499


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3376499E+00  (-0.9598889E-01)
 number of electron     559.9999873 magnetization 
 augmentation part       41.7761946 magnetization 

 Broyden mixing:
  rms(total) = 0.59278E+00    rms(broyden)= 0.59276E+00
  rms(prec ) = 0.61007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5577
  1.0863  1.0863  2.5006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77568.97432891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.87768650
  PAW double counting   =     75629.16066442   -75232.24880286
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5478.85540025
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21494979 eV

  energy without entropy =     -847.22654563  energy(sigma->0) =     -847.21881507


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) : 0.4585364E-01  (-0.4133771E-01)
 number of electron     559.9999873 magnetization 
 augmentation part       41.7012330 magnetization 

 Broyden mixing:
  rms(total) = 0.85744E-01    rms(broyden)= 0.85699E-01
  rms(prec ) = 0.96326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4982
  2.5226  1.0363  1.0363  1.3978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77693.25854255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.78631855
  PAW double counting   =     83469.47833680   -83073.14103381
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5359.85940645
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16909615 eV

  energy without entropy =     -847.18069199  energy(sigma->0) =     -847.17296143


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6461649E-02  (-0.7003738E-02)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6590267 magnetization 

 Broyden mixing:
  rms(total) = 0.59271E-01    rms(broyden)= 0.59243E-01
  rms(prec ) = 0.67544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3837
  2.5546  1.6555  1.0255  1.0255  0.6576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77716.37091531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33858630
  PAW double counting   =     83041.81911033   -82645.44489863
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5337.34267181
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17555780 eV

  energy without entropy =     -847.18715364  energy(sigma->0) =     -847.17942308


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2022466E-03  (-0.6458765E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6718895 magnetization 

 Broyden mixing:
  rms(total) = 0.33362E-01    rms(broyden)= 0.33359E-01
  rms(prec ) = 0.42287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4769
  2.5044  2.2617  1.0274  1.0274  1.0202  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77727.22549686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44470886
  PAW double counting   =     82825.84523762   -82429.38960368
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5326.67543281
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17535556 eV

  energy without entropy =     -847.18695140  energy(sigma->0) =     -847.17922084


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1330053E-02  (-0.7004128E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6725974 magnetization 

 Broyden mixing:
  rms(total) = 0.11653E-01    rms(broyden)= 0.11641E-01
  rms(prec ) = 0.20788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5079
  2.9678  2.5209  1.1498  1.1498  0.9062  0.9306  0.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77744.40904589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58624841
  PAW double counting   =     82502.01506103   -82105.49133175
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5309.70284873
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17668561 eV

  energy without entropy =     -847.18828145  energy(sigma->0) =     -847.18055089


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3376184E-02  (-0.4474403E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6775216 magnetization 

 Broyden mixing:
  rms(total) = 0.13434E-01    rms(broyden)= 0.13428E-01
  rms(prec ) = 0.17538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5055
  3.1386  2.5412  1.1471  1.1471  1.1505  1.1505  0.8844  0.8844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77757.15457119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65848236
  PAW double counting   =     82405.62377949   -82009.05252087
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5297.08046290
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18006179 eV

  energy without entropy =     -847.19165763  energy(sigma->0) =     -847.18392707


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3943808E-02  (-0.2819755E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6767779 magnetization 

 Broyden mixing:
  rms(total) = 0.93828E-02    rms(broyden)= 0.93744E-02
  rms(prec ) = 0.12249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6063
  3.4910  2.4381  2.2406  1.1580  1.1580  0.8937  1.0304  1.0234  1.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77764.35256295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68413245
  PAW double counting   =     82455.03894252   -82058.46845347
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5289.91129547
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18400560 eV

  energy without entropy =     -847.19560144  energy(sigma->0) =     -847.18787088


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4954767E-02  (-0.1309467E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6746245 magnetization 

 Broyden mixing:
  rms(total) = 0.39046E-02    rms(broyden)= 0.38983E-02
  rms(prec ) = 0.55614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7202
  4.8643  2.7745  2.4848  1.0838  1.0838  1.0872  1.0872  0.9300  0.9300  0.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77773.09020823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71892341
  PAW double counting   =     82556.53244626   -82159.97065785
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5281.20469527
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18896037 eV

  energy without entropy =     -847.20055621  energy(sigma->0) =     -847.19282565


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2123799E-02  (-0.3838140E-04)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6734891 magnetization 

 Broyden mixing:
  rms(total) = 0.37693E-02    rms(broyden)= 0.37681E-02
  rms(prec ) = 0.44185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7178
  5.3455  2.8295  2.4710  1.0293  1.0293  1.2206  1.0293  1.0293  1.1150  0.9440
  0.8536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77777.04804512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72260427
  PAW double counting   =     82569.00991814   -82172.45157995
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.24921282
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19108417 eV

  energy without entropy =     -847.20268001  energy(sigma->0) =     -847.19494945


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1024668E-02  (-0.2305706E-04)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6737615 magnetization 

 Broyden mixing:
  rms(total) = 0.26553E-02    rms(broyden)= 0.26534E-02
  rms(prec ) = 0.31148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7230
  5.6547  2.8320  2.4605  1.3300  1.3300  1.2326  1.0586  1.0586  0.8689  0.8689
  0.9908  0.9908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77778.07766608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71726231
  PAW double counting   =     82553.79618951   -82157.23825049
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.21487541
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19210883 eV

  energy without entropy =     -847.20370468  energy(sigma->0) =     -847.19597411


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




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



 eigenvalue-minimisations  :  2454
 total energy-change (2. order) :-0.7023501E-03  (-0.2950866E-05)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6739915 magnetization 

 Broyden mixing:
  rms(total) = 0.13919E-02    rms(broyden)= 0.13916E-02
  rms(prec ) = 0.17646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8731
  6.8938  3.2554  2.5142  2.5142  1.1722  1.1722  1.0529  1.0529  0.9666  0.9666
  0.8644  0.9626  0.9626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77778.74966436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71463641
  PAW double counting   =     82543.68545631   -82147.12842156
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.54004930
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19281118 eV

  energy without entropy =     -847.20440703  energy(sigma->0) =     -847.19667647


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5810326E-03  (-0.4297530E-05)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6742668 magnetization 

 Broyden mixing:
  rms(total) = 0.75239E-03    rms(broyden)= 0.75162E-03
  rms(prec ) = 0.89199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8544
  7.1090  3.3911  2.5878  2.4942  1.2381  1.2381  0.9817  0.9817  1.0236  1.0236
  0.8648  0.8648  1.0814  1.0814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77779.48817320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71209529
  PAW double counting   =     82535.67720942   -82139.12102886
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.79872619
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19339222 eV

  energy without entropy =     -847.20498806  energy(sigma->0) =     -847.19725750


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.8546194E-04  (-0.3203505E-05)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6740511 magnetization 

 Broyden mixing:
  rms(total) = 0.68043E-03    rms(broyden)= 0.67927E-03
  rms(prec ) = 0.76080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8065
  7.3128  3.5001  2.7860  2.4815  1.2510  1.2510  0.9774  0.9774  1.1211  1.1211
  0.9356  0.9356  0.9215  0.8496  0.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77779.60812562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71445736
  PAW double counting   =     82537.64489559   -82141.08827442
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.68166190
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19347768 eV

  energy without entropy =     -847.20507352  energy(sigma->0) =     -847.19734296


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3627598E-04  (-0.3054141E-06)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6741767 magnetization 

 Broyden mixing:
  rms(total) = 0.57587E-03    rms(broyden)= 0.57583E-03
  rms(prec ) = 0.62836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8160
  7.4176  3.7228  2.7971  2.4460  1.5886  1.2289  1.2289  1.0512  1.0512  0.8642
  0.8932  0.8932  0.9478  0.9478  0.9889  0.9889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77779.65185048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71432369
  PAW double counting   =     82536.97661932   -82140.41901358
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.63882422
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19351395 eV

  energy without entropy =     -847.20510980  energy(sigma->0) =     -847.19737924


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2309862E-04  (-0.2303838E-06)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6742210 magnetization 

 Broyden mixing:
  rms(total) = 0.25360E-03    rms(broyden)= 0.25347E-03
  rms(prec ) = 0.29218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8956
  7.7990  4.6640  2.9155  2.5000  2.2042  1.2306  1.2306  0.9776  0.9776  0.9788
  0.9788  1.0132  1.0132  1.0232  1.0232  0.8480  0.8480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77779.69838419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71483195
  PAW double counting   =     82539.29610142   -82142.73793181
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.59338574
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19353705 eV

  energy without entropy =     -847.20513290  energy(sigma->0) =     -847.19740233


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.9683172E-05  (-0.1595841E-06)
 number of electron     559.9999874 magnetization 
 augmentation part       41.6742210 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45852.09646448
  -Hartree energ DENC   =    -77779.76308700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71566869
  PAW double counting   =     82539.84580957   -82143.28739212
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.52977719
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19354674 eV

  energy without entropy =     -847.20514258  energy(sigma->0) =     -847.19741202


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




 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 -90.3018       2 -90.2949       3 -90.2329       4 -89.9470       5 -90.0556
       6 -90.2150       7 -90.4132       8 -90.1729       9 -90.2354      10 -90.1848
      11 -89.9178      12 -90.4333      13 -90.2018      14 -90.3661      15 -90.4542
      16 -90.2761      17 -91.1924      18 -89.9636      19 -90.3959      20 -90.1866
      21 -90.4742      22 -90.2383      23 -90.1663      24 -90.6691      25 -89.9409
      26 -90.5811      27 -90.1799      28 -91.2027      29 -90.7892      30 -90.6987
      31 -90.5312      32 -75.4325      33 -76.3083      34 -76.1459      35 -75.9902
      36 -76.4481      37 -76.1153      38 -76.1375      39 -75.9251      40 -76.0557
      41 -76.2320      42 -76.0632      43 -75.6972      44 -76.1904      45 -76.3061
      46 -76.1909      47 -76.7511      48 -75.4621      49 -75.9616      50 -76.0965
      51 -76.1819      52 -76.4123      53 -76.2028      54 -76.1539      55 -76.2043
      56 -76.0424      57 -76.3404      58 -76.0421      59 -76.3536      60 -76.1124
      61 -76.0650      62 -76.5280      63 -75.4648      64 -76.5133      65 -76.1282
      66 -76.9410      67 -76.5039      68 -76.4280      69 -76.1111      70 -76.5995
      71 -76.0656      72 -76.3693      73 -76.0508      74 -76.5478      75 -76.2696
      76 -76.7880      77 -76.2864      78 -76.3932      79 -75.4922      80 -76.1080
      81 -76.0824      82 -76.5340      83 -76.4848      84 -76.2415      85 -76.1543
      86 -76.9513      87 -76.0405      88 -76.5365      89 -76.0324      90 -76.4935
      91 -76.1740      92 -76.3190      93 -76.1839      94 -76.2599      95 -76.6384
      96 -76.5956      97 -76.3091      98 -76.3950      99 -76.0338     100 -76.5278
     101 -74.7016     102 -38.9203     103 -40.6574     104 -38.9558     105 -40.6053
     106 -38.9383     107 -40.7101     108 -38.9675     109 -40.6875     110 -40.4977
     111 -40.3198     112 -40.5782     113 -40.2818     114 -40.1809     115 -40.7723
     116 -38.3857     117 -38.7715
 
 
 
 E-fermi :  -1.2031     XC(G=0):  -6.1510     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4499      2.00000
      2     -21.8766      2.00000
      3     -21.8655      2.00000
      4     -21.7458      2.00000
      5     -21.6419      2.00000
      6     -21.6124      2.00000
      7     -21.5591      2.00000
      8     -21.4748      2.00000
      9     -21.4579      2.00000
     10     -21.4061      2.00000
     11     -21.3839      2.00000
     12     -21.3576      2.00000
     13     -21.3005      2.00000
     14     -21.2365      2.00000
     15     -21.1265      2.00000
     16     -21.1045      2.00000
     17     -21.1001      2.00000
     18     -21.0780      2.00000
     19     -21.0503      2.00000
     20     -21.0136      2.00000
     21     -20.9527      2.00000
     22     -20.8845      2.00000
     23     -20.8727      2.00000
     24     -20.7832      2.00000
     25     -20.7738      2.00000
     26     -20.7438      2.00000
     27     -20.6378      2.00000
     28     -20.5719      2.00000
     29     -20.5440      2.00000
     30     -20.5052      2.00000
     31     -20.4923      2.00000
     32     -20.4140      2.00000
     33     -20.3960      2.00000
     34     -20.3645      2.00000
     35     -20.3382      2.00000
     36     -20.3272      2.00000
     37     -20.3042      2.00000
     38     -20.2572      2.00000
     39     -20.1825      2.00000
     40     -20.1605      2.00000
     41     -20.1462      2.00000
     42     -20.1310      2.00000
     43     -20.1212      2.00000
     44     -20.0686      2.00000
     45     -20.0569      2.00000
     46     -20.0202      2.00000
     47     -19.9973      2.00000
     48     -19.9719      2.00000
     49     -19.9543      2.00000
     50     -19.9379      2.00000
     51     -19.9168      2.00000
     52     -19.8991      2.00000
     53     -19.8809      2.00000
     54     -19.8523      2.00000
     55     -19.8447      2.00000
     56     -19.8088      2.00000
     57     -19.8021      2.00000
     58     -19.7757      2.00000
     59     -19.7592      2.00000
     60     -19.7320      2.00000
     61     -19.7235      2.00000
     62     -19.6906      2.00000
     63     -19.6766      2.00000
     64     -19.6670      2.00000
     65     -19.6538      2.00000
     66     -19.6480      2.00000
     67     -19.5725      2.00000
     68     -19.5407      2.00000
     69     -19.4904      2.00000
     70     -19.2919      2.00000
     71     -11.7152      2.00000
     72     -11.2933      2.00000
     73     -11.1708      2.00000
     74     -10.9827      2.00000
     75     -10.9358      2.00000
     76     -10.9061      2.00000
     77     -10.8828      2.00000
     78     -10.7745      2.00000
     79     -10.7664      2.00000
     80     -10.7322      2.00000
     81     -10.4977      2.00000
     82     -10.1066      2.00000
     83     -10.0027      2.00000
     84      -9.9823      2.00000
     85      -9.9677      2.00000
     86      -9.9465      2.00000
     87      -9.9322      2.00000
     88      -9.8689      2.00000
     89      -9.8576      2.00000
     90      -9.7222      2.00000
     91      -9.6505      2.00000
     92      -9.5453      2.00000
     93      -9.1534      2.00000
     94      -9.0754      2.00000
     95      -8.9702      2.00000
     96      -8.9348      2.00000
     97      -8.8607      2.00000
     98      -8.8382      2.00000
     99      -8.8153      2.00000
    100      -8.7487      2.00000
    101      -8.7261      2.00000
    102      -8.6541      2.00000
    103      -8.5933      2.00000
    104      -8.5148      2.00000
    105      -8.4710      2.00000
    106      -8.3905      2.00000
    107      -8.3036      2.00000
    108      -8.2316      2.00000
    109      -8.1637      2.00000
    110      -8.1235      2.00000
    111      -8.1136      2.00000
    112      -8.0363      2.00000
    113      -8.0191      2.00000
    114      -7.9908      2.00000
    115      -7.9763      2.00000
    116      -7.9598      2.00000
    117      -7.9404      2.00000
    118      -7.9181      2.00000
    119      -7.8870      2.00000
    120      -7.8806      2.00000
    121      -7.8667      2.00000
    122      -7.8345      2.00000
    123      -7.8085      2.00000
    124      -7.7759      2.00000
    125      -7.7247      2.00000
    126      -7.6903      2.00000
    127      -7.6734      2.00000
    128      -7.6280      2.00000
    129      -7.5971      2.00000
    130      -7.5431      2.00000
    131      -7.5241      2.00000
    132      -7.4777      2.00000
    133      -7.4683      2.00000
    134      -7.4198      2.00000
    135      -7.4056      2.00000
    136      -7.3596      2.00000
    137      -7.2734      2.00000
    138      -7.2414      2.00000
    139      -7.1639      2.00000
    140      -7.1136      2.00000
    141      -6.9474      2.00000
    142      -6.6709      2.00000
    143      -6.2430      2.00000
    144      -6.0247      2.00000
    145      -5.9701      2.00000
    146      -5.8103      2.00000
    147      -5.7477      2.00000
    148      -5.7427      2.00000
    149      -5.6843      2.00000
    150      -5.6645      2.00000
    151      -5.6175      2.00000
    152      -5.6121      2.00000
    153      -5.5579      2.00000
    154      -5.5198      2.00000
    155      -5.4972      2.00000
    156      -5.4648      2.00000
    157      -5.4460      2.00000
    158      -5.4364      2.00000
    159      -5.3942      2.00000
    160      -5.3870      2.00000
    161      -5.3735      2.00000
    162      -5.3566      2.00000
    163      -5.3486      2.00000
    164      -5.3080      2.00000
    165      -5.2376      2.00000
    166      -5.2362      2.00000
    167      -5.2049      2.00000
    168      -5.1694      2.00000
    169      -5.0975      2.00000
    170      -5.0627      2.00000
    171      -5.0476      2.00000
    172      -5.0309      2.00000
    173      -5.0120      2.00000
    174      -4.9913      2.00000
    175      -4.9790      2.00000
    176      -4.9410      2.00000
    177      -4.9138      2.00000
    178      -4.8978      2.00000
    179      -4.8629      2.00000
    180      -4.8509      2.00000
    181      -4.8369      2.00000
    182      -4.8231      2.00000
    183      -4.8048      2.00000
    184      -4.7929      2.00000
    185      -4.7345      2.00000
    186      -4.7148      2.00000
    187      -4.7004      2.00000
    188      -4.6928      2.00000
    189      -4.6804      2.00000
    190      -4.6760      2.00000
    191      -4.6312      2.00000
    192      -4.6047      2.00000
    193      -4.5789      2.00000
    194      -4.5733      2.00000
    195      -4.5327      2.00000
    196      -4.5064      2.00000
    197      -4.4956      2.00000
    198      -4.4568      2.00000
    199      -4.4378      2.00000
    200      -4.4272      2.00000
    201      -4.3914      2.00000
    202      -4.3774      2.00000
    203      -4.3523      2.00000
    204      -4.3283      2.00000
    205      -4.3145      2.00000
    206      -4.2889      2.00000
    207      -4.2766      2.00000
    208      -4.2473      2.00000
    209      -4.2381      2.00000
    210      -4.2099      2.00000
    211      -4.1834      2.00000
    212      -4.1550      2.00000
    213      -4.1334      2.00000
    214      -4.1015      2.00000
    215      -4.0742      2.00000
    216      -4.0446      2.00000
    217      -4.0165      2.00000
    218      -3.9719      2.00000
    219      -3.9643      2.00000
    220      -3.9362      2.00000
    221      -3.9084      2.00000
    222      -3.8994      2.00000
    223      -3.8584      2.00000
    224      -3.8519      2.00000
    225      -3.8390      2.00000
    226      -3.8150      2.00000
    227      -3.7975      2.00000
    228      -3.7747      2.00000
    229      -3.7387      2.00000
    230      -3.7275      2.00000
    231      -3.7062      2.00000
    232      -3.6930      2.00000
    233      -3.6631      2.00000
    234      -3.6462      2.00000
    235      -3.6065      2.00000
    236      -3.5989      2.00000
    237      -3.5633      2.00000
    238      -3.5546      2.00000
    239      -3.5327      2.00000
    240      -3.4936      2.00000
    241      -3.4717      2.00000
    242      -3.4546      2.00000
    243      -3.4356      2.00000
    244      -3.4157      2.00000
    245      -3.3876      2.00000
    246      -3.3799      2.00000
    247      -3.3448      2.00000
    248      -3.3369      2.00000
    249      -3.3097      2.00000
    250      -3.2913      2.00000
    251      -3.2544      2.00000
    252      -3.2414      2.00000
    253      -3.2322      2.00000
    254      -3.2122      2.00000
    255      -3.1961      2.00000
    256      -3.1668      2.00000
    257      -3.1488      2.00000
    258      -3.1294      2.00000
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    260      -3.0770      2.00000
    261      -3.0732      2.00000
    262      -3.0509      2.00000
    263      -3.0252      2.00000
    264      -3.0029      2.00000
    265      -2.9898      2.00000
    266      -2.9756      2.00000
    267      -2.9626      2.00000
    268      -2.9402      2.00000
    269      -2.8641      2.00000
    270      -2.8374      2.00000
    271      -2.8014      2.00000
    272      -2.7379      2.00000
    273      -2.7081      2.00000
    274      -2.6856      2.00000
    275      -2.6510      2.00000
    276      -2.5558      2.00000
    277      -2.4967      2.00000
    278      -2.4476      2.00000
    279      -2.4192      2.00000
    280      -1.3715      1.99993
    281       2.5454     -0.00000
    282       3.1386     -0.00000
    283       3.6224     -0.00000
    284       4.0083     -0.00000
    285       4.3707      0.00000
    286       4.4664      0.00000
    287       4.4966      0.00000
    288       4.5644      0.00000
    289       4.6096      0.00000
    290       4.8069      0.00000
    291       4.8395      0.00000
    292       5.0938      0.00000
    293       5.1636      0.00000
    294       5.1960      0.00000
    295       5.2410      0.00000
    296       5.2945      0.00000
    297       5.3653      0.00000
    298       5.3775      0.00000
    299       5.4492      0.00000
    300       5.4848      0.00000
    301       5.5915      0.00000
    302       5.6395      0.00000
    303       5.7105      0.00000
    304       5.7172      0.00000
    305       5.8508      0.00000
    306       5.9071      0.00000
    307       5.9863      0.00000
    308       6.0285      0.00000
    309       6.0829      0.00000
    310       6.1113      0.00000
    311       6.1929      0.00000
    312       6.2251      0.00000
    313       6.2497      0.00000
    314       6.2616      0.00000
    315       6.3415      0.00000
    316       6.3544      0.00000
    317       6.3678      0.00000
    318       6.4151      0.00000
    319       6.4559      0.00000
    320       6.5198      0.00000
    321       6.5493      0.00000
    322       6.5611      0.00000
    323       6.5706      0.00000
    324       6.5946      0.00000
    325       6.6359      0.00000
    326       6.6542      0.00000
    327       6.6654      0.00000
    328       6.7531      0.00000
    329       6.7646      0.00000
    330       6.8067      0.00000
    331       6.8264      0.00000
    332       6.8475      0.00000
    333       6.8579      0.00000
    334       6.8801      0.00000
    335       6.8835      0.00000
    336       6.9224      0.00000
    337       6.9965      0.00000
    338       7.0040      0.00000
    339       7.0475      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4331      2.00000
      2     -21.9499      2.00000
      3     -21.7992      2.00000
      4     -21.7150      2.00000
      5     -21.6896      2.00000
      6     -21.5911      2.00000
      7     -21.5477      2.00000
      8     -21.5072      2.00000
      9     -21.4235      2.00000
     10     -21.3771      2.00000
     11     -21.3489      2.00000
     12     -21.3138      2.00000
     13     -21.2943      2.00000
     14     -21.2863      2.00000
     15     -21.2564      2.00000
     16     -21.2291      2.00000
     17     -21.2014      2.00000
     18     -21.1676      2.00000
     19     -20.9993      2.00000
     20     -20.9587      2.00000
     21     -20.8530      2.00000
     22     -20.8238      2.00000
     23     -20.8210      2.00000
     24     -20.7788      2.00000
     25     -20.7012      2.00000
     26     -20.6740      2.00000
     27     -20.6407      2.00000
     28     -20.5981      2.00000
     29     -20.5811      2.00000
     30     -20.5525      2.00000
     31     -20.4707      2.00000
     32     -20.4375      2.00000
     33     -20.4095      2.00000
     34     -20.3564      2.00000
     35     -20.3104      2.00000
     36     -20.2957      2.00000
     37     -20.2399      2.00000
     38     -20.2325      2.00000
     39     -20.2051      2.00000
     40     -20.1967      2.00000
     41     -20.1484      2.00000
     42     -20.1180      2.00000
     43     -20.0920      2.00000
     44     -20.0639      2.00000
     45     -20.0261      2.00000
     46     -20.0124      2.00000
     47     -20.0013      2.00000
     48     -19.9819      2.00000
     49     -19.9677      2.00000
     50     -19.9588      2.00000
     51     -19.9186      2.00000
     52     -19.9119      2.00000
     53     -19.8819      2.00000
     54     -19.8691      2.00000
     55     -19.8455      2.00000
     56     -19.8166      2.00000
     57     -19.8089      2.00000
     58     -19.7688      2.00000
     59     -19.7550      2.00000
     60     -19.7439      2.00000
     61     -19.7307      2.00000
     62     -19.7220      2.00000
     63     -19.7196      2.00000
     64     -19.6676      2.00000
     65     -19.6645      2.00000
     66     -19.6432      2.00000
     67     -19.5635      2.00000
     68     -19.5393      2.00000
     69     -19.4901      2.00000
     70     -19.2920      2.00000
     71     -11.5044      2.00000
     72     -11.3781      2.00000
     73     -11.2156      2.00000
     74     -11.0788      2.00000
     75     -10.9823      2.00000
     76     -10.9142      2.00000
     77     -10.6976      2.00000
     78     -10.6501      2.00000
     79     -10.5931      2.00000
     80     -10.5750      2.00000
     81     -10.5628      2.00000
     82     -10.5092      2.00000
     83     -10.4255      2.00000
     84     -10.3503      2.00000
     85     -10.0282      2.00000
     86      -9.9546      2.00000
     87      -9.8710      2.00000
     88      -9.7705      2.00000
     89      -9.6560      2.00000
     90      -9.3299      2.00000
     91      -9.2644      2.00000
     92      -9.2160      2.00000
     93      -9.1836      2.00000
     94      -9.1603      2.00000
     95      -9.1529      2.00000
     96      -9.1104      2.00000
     97      -9.0733      2.00000
     98      -8.9437      2.00000
     99      -8.8319      2.00000
    100      -8.7780      2.00000
    101      -8.7349      2.00000
    102      -8.6702      2.00000
    103      -8.6119      2.00000
    104      -8.5383      2.00000
    105      -8.4694      2.00000
    106      -8.3536      2.00000
    107      -8.2450      2.00000
    108      -8.2317      2.00000
    109      -8.1479      2.00000
    110      -8.1066      2.00000
    111      -8.0838      2.00000
    112      -8.0294      2.00000
    113      -8.0240      2.00000
    114      -8.0160      2.00000
    115      -7.9887      2.00000
    116      -7.9513      2.00000
    117      -7.9143      2.00000
    118      -7.9087      2.00000
    119      -7.8730      2.00000
    120      -7.8595      2.00000
    121      -7.8252      2.00000
    122      -7.8015      2.00000
    123      -7.7722      2.00000
    124      -7.7396      2.00000
    125      -7.7269      2.00000
    126      -7.7093      2.00000
    127      -7.6930      2.00000
    128      -7.6559      2.00000
    129      -7.6315      2.00000
    130      -7.5597      2.00000
    131      -7.5582      2.00000
    132      -7.5009      2.00000
    133      -7.4548      2.00000
    134      -7.4277      2.00000
    135      -7.4090      2.00000
    136      -7.4050      2.00000
    137      -7.3291      2.00000
    138      -7.2166      2.00000
    139      -7.1290      2.00000
    140      -7.1143      2.00000
    141      -6.9339      2.00000
    142      -6.7099      2.00000
    143      -6.1719      2.00000
    144      -6.0476      2.00000
    145      -5.9481      2.00000
    146      -5.8325      2.00000
    147      -5.7659      2.00000
    148      -5.7227      2.00000
    149      -5.6971      2.00000
    150      -5.6708      2.00000
    151      -5.6495      2.00000
    152      -5.6108      2.00000
    153      -5.5543      2.00000
    154      -5.5342      2.00000
    155      -5.5054      2.00000
    156      -5.4613      2.00000
    157      -5.4291      2.00000
    158      -5.3794      2.00000
    159      -5.3503      2.00000
    160      -5.3445      2.00000
    161      -5.3263      2.00000
    162      -5.3163      2.00000
    163      -5.2866      2.00000
    164      -5.2450      2.00000
    165      -5.2388      2.00000
    166      -5.2067      2.00000
    167      -5.1850      2.00000
    168      -5.1707      2.00000
    169      -5.1309      2.00000
    170      -5.1182      2.00000
    171      -5.1100      2.00000
    172      -5.0655      2.00000
    173      -5.0564      2.00000
    174      -5.0324      2.00000
    175      -5.0059      2.00000
    176      -4.9906      2.00000
    177      -4.9777      2.00000
    178      -4.9475      2.00000
    179      -4.9165      2.00000
    180      -4.8697      2.00000
    181      -4.8494      2.00000
    182      -4.8341      2.00000
    183      -4.8097      2.00000
    184      -4.7601      2.00000
    185      -4.7507      2.00000
    186      -4.7327      2.00000
    187      -4.6818      2.00000
    188      -4.6738      2.00000
    189      -4.6454      2.00000
    190      -4.6214      2.00000
    191      -4.6008      2.00000
    192      -4.5761      2.00000
    193      -4.5320      2.00000
    194      -4.5172      2.00000
    195      -4.5060      2.00000
    196      -4.4929      2.00000
    197      -4.4711      2.00000
    198      -4.4629      2.00000
    199      -4.4388      2.00000
    200      -4.4223      2.00000
    201      -4.3860      2.00000
    202      -4.3590      2.00000
    203      -4.3480      2.00000
    204      -4.3321      2.00000
    205      -4.2942      2.00000
    206      -4.2837      2.00000
    207      -4.2581      2.00000
    208      -4.2268      2.00000
    209      -4.2228      2.00000
    210      -4.2066      2.00000
    211      -4.1599      2.00000
    212      -4.1420      2.00000
    213      -4.1226      2.00000
    214      -4.1078      2.00000
    215      -4.0787      2.00000
    216      -4.0687      2.00000
    217      -4.0556      2.00000
    218      -4.0509      2.00000
    219      -3.9641      2.00000
    220      -3.9455      2.00000
    221      -3.9083      2.00000
    222      -3.8702      2.00000
    223      -3.8584      2.00000
    224      -3.8538      2.00000
    225      -3.8346      2.00000
    226      -3.8223      2.00000
    227      -3.8127      2.00000
    228      -3.8073      2.00000
    229      -3.7739      2.00000
    230      -3.7338      2.00000
    231      -3.7290      2.00000
    232      -3.7084      2.00000
    233      -3.6702      2.00000
    234      -3.6622      2.00000
    235      -3.6481      2.00000
    236      -3.6167      2.00000
    237      -3.5968      2.00000
    238      -3.5638      2.00000
    239      -3.5372      2.00000
    240      -3.5201      2.00000
    241      -3.4886      2.00000
    242      -3.4518      2.00000
    243      -3.4281      2.00000
    244      -3.3811      2.00000
    245      -3.3608      2.00000
    246      -3.3457      2.00000
    247      -3.3404      2.00000
    248      -3.3223      2.00000
    249      -3.2933      2.00000
    250      -3.2871      2.00000
    251      -3.2700      2.00000
    252      -3.2488      2.00000
    253      -3.2176      2.00000
    254      -3.2009      2.00000
    255      -3.1768      2.00000
    256      -3.1632      2.00000
    257      -3.1298      2.00000
    258      -3.1088      2.00000
    259      -3.0829      2.00000
    260      -3.0759      2.00000
    261      -3.0653      2.00000
    262      -3.0535      2.00000
    263      -3.0345      2.00000
    264      -3.0055      2.00000
    265      -2.9869      2.00000
    266      -2.9768      2.00000
    267      -2.9428      2.00000
    268      -2.9223      2.00000
    269      -2.8758      2.00000
    270      -2.8712      2.00000
    271      -2.7986      2.00000
    272      -2.7743      2.00000
    273      -2.7225      2.00000
    274      -2.6493      2.00000
    275      -2.6272      2.00000
    276      -2.5787      2.00000
    277      -2.5098      2.00000
    278      -2.4601      2.00000
    279      -2.4530      2.00000
    280      -1.3713      1.99954
    281       2.8308     -0.00000
    282       3.5662     -0.00000
    283       3.6637     -0.00000
    284       3.7290     -0.00000
    285       3.9687     -0.00000
    286       4.1801      0.00000
    287       4.3268      0.00000
    288       4.7458      0.00000
    289       4.7590      0.00000
    290       4.7742      0.00000
    291       4.8297      0.00000
    292       4.8569      0.00000
    293       4.9154      0.00000
    294       5.0883      0.00000
    295       5.1622      0.00000
    296       5.3071      0.00000
    297       5.3737      0.00000
    298       5.4568      0.00000
    299       5.5551      0.00000
    300       5.6329      0.00000
    301       5.6725      0.00000
    302       5.7329      0.00000
    303       5.7727      0.00000
    304       5.7882      0.00000
    305       5.8133      0.00000
    306       5.8941      0.00000
    307       5.9833      0.00000
    308       6.0645      0.00000
    309       6.1025      0.00000
    310       6.1317      0.00000
    311       6.1561      0.00000
    312       6.1804      0.00000
    313       6.2533      0.00000
    314       6.2909      0.00000
    315       6.3045      0.00000
    316       6.3691      0.00000
    317       6.4121      0.00000
    318       6.4417      0.00000
    319       6.5097      0.00000
    320       6.5354      0.00000
    321       6.5539      0.00000
    322       6.5899      0.00000
    323       6.6291      0.00000
    324       6.6531      0.00000
    325       6.6737      0.00000
    326       6.7148      0.00000
    327       6.7429      0.00000
    328       6.7655      0.00000
    329       6.7909      0.00000
    330       6.8137      0.00000
    331       6.8314      0.00000
    332       6.8612      0.00000
    333       6.8711      0.00000
    334       6.9088      0.00000
    335       6.9341      0.00000
    336       6.9474      0.00000
    337       6.9699      0.00000
    338       7.0055      0.00000
    339       7.0748      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4381      2.00000
      2     -21.8824      2.00000
      3     -21.8385      2.00000
      4     -21.7489      2.00000
      5     -21.7133      2.00000
      6     -21.5647      2.00000
      7     -21.5422      2.00000
      8     -21.4878      2.00000
      9     -21.4486      2.00000
     10     -21.3587      2.00000
     11     -21.3580      2.00000
     12     -21.3354      2.00000
     13     -21.2918      2.00000
     14     -21.2833      2.00000
     15     -21.2515      2.00000
     16     -21.2262      2.00000
     17     -21.2005      2.00000
     18     -21.1182      2.00000
     19     -21.0097      2.00000
     20     -20.9676      2.00000
     21     -20.8876      2.00000
     22     -20.8603      2.00000
     23     -20.7923      2.00000
     24     -20.7670      2.00000
     25     -20.7261      2.00000
     26     -20.6841      2.00000
     27     -20.6349      2.00000
     28     -20.5869      2.00000
     29     -20.5677      2.00000
     30     -20.5330      2.00000
     31     -20.5020      2.00000
     32     -20.4631      2.00000
     33     -20.4017      2.00000
     34     -20.3599      2.00000
     35     -20.3216      2.00000
     36     -20.2624      2.00000
     37     -20.2356      2.00000
     38     -20.2306      2.00000
     39     -20.2142      2.00000
     40     -20.2072      2.00000
     41     -20.1606      2.00000
     42     -20.1241      2.00000
     43     -20.0838      2.00000
     44     -20.0391      2.00000
     45     -20.0292      2.00000
     46     -20.0126      2.00000
     47     -19.9921      2.00000
     48     -19.9651      2.00000
     49     -19.9380      2.00000
     50     -19.9343      2.00000
     51     -19.8998      2.00000
     52     -19.8942      2.00000
     53     -19.8822      2.00000
     54     -19.8633      2.00000
     55     -19.8430      2.00000
     56     -19.8364      2.00000
     57     -19.8215      2.00000
     58     -19.7840      2.00000
     59     -19.7687      2.00000
     60     -19.7643      2.00000
     61     -19.7458      2.00000
     62     -19.7259      2.00000
     63     -19.6826      2.00000
     64     -19.6594      2.00000
     65     -19.6458      2.00000
     66     -19.6232      2.00000
     67     -19.6140      2.00000
     68     -19.5847      2.00000
     69     -19.4789      2.00000
     70     -19.2921      2.00000
     71     -11.5373      2.00000
     72     -11.4323      2.00000
     73     -11.2178      2.00000
     74     -11.0461      2.00000
     75     -10.8907      2.00000
     76     -10.8752      2.00000
     77     -10.7440      2.00000
     78     -10.6575      2.00000
     79     -10.5929      2.00000
     80     -10.5177      2.00000
     81     -10.5121      2.00000
     82     -10.4996      2.00000
     83     -10.4662      2.00000
     84     -10.4482      2.00000
     85      -9.9923      2.00000
     86      -9.9423      2.00000
     87      -9.9125      2.00000
     88      -9.8631      2.00000
     89      -9.4144      2.00000
     90      -9.3513      2.00000
     91      -9.3266      2.00000
     92      -9.2602      2.00000
     93      -9.2089      2.00000
     94      -9.1839      2.00000
     95      -9.1229      2.00000
     96      -9.1042      2.00000
     97      -9.0875      2.00000
     98      -8.9209      2.00000
     99      -8.8628      2.00000
    100      -8.7365      2.00000
    101      -8.6193      2.00000
    102      -8.5559      2.00000
    103      -8.4761      2.00000
    104      -8.4598      2.00000
    105      -8.4234      2.00000
    106      -8.3937      2.00000
    107      -8.3665      2.00000
    108      -8.3556      2.00000
    109      -8.3057      2.00000
    110      -8.2048      2.00000
    111      -8.1722      2.00000
    112      -8.1304      2.00000
    113      -8.0708      2.00000
    114      -8.0164      2.00000
    115      -7.9689      2.00000
    116      -7.9438      2.00000
    117      -7.9199      2.00000
    118      -7.8683      2.00000
    119      -7.8495      2.00000
    120      -7.8365      2.00000
    121      -7.8188      2.00000
    122      -7.7921      2.00000
    123      -7.7634      2.00000
    124      -7.7423      2.00000
    125      -7.7215      2.00000
    126      -7.7138      2.00000
    127      -7.6731      2.00000
    128      -7.6396      2.00000
    129      -7.6021      2.00000
    130      -7.5967      2.00000
    131      -7.5782      2.00000
    132      -7.5134      2.00000
    133      -7.4918      2.00000
    134      -7.4037      2.00000
    135      -7.3793      2.00000
    136      -7.3564      2.00000
    137      -7.3458      2.00000
    138      -7.2349      2.00000
    139      -7.1706      2.00000
    140      -7.1134      2.00000
    141      -6.9587      2.00000
    142      -6.6643      2.00000
    143      -6.1959      2.00000
    144      -6.0332      2.00000
    145      -5.9755      2.00000
    146      -5.8778      2.00000
    147      -5.7565      2.00000
    148      -5.6708      2.00000
    149      -5.6393      2.00000
    150      -5.5961      2.00000
    151      -5.5871      2.00000
    152      -5.5620      2.00000
    153      -5.5469      2.00000
    154      -5.5318      2.00000
    155      -5.5002      2.00000
    156      -5.4719      2.00000
    157      -5.4499      2.00000
    158      -5.4091      2.00000
    159      -5.3981      2.00000
    160      -5.3809      2.00000
    161      -5.3467      2.00000
    162      -5.3184      2.00000
    163      -5.2965      2.00000
    164      -5.2425      2.00000
    165      -5.2039      2.00000
    166      -5.1775      2.00000
    167      -5.1669      2.00000
    168      -5.1466      2.00000
    169      -5.1306      2.00000
    170      -5.1050      2.00000
    171      -5.0744      2.00000
    172      -5.0592      2.00000
    173      -5.0345      2.00000
    174      -5.0144      2.00000
    175      -4.9911      2.00000
    176      -4.9579      2.00000
    177      -4.9334      2.00000
    178      -4.9211      2.00000
    179      -4.8977      2.00000
    180      -4.8538      2.00000
    181      -4.8318      2.00000
    182      -4.8060      2.00000
    183      -4.7981      2.00000
    184      -4.7766      2.00000
    185      -4.7565      2.00000
    186      -4.7402      2.00000
    187      -4.7211      2.00000
    188      -4.7078      2.00000
    189      -4.6829      2.00000
    190      -4.6727      2.00000
    191      -4.6346      2.00000
    192      -4.6315      2.00000
    193      -4.5875      2.00000
    194      -4.5690      2.00000
    195      -4.5453      2.00000
    196      -4.5130      2.00000
    197      -4.4946      2.00000
    198      -4.4710      2.00000
    199      -4.4436      2.00000
    200      -4.4093      2.00000
    201      -4.3729      2.00000
    202      -4.3512      2.00000
    203      -4.3323      2.00000
    204      -4.3153      2.00000
    205      -4.2825      2.00000
    206      -4.2583      2.00000
    207      -4.2331      2.00000
    208      -4.2014      2.00000
    209      -4.1947      2.00000
    210      -4.1515      2.00000
    211      -4.1443      2.00000
    212      -4.1258      2.00000
    213      -4.1186      2.00000
    214      -4.0915      2.00000
    215      -4.0641      2.00000
    216      -4.0550      2.00000
    217      -4.0306      2.00000
    218      -4.0070      2.00000
    219      -3.9935      2.00000
    220      -3.9819      2.00000
    221      -3.9733      2.00000
    222      -3.9292      2.00000
    223      -3.9241      2.00000
    224      -3.9155      2.00000
    225      -3.8815      2.00000
    226      -3.8445      2.00000
    227      -3.8257      2.00000
    228      -3.7882      2.00000
    229      -3.7300      2.00000
    230      -3.7206      2.00000
    231      -3.6891      2.00000
    232      -3.6857      2.00000
    233      -3.6829      2.00000
    234      -3.6572      2.00000
    235      -3.6181      2.00000
    236      -3.5911      2.00000
    237      -3.5900      2.00000
    238      -3.5678      2.00000
    239      -3.5062      2.00000
    240      -3.4691      2.00000
    241      -3.4550      2.00000
    242      -3.4406      2.00000
    243      -3.4216      2.00000
    244      -3.4057      2.00000
    245      -3.4012      2.00000
    246      -3.3430      2.00000
    247      -3.3242      2.00000
    248      -3.3221      2.00000
    249      -3.2984      2.00000
    250      -3.2658      2.00000
    251      -3.2582      2.00000
    252      -3.2437      2.00000
    253      -3.2332      2.00000
    254      -3.2071      2.00000
    255      -3.1931      2.00000
    256      -3.1681      2.00000
    257      -3.1647      2.00000
    258      -3.1313      2.00000
    259      -3.1252      2.00000
    260      -3.0981      2.00000
    261      -3.0939      2.00000
    262      -3.0662      2.00000
    263      -3.0348      2.00000
    264      -2.9885      2.00000
    265      -2.9707      2.00000
    266      -2.9469      2.00000
    267      -2.9416      2.00000
    268      -2.9140      2.00000
    269      -2.8887      2.00000
    270      -2.8717      2.00000
    271      -2.8561      2.00000
    272      -2.7591      2.00000
    273      -2.7004      2.00000
    274      -2.6706      2.00000
    275      -2.6179      2.00000
    276      -2.6073      2.00000
    277      -2.4791      2.00000
    278      -2.4750      2.00000
    279      -2.4405      2.00000
    280      -1.3718      2.00059
    281       3.0270     -0.00000
    282       3.2809     -0.00000
    283       3.6269     -0.00000
    284       3.6746     -0.00000
    285       4.0770     -0.00000
    286       4.1047     -0.00000
    287       4.4166      0.00000
    288       4.6345      0.00000
    289       4.7628      0.00000
    290       4.7800      0.00000
    291       4.8094      0.00000
    292       4.8313      0.00000
    293       5.0676      0.00000
    294       5.1458      0.00000
    295       5.2583      0.00000
    296       5.3071      0.00000
    297       5.3818      0.00000
    298       5.4824      0.00000
    299       5.5299      0.00000
    300       5.5914      0.00000
    301       5.6553      0.00000
    302       5.6661      0.00000
    303       5.7387      0.00000
    304       5.7906      0.00000
    305       5.8829      0.00000
    306       5.9022      0.00000
    307       5.9317      0.00000
    308       5.9981      0.00000
    309       6.0306      0.00000
    310       6.1050      0.00000
    311       6.1890      0.00000
    312       6.2506      0.00000
    313       6.2905      0.00000
    314       6.3067      0.00000
    315       6.3918      0.00000
    316       6.3936      0.00000
    317       6.4177      0.00000
    318       6.4640      0.00000
    319       6.4667      0.00000
    320       6.4897      0.00000
    321       6.5280      0.00000
    322       6.5352      0.00000
    323       6.6138      0.00000
    324       6.6378      0.00000
    325       6.6520      0.00000
    326       6.6674      0.00000
    327       6.7318      0.00000
    328       6.7598      0.00000
    329       6.7816      0.00000
    330       6.7963      0.00000
    331       6.8066      0.00000
    332       6.8366      0.00000
    333       6.8513      0.00000
    334       6.9357      0.00000
    335       6.9412      0.00000
    336       6.9805      0.00000
    337       6.9974      0.00000
    338       7.0289      0.00000
    339       7.0629      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4223      2.00000
      2     -21.9230      2.00000
      3     -21.8053      2.00000
      4     -21.7189      2.00000
      5     -21.6572      2.00000
      6     -21.6406      2.00000
      7     -21.5518      2.00000
      8     -21.4947      2.00000
      9     -21.4705      2.00000
     10     -21.4386      2.00000
     11     -21.3839      2.00000
     12     -21.3585      2.00000
     13     -21.3003      2.00000
     14     -21.2802      2.00000
     15     -21.2144      2.00000
     16     -21.1701      2.00000
     17     -21.1284      2.00000
     18     -21.1015      2.00000
     19     -21.0628      2.00000
     20     -20.9718      2.00000
     21     -20.9399      2.00000
     22     -20.8977      2.00000
     23     -20.8109      2.00000
     24     -20.7750      2.00000
     25     -20.7128      2.00000
     26     -20.6611      2.00000
     27     -20.6315      2.00000
     28     -20.5681      2.00000
     29     -20.5170      2.00000
     30     -20.4858      2.00000
     31     -20.4522      2.00000
     32     -20.4210      2.00000
     33     -20.3952      2.00000
     34     -20.3751      2.00000
     35     -20.3551      2.00000
     36     -20.3084      2.00000
     37     -20.2350      2.00000
     38     -20.1985      2.00000
     39     -20.1652      2.00000
     40     -20.1100      2.00000
     41     -20.1076      2.00000
     42     -20.1005      2.00000
     43     -20.0870      2.00000
     44     -20.0614      2.00000
     45     -20.0549      2.00000
     46     -20.0456      2.00000
     47     -20.0182      2.00000
     48     -19.9880      2.00000
     49     -19.9700      2.00000
     50     -19.9394      2.00000
     51     -19.9300      2.00000
     52     -19.9070      2.00000
     53     -19.8842      2.00000
     54     -19.8683      2.00000
     55     -19.8464      2.00000
     56     -19.8333      2.00000
     57     -19.8217      2.00000
     58     -19.7901      2.00000
     59     -19.7667      2.00000
     60     -19.7505      2.00000
     61     -19.7394      2.00000
     62     -19.7352      2.00000
     63     -19.7250      2.00000
     64     -19.7162      2.00000
     65     -19.6334      2.00000
     66     -19.6140      2.00000
     67     -19.6078      2.00000
     68     -19.5825      2.00000
     69     -19.4780      2.00000
     70     -19.2920      2.00000
     71     -11.3924      2.00000
     72     -11.2128      2.00000
     73     -11.1500      2.00000
     74     -11.0948      2.00000
     75     -11.0628      2.00000
     76     -10.8931      2.00000
     77     -10.8408      2.00000
     78     -10.8229      2.00000
     79     -10.7494      2.00000
     80     -10.7019      2.00000
     81     -10.4978      2.00000
     82     -10.4189      2.00000
     83     -10.3225      2.00000
     84     -10.2915      2.00000
     85     -10.0192      2.00000
     86      -9.9756      2.00000
     87      -9.8467      2.00000
     88      -9.7207      2.00000
     89      -9.5425      2.00000
     90      -9.4592      2.00000
     91      -9.4306      2.00000
     92      -9.2729      2.00000
     93      -9.2414      2.00000
     94      -9.1244      2.00000
     95      -9.0782      2.00000
     96      -8.9805      2.00000
     97      -8.9277      2.00000
     98      -8.8492      2.00000
     99      -8.7875      2.00000
    100      -8.7575      2.00000
    101      -8.7096      2.00000
    102      -8.6941      2.00000
    103      -8.6087      2.00000
    104      -8.4704      2.00000
    105      -8.4442      2.00000
    106      -8.4216      2.00000
    107      -8.3492      2.00000
    108      -8.3182      2.00000
    109      -8.3109      2.00000
    110      -8.2137      2.00000
    111      -8.1647      2.00000
    112      -8.0628      2.00000
    113      -7.9843      2.00000
    114      -7.9802      2.00000
    115      -7.9607      2.00000
    116      -7.9321      2.00000
    117      -7.9135      2.00000
    118      -7.9022      2.00000
    119      -7.8711      2.00000
    120      -7.8445      2.00000
    121      -7.8142      2.00000
    122      -7.8034      2.00000
    123      -7.7722      2.00000
    124      -7.7610      2.00000
    125      -7.7224      2.00000
    126      -7.6858      2.00000
    127      -7.6774      2.00000
    128      -7.6440      2.00000
    129      -7.6351      2.00000
    130      -7.6027      2.00000
    131      -7.5806      2.00000
    132      -7.5055      2.00000
    133      -7.5003      2.00000
    134      -7.4442      2.00000
    135      -7.3896      2.00000
    136      -7.3758      2.00000
    137      -7.3680      2.00000
    138      -7.1932      2.00000
    139      -7.1514      2.00000
    140      -7.1132      2.00000
    141      -6.9527      2.00000
    142      -6.7092      2.00000
    143      -6.1206      2.00000
    144      -6.0417      2.00000
    145      -5.9409      2.00000
    146      -5.8456      2.00000
    147      -5.7487      2.00000
    148      -5.7328      2.00000
    149      -5.6607      2.00000
    150      -5.6152      2.00000
    151      -5.5966      2.00000
    152      -5.5561      2.00000
    153      -5.5434      2.00000
    154      -5.5052      2.00000
    155      -5.4956      2.00000
    156      -5.4942      2.00000
    157      -5.4296      2.00000
    158      -5.4017      2.00000
    159      -5.3721      2.00000
    160      -5.3320      2.00000
    161      -5.3066      2.00000
    162      -5.3010      2.00000
    163      -5.2753      2.00000
    164      -5.2509      2.00000
    165      -5.2282      2.00000
    166      -5.2203      2.00000
    167      -5.1974      2.00000
    168      -5.1677      2.00000
    169      -5.1550      2.00000
    170      -5.1264      2.00000
    171      -5.1098      2.00000
    172      -5.0854      2.00000
    173      -5.0463      2.00000
    174      -5.0082      2.00000
    175      -4.9880      2.00000
    176      -4.9305      2.00000
    177      -4.9143      2.00000
    178      -4.9030      2.00000
    179      -4.8761      2.00000
    180      -4.8514      2.00000
    181      -4.8336      2.00000
    182      -4.8230      2.00000
    183      -4.8075      2.00000
    184      -4.7999      2.00000
    185      -4.7636      2.00000
    186      -4.7526      2.00000
    187      -4.7371      2.00000
    188      -4.7152      2.00000
    189      -4.6794      2.00000
    190      -4.6606      2.00000
    191      -4.6431      2.00000
    192      -4.6179      2.00000
    193      -4.5749      2.00000
    194      -4.5598      2.00000
    195      -4.5276      2.00000
    196      -4.4688      2.00000
    197      -4.4436      2.00000
    198      -4.4378      2.00000
    199      -4.4100      2.00000
    200      -4.3936      2.00000
    201      -4.3650      2.00000
    202      -4.3351      2.00000
    203      -4.3325      2.00000
    204      -4.2964      2.00000
    205      -4.2617      2.00000
    206      -4.2504      2.00000
    207      -4.2233      2.00000
    208      -4.2038      2.00000
    209      -4.1868      2.00000
    210      -4.1853      2.00000
    211      -4.1759      2.00000
    212      -4.1465      2.00000
    213      -4.1405      2.00000
    214      -4.1316      2.00000
    215      -4.1041      2.00000
    216      -4.0486      2.00000
    217      -4.0257      2.00000
    218      -4.0004      2.00000
    219      -3.9699      2.00000
    220      -3.9529      2.00000
    221      -3.9414      2.00000
    222      -3.9199      2.00000
    223      -3.8933      2.00000
    224      -3.8866      2.00000
    225      -3.8650      2.00000
    226      -3.8558      2.00000
    227      -3.8177      2.00000
    228      -3.8088      2.00000
    229      -3.7787      2.00000
    230      -3.7695      2.00000
    231      -3.7170      2.00000
    232      -3.7135      2.00000
    233      -3.6992      2.00000
    234      -3.6719      2.00000
    235      -3.6652      2.00000
    236      -3.6240      2.00000
    237      -3.5958      2.00000
    238      -3.5570      2.00000
    239      -3.5514      2.00000
    240      -3.5224      2.00000
    241      -3.4974      2.00000
    242      -3.4648      2.00000
    243      -3.4205      2.00000
    244      -3.3984      2.00000
    245      -3.3768      2.00000
    246      -3.3332      2.00000
    247      -3.3157      2.00000
    248      -3.3061      2.00000
    249      -3.2744      2.00000
    250      -3.2572      2.00000
    251      -3.2314      2.00000
    252      -3.2182      2.00000
    253      -3.2086      2.00000
    254      -3.1861      2.00000
    255      -3.1777      2.00000
    256      -3.1587      2.00000
    257      -3.1362      2.00000
    258      -3.1255      2.00000
    259      -3.1099      2.00000
    260      -3.0962      2.00000
    261      -3.0646      2.00000
    262      -3.0550      2.00000
    263      -3.0327      2.00000
    264      -2.9871      2.00000
    265      -2.9743      2.00000
    266      -2.9515      2.00000
    267      -2.9337      2.00000
    268      -2.9229      2.00000
    269      -2.8886      2.00000
    270      -2.8761      2.00000
    271      -2.8703      2.00000
    272      -2.7909      2.00000
    273      -2.7197      2.00000
    274      -2.7096      2.00000
    275      -2.5694      2.00000
    276      -2.5518      2.00000
    277      -2.5309      2.00000
    278      -2.4955      2.00000
    279      -2.4820      2.00000
    280      -1.3715      1.99995
    281       3.2439     -0.00000
    282       3.5261     -0.00000
    283       4.0046     -0.00000
    284       4.0535     -0.00000
    285       4.0907     -0.00000
    286       4.1128     -0.00000
    287       4.1287      0.00000
    288       4.2018      0.00000
    289       4.4257      0.00000
    290       4.4784      0.00000
    291       4.6536      0.00000
    292       4.6861      0.00000
    293       4.8243      0.00000
    294       4.9875      0.00000
    295       5.1051      0.00000
    296       5.2181      0.00000
    297       5.3104      0.00000
    298       5.3759      0.00000
    299       5.4792      0.00000
    300       5.6127      0.00000
    301       5.6490      0.00000
    302       5.6654      0.00000
    303       5.7255      0.00000
    304       5.8397      0.00000
    305       5.9841      0.00000
    306       6.0049      0.00000
    307       6.1214      0.00000
    308       6.1290      0.00000
    309       6.2015      0.00000
    310       6.2652      0.00000
    311       6.2748      0.00000
    312       6.3233      0.00000
    313       6.3335      0.00000
    314       6.3744      0.00000
    315       6.3974      0.00000
    316       6.4660      0.00000
    317       6.4801      0.00000
    318       6.5167      0.00000
    319       6.5388      0.00000
    320       6.5625      0.00000
    321       6.5896      0.00000
    322       6.6356      0.00000
    323       6.6830      0.00000
    324       6.7152      0.00000
    325       6.7216      0.00000
    326       6.7554      0.00000
    327       6.7600      0.00000
    328       6.7878      0.00000
    329       6.8118      0.00000
    330       6.8663      0.00000
    331       6.8891      0.00000
    332       6.8976      0.00000
    333       6.9187      0.00000
    334       6.9399      0.00000
    335       6.9510      0.00000
    336       6.9855      0.00000
    337       6.9954      0.00000
    338       7.0006      0.00000
    339       7.0746      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
 19.209  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.411  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.200   0.017   0.073  -0.082  -0.008  -0.032
 -7.077   3.881  -0.118  -0.011  -0.041   0.047   0.005   0.019
  0.200  -0.118   5.978   0.057  -0.119  -1.968  -0.014   0.046
  0.017  -0.011   0.057   6.440   0.023  -0.014  -2.147  -0.010
  0.073  -0.041  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57507.82125 57456.80700-69112.72033   -94.47384   437.21170  -164.23387
  Hartree 67452.91679 67161.57354-56834.60797    -4.99517   462.97838  -106.96717
  E(xc)   -2610.87786 -2609.39952 -2611.00577     0.53282    -0.15133    -0.35691
  Local  ************************118045.99564   102.18868  -918.75934   241.50338
  n-local  -800.32231  -795.25540  -780.38781   -10.78373    -4.15292    -0.07479
  augment   335.38209   332.19530   329.55818     1.09546     1.55518     1.89815
  Kinetic 10531.10631 10479.34603 10438.49702    14.91435    23.44654    26.98337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.9190573    -24.8144793    -41.0738569      8.4785720      2.1282096     -1.2478426
  in kB      -13.6262928    -17.8724212    -29.5831019      6.1066206      1.5328252     -0.8987482
  external PRESSURE =     -20.3606053 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.111E+02 0.734E+02   -.440E+01 -.103E+02 -.732E+02   -.448E+00 -.745E+00 -.425E-01   -.196E-04 -.112E-03 -.270E-03
   0.232E+01 0.782E+01 0.231E+03   -.248E+01 -.762E+01 -.231E+03   0.779E-01 -.258E+00 -.311E+00   -.178E-04 -.537E-04 0.171E-03
   0.448E+02 0.563E+02 -.458E+03   -.448E+02 -.574E+02 0.458E+03   -.227E-01 0.104E+01 0.304E+00   0.112E-04 -.295E-03 0.410E-03
   0.247E+01 -.906E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.900E-04 -.421E-04 0.185E-03
   0.185E+02 0.759E-01 -.775E+02   -.156E+02 0.132E+01 0.781E+02   -.291E+01 -.871E+00 -.115E+01   -.940E-04 -.612E-04 -.495E-03
   0.814E+01 0.280E+00 0.375E+03   -.796E+01 -.983E-01 -.375E+03   -.188E+00 -.170E+00 0.288E+00   -.740E-04 -.334E-04 0.393E-03
   -.638E+01 0.460E+01 -.214E+03   -.196E+00 -.178E+01 0.215E+03   0.657E+01 -.283E+01 -.906E+00   0.850E-04 -.146E-03 -.140E-03
   -.407E+00 -.191E+00 0.740E+02   0.276E+00 -.340E-01 -.737E+02   0.197E-01 -.111E-01 0.954E-02   0.494E-05 0.614E-04 -.236E-03
   -.323E+00 0.558E+01 0.227E+03   0.190E+00 -.523E+01 -.227E+03   0.103E+00 -.347E+00 -.267E+00   0.504E-06 -.453E-05 0.215E-03
   0.253E+02 -.656E+02 -.451E+03   -.273E+02 0.645E+02 0.451E+03   0.198E+01 0.102E+01 0.514E+00   0.754E-04 0.371E-03 0.849E-03
   0.329E+01 -.146E+02 0.509E+03   -.351E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.840E-04 0.219E-03 0.435E-04
   0.960E+01 0.319E+01 -.104E+03   -.908E+01 -.363E+01 0.103E+03   -.114E+00 0.253E+00 0.918E+00   -.131E-03 0.543E-04 -.242E-03
   0.661E+01 -.218E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.764E-01 -.197E-01 0.372E+00   -.732E-04 0.124E-03 0.364E-03
   0.237E+01 0.230E+02 -.271E+03   -.200E+01 -.216E+02 0.272E+03   -.368E+00 -.133E+01 -.148E+01   -.176E-04 0.727E-04 0.753E-05
   -.408E+01 -.162E+01 0.813E+02   0.415E+01 0.117E+01 -.818E+02   -.335E-01 0.412E+00 0.259E+00   0.571E-04 -.849E-04 -.200E-03
   -.650E+01 0.635E+01 0.227E+03   0.651E+01 -.607E+01 -.227E+03   0.688E-01 -.317E+00 0.246E+00   -.148E-05 -.265E-04 0.182E-03
   -.461E+02 0.864E+02 -.496E+03   0.432E+02 -.825E+02 0.493E+03   0.285E+01 -.386E+01 0.257E+01   -.102E-04 -.206E-03 0.244E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.439E+00 -.281E+01 0.157E+01   0.458E-04 -.111E-03 0.302E-03
   0.876E+00 -.171E+02 -.649E+02   -.162E+01 0.183E+02 0.644E+02   0.486E+00 -.364E+00 0.302E+00   0.788E-04 -.124E-03 -.476E-03
   -.125E+01 0.709E+00 0.381E+03   0.129E+01 -.679E+00 -.380E+03   -.297E-01 0.364E-01 -.337E+00   -.334E-04 -.369E-04 0.417E-03
   -.119E+02 -.244E+02 -.230E+03   0.146E+02 0.239E+02 0.228E+03   -.267E+01 0.448E+00 0.163E+01   -.260E-04 -.890E-04 -.172E-03
   -.257E+01 -.855E+01 0.743E+02   0.239E+01 0.755E+01 -.740E+02   0.120E+00 0.919E+00 -.198E+00   0.623E-04 0.111E-03 -.273E-03
   -.151E-01 0.450E+01 0.232E+03   0.394E+00 -.428E+01 -.232E+03   -.305E+00 -.205E+00 0.236E+00   -.403E-04 0.281E-04 0.194E-03
   -.394E+02 -.691E+02 -.479E+03   0.349E+02 0.708E+02 0.483E+03   0.443E+01 -.179E+01 -.345E+01   0.130E-04 0.185E-03 0.701E-03
   -.677E+01 -.682E+01 0.512E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.159E+01   0.253E-04 0.167E-03 0.190E-03
   -.338E+01 0.466E+01 -.103E+03   0.233E+01 -.617E+01 0.102E+03   0.142E+01 0.858E+00 0.239E+01   0.729E-04 0.454E-04 -.340E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.637E-01   -.488E-04 0.124E-03 0.437E-03
   -.240E+02 0.127E+02 -.281E+03   0.216E+02 -.138E+02 0.280E+03   0.244E+01 0.114E+01 0.901E+00   0.213E-04 0.729E-04 -.111E-03
   -.242E+02 0.226E+02 -.558E+03   0.274E+02 -.219E+02 0.556E+03   -.318E+01 -.697E+00 0.223E+01   0.505E-05 0.148E-03 0.738E-03
   -.652E+01 0.640E+02 -.575E+03   0.421E+01 -.632E+02 0.572E+03   0.232E+01 -.893E+00 0.294E+01   -.443E-04 -.164E-03 0.611E-03
   0.163E+02 -.139E+02 -.562E+03   -.142E+02 0.157E+02 0.562E+03   -.261E+01 -.165E+01 0.547E-01   -.221E-03 0.328E-03 0.101E-02
   0.769E+02 -.486E+02 0.902E+03   -.967E+02 0.417E+02 -.927E+03   0.198E+02 0.691E+01 0.256E+02   0.109E-03 -.326E-03 -.221E-03
   0.521E+02 -.245E+02 -.116E+03   -.624E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.224E-03 -.238E-03 -.497E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.172E+01 -.257E+00   -.167E-04 -.909E-04 0.517E-03
   0.943E+02 0.972E+02 -.345E+03   -.105E+03 -.107E+03 0.326E+03   0.104E+02 0.970E+01 0.189E+02   -.766E-04 -.572E-03 0.244E-03
   -.377E+02 0.793E+02 0.863E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.145E+02   0.524E-04 -.137E-03 -.345E-03
   -.615E+02 -.289E+02 0.698E+02   0.799E+02 0.386E+02 -.788E+02   -.184E+02 -.979E+01 0.893E+01   -.126E-03 -.207E-03 -.653E-03
   -.857E+02 0.648E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.733E-01   0.682E-05 -.122E-03 0.567E-03
   0.298E+02 -.272E+02 -.618E+03   -.218E+02 0.144E+02 0.633E+03   -.794E+01 0.129E+02 -.154E+02   0.117E-04 0.309E-03 0.735E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.436E+01   -.498E-04 -.115E-04 0.615E-03
   0.636E+02 -.112E+02 -.913E+02   -.776E+02 0.846E+01 0.758E+02   0.135E+02 0.203E+01 0.166E+02   0.214E-03 -.739E-04 -.859E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.122E-03 -.845E-04 0.533E-03
   0.474E+02 -.933E+02 -.325E+03   -.521E+02 0.111E+03 0.341E+03   0.469E+01 -.180E+02 -.159E+02   -.152E-03 -.858E-04 -.498E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.899E+01   0.135E-04 -.981E-04 -.165E-03
   0.794E+02 0.866E+02 -.866E+03   -.823E+02 -.708E+02 0.897E+03   0.284E+01 -.158E+02 -.312E+02   0.291E-03 -.613E-03 0.844E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.585E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.678E-04 -.198E-03 0.322E-04
   -.550E+02 0.108E+03 -.954E+03   0.589E+02 -.116E+03 0.976E+03   -.389E+01 0.733E+01 -.225E+02   0.763E-04 0.318E-04 0.704E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.257E-03 -.362E-03 0.162E-03
   0.730E+02 -.459E+02 -.696E+02   -.883E+02 0.551E+02 0.789E+02   0.150E+02 -.897E+01 -.985E+01   -.113E-03 0.228E-03 -.613E-03
   0.103E+03 -.247E+00 0.455E+03   -.127E+03 -.122E+01 -.454E+03   0.241E+02 0.151E+01 -.447E+00   0.330E-04 0.123E-03 0.565E-03
   -.637E+02 -.152E+02 -.447E+03   0.804E+02 0.354E+01 0.436E+03   -.166E+02 0.116E+02 0.113E+02   0.407E-05 0.572E-03 0.410E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.159E+02   0.133E-03 0.406E-03 -.558E-03
   -.520E+02 -.407E+02 0.577E+02   0.665E+02 0.513E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.170E-03 0.216E-03 -.301E-03
   -.892E+02 0.392E+01 0.446E+03   0.111E+03 -.565E+01 -.446E+03   -.219E+02 0.170E+01 -.197E+00   -.761E-05 0.484E-04 0.599E-03
   -.669E+02 0.785E+02 -.698E+03   0.877E+02 -.860E+02 0.714E+03   -.207E+02 0.745E+01 -.165E+02   -.118E-03 -.181E-03 0.643E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.247E+01   -.642E-04 0.286E-03 0.551E-03
   0.484E+02 0.330E+02 -.146E+03   -.603E+02 -.369E+02 0.128E+03   0.121E+02 0.378E+01 0.173E+02   0.115E-03 0.109E-03 -.376E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.151E-03 0.172E-03 0.420E-03
   0.573E+02 0.152E+02 -.405E+03   -.689E+02 -.135E+02 0.421E+03   0.116E+02 -.177E+01 -.166E+02   -.115E-03 0.125E-03 -.189E-03
   -.356E+02 0.762E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.522E-04 0.917E-04 -.211E-03
   -.412E+02 -.395E+02 0.344E+03   0.521E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.557E-04 0.428E-04 0.186E-03
   -.866E+02 -.526E+02 -.957E+03   0.947E+02 0.593E+02 0.983E+03   -.809E+01 -.666E+01 -.251E+02   0.140E-03 0.400E-03 0.146E-02
   0.681E+02 -.483E+02 0.908E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.508E-04 -.279E-03 -.489E-04
   0.530E+02 -.166E+02 -.117E+03   -.661E+02 0.303E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.230E-03 -.243E-03 -.606E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.897E-04 -.842E-04 0.680E-03
   -.217E+02 0.108E+03 -.353E+03   0.113E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.186E+02   0.209E-03 -.415E-03 -.134E-03
   -.579E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.167E+02   0.261E-03 -.219E-03 -.109E-03
   -.790E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.782E-04 -.165E-03 -.620E-03
   -.327E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.197E-04 -.112E-03 0.382E-03
   -.806E+02 -.104E+03 -.499E+03   0.915E+02 0.127E+03 0.493E+03   -.109E+02 -.234E+02 0.618E+01   -.159E-03 -.711E-04 0.428E-03
   0.162E+00 0.701E+02 0.696E+03   0.267E+00 -.869E+02 -.699E+03   -.376E+00 0.168E+02 0.366E+01   0.927E-04 -.697E-04 0.555E-03
   0.774E+01 0.630E+02 -.129E+03   -.121E+02 -.792E+02 0.115E+03   0.547E+01 0.159E+02 0.124E+02   -.264E-03 -.254E-03 -.371E-03
   0.542E+01 -.822E+02 0.642E+03   -.824E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.489E+01   0.271E-04 -.144E-03 0.674E-03
   -.959E+01 -.144E+03 -.320E+03   0.216E+01 0.165E+03 0.333E+03   0.743E+01 -.210E+02 -.136E+02   0.233E-03 0.208E-04 -.464E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.135E+03   -.528E+01 0.152E+02 -.118E+02   -.363E-04 -.410E-04 -.540E-04
   0.127E+02 0.207E+03 -.910E+03   -.189E+02 -.231E+03 0.926E+03   0.615E+01 0.240E+02 -.156E+02   -.200E-03 -.509E-03 0.809E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.841E-04 -.156E-03 0.729E-04
   0.735E+02 0.109E+03 -.100E+04   -.868E+02 -.110E+03 0.103E+04   0.133E+02 0.136E+01 -.297E+02   0.210E-04 -.582E-03 0.134E-02
   0.701E+02 -.465E+02 0.904E+03   -.923E+02 0.407E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.436E-04 -.382E-03 0.317E-03
   0.470E+02 -.596E+02 -.111E+03   -.581E+02 0.717E+02 0.126E+03   0.110E+02 -.121E+02 -.154E+02   0.260E-03 0.220E-03 -.773E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.440E-04 0.623E-04 0.750E-03
   -.346E+02 0.577E+01 -.495E+03   0.391E+02 -.212E+02 0.484E+03   -.441E+01 0.154E+02 0.107E+02   -.115E-03 0.445E-03 0.561E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.146E-03 0.404E-03 -.190E-03
   -.599E+02 -.360E+02 0.803E+02   0.750E+02 0.480E+02 -.933E+02   -.151E+02 -.119E+02 0.130E+02   -.345E-05 0.166E-03 -.242E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.163E-04 0.131E-03 0.452E-03
   -.106E+03 0.577E+02 -.652E+03   0.124E+03 -.657E+02 0.659E+03   -.182E+02 0.801E+01 -.775E+01   -.874E-06 -.273E-03 0.207E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.121E+00 0.150E+02 0.389E+01   0.109E-03 0.370E-03 0.438E-03
   0.432E+02 0.627E+02 -.179E+03   -.568E+02 -.770E+02 0.163E+03   0.129E+02 0.148E+02 0.173E+02   -.256E-04 0.262E-03 -.514E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.426E-04 0.181E-03 0.526E-03
   0.254E+02 0.178E+02 -.389E+03   -.357E+02 -.115E+02 0.402E+03   0.103E+02 -.629E+01 -.124E+02   0.115E-03 -.951E-05 -.290E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.731E-04 0.112E-03 -.858E-04
   0.352E+02 -.909E+02 -.620E+03   -.451E+02 0.900E+02 0.596E+03   0.993E+01 0.880E+00 0.241E+02   0.532E-04 0.621E-03 0.134E-02
   -.230E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.632E-04 0.923E-04 0.201E-03
   0.922E+02 -.136E+03 -.874E+03   -.104E+03 0.149E+03 0.893E+03   0.126E+02 -.133E+02 -.193E+02   -.267E-03 0.637E-03 0.164E-02
   -.141E+02 0.919E+02 -.957E+03   0.201E+02 -.971E+02 0.976E+03   -.596E+01 0.516E+01 -.185E+02   -.227E-03 0.129E-03 0.146E-02
   0.139E+01 0.139E+02 -.478E+03   -.238E+02 0.597E+01 0.470E+03   0.224E+02 -.200E+02 0.784E+01   0.902E-04 -.332E-03 0.396E-03
   -.773E+02 -.157E+03 -.949E+03   0.103E+03 0.149E+03 0.977E+03   -.261E+02 0.748E+01 -.279E+02   -.236E-03 -.194E-03 0.775E-03
   -.889E+02 0.990E+01 -.929E+03   0.110E+03 0.215E+02 0.939E+03   -.209E+02 -.314E+02 -.101E+02   -.231E-04 0.141E-03 0.174E-02
   0.994E+02 -.154E+03 -.714E+03   -.113E+03 0.177E+03 0.688E+03   0.131E+02 -.238E+02 0.259E+02   0.223E-03 0.496E-03 0.156E-02
   -.230E+02 -.338E+02 -.917E+03   -.520E+01 0.454E+02 0.939E+03   0.281E+02 -.114E+02 -.215E+02   -.301E-03 0.366E-03 0.115E-02
   0.101E+03 -.100E+03 -.680E+03   -.125E+03 0.118E+03 0.716E+03   0.251E+02 -.178E+02 -.360E+02   -.744E-03 0.488E-03 0.939E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.245E-05 -.395E-04 -.414E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.111E-04 -.385E-04 -.103E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.217E-04 -.524E-05 -.198E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.166E-04 0.684E-04 -.213E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.178E-04 -.109E-04 -.132E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.573E-05 -.664E-04 -.131E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.116E-04 0.423E-05 0.223E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.923E-05 0.737E-04 -.103E-03
   -.350E+02 0.374E+02 -.269E+02   0.409E+02 -.402E+02 0.225E+02   -.585E+01 0.282E+01 0.435E+01   -.245E-04 -.394E-04 0.214E-04
   0.458E+02 0.544E+02 -.969E+02   -.517E+02 -.590E+02 0.935E+02   0.582E+01 0.463E+01 0.332E+01   -.775E-05 -.112E-03 0.698E-04
   0.468E+02 -.765E+02 -.146E+03   -.518E+02 0.832E+02 0.145E+03   0.495E+01 -.667E+01 0.456E+00   -.978E-04 -.111E-04 0.141E-03
   -.259E+02 0.752E+02 -.164E+03   0.284E+02 -.829E+02 0.164E+03   -.258E+01 0.772E+01 -.571E+00   0.542E-04 -.559E-04 0.279E-03
   0.329E+02 -.195E+01 -.203E+03   -.369E+02 -.696E+00 0.210E+03   0.405E+01 0.261E+01 -.680E+01   -.457E-07 0.534E-04 0.380E-03
   -.881E+02 0.892E+01 -.164E+03   0.960E+02 -.974E+01 0.167E+03   -.796E+01 0.866E+00 -.229E+01   -.421E-04 0.764E-04 0.130E-03
   -.530E+02 0.229E+02 -.123E+03   0.588E+02 -.261E+02 0.123E+03   -.661E+01 0.368E+01 -.585E+00   -.178E-03 0.917E-04 0.125E-03
   0.342E+02 -.239E+02 -.539E+02   -.360E+02 0.240E+02 0.457E+02   0.175E+01 -.192E+00 0.814E+01   -.644E-04 0.679E-04 0.295E-03
 -----------------------------------------------------------------------------------------------
   -.138E+03 -.201E+02 0.103E+03   -.377E-12 0.448E-12 0.753E-12   0.139E+03 0.201E+02 -.103E+03   -.754E-03 0.115E-02 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.013622      0.081795      0.073412
      3.65212      1.18156      7.18930        -0.085883     -0.053608     -0.080311
      2.94503      0.85271     14.25475        -0.009003     -0.007756     -0.011750
      0.98910      3.84707      3.50002        -0.006937     -0.017855     -0.033715
      0.92085      3.69558     10.83033        -0.043976      0.525840     -0.577916
      3.43530      3.58730      5.34971        -0.011037      0.012010     -0.084285
      3.37309      3.35466     12.55927        -0.005211     -0.014007      0.029943
      1.26609      6.12413      8.94221        -0.112286     -0.235837      0.232602
      3.70954      6.05660      7.17783        -0.031365      0.002659      0.036012
      3.23530      5.73348     14.49267        -0.027911     -0.042674     -0.068727
      1.11662      8.70475      3.42756         0.000945     -0.009230     -0.041739
      0.87078      8.50959     10.85368         0.398231     -0.194991     -0.036673
      3.51474      8.46827      5.34655        -0.020159     -0.031014     -0.093515
      3.38636      8.16336     12.63630         0.000134      0.044019     -0.003176
      6.09869      1.66134      9.05363         0.034021     -0.041217     -0.229402
      8.48284      0.93746      7.21389         0.069515     -0.035761     -0.115190
      7.93774      1.18031     14.44832         0.004113      0.011669      0.017278
      5.82459      3.56938      3.47336         0.043794     -0.007879     -0.014142
      5.85726      4.11193     10.79327        -0.260163      0.855469     -0.185896
      8.26296      3.36034      5.36980         0.009017      0.066914     -0.088876
      8.18652      3.43559     12.55410         0.014708      0.001095      0.000367
      6.17059      6.58832      9.01652        -0.061125     -0.080739      0.104476
      8.54518      5.86533      7.14066         0.072377      0.014901      0.013298
      7.96866      6.38185     15.21985        -0.017816     -0.026203     -0.022062
      5.89578      8.44666      3.45139         0.049295     -0.008789      0.002400
      5.76001      8.98597     10.84576         0.373555     -0.651903      0.561655
      8.36136      8.25931      5.29831         0.010927      0.003889     -0.108033
      8.21517      8.33327     12.75355         0.010626      0.025758     -0.011590
      9.40593      3.75892     15.25864         0.024471     -0.038658     -0.025349
      5.29355      2.10662     15.17155         0.009041     -0.035768     -0.053089
      5.52200      5.01140     16.25628        -0.513127      0.181725     -0.324613
      0.70693      0.14143      2.41478        -0.017093     -0.014978      0.022116
      0.80354      0.27316     10.26625        -0.113215     -0.008531     -0.035853
      2.94701      2.33916      6.28181         0.005295      0.007913      0.035989
      2.90191      1.80831     12.92593        -0.014971      0.020968     -0.030055
      1.51405      2.61122      2.51433         0.000612      0.037480      0.011319
      1.53129      2.68814      9.71572        -0.029606     -0.172060     -0.068231
      4.08418      4.76374      6.26957         0.020798     -0.068491     -0.006032
      3.51681      4.23680     13.93381         0.000650      0.038775     -0.016149
      4.54227      3.00340      4.30632         0.032750     -0.020488      0.011424
      4.37915      3.64663     11.25426        -0.488861     -0.670511      1.154797
      2.17960      4.23687      4.54798        -0.038112      0.019970      0.020562
      1.95057      3.96712     12.01928         0.013024      0.004567      0.001966
      2.61443      0.67776      8.34077         0.027535     -0.005346     -0.014704
      1.47988      0.66379     14.94099        -0.004122      0.008899     -0.001768
      0.14594      1.40314      7.86828        -0.037190      0.026307     -0.022957
      8.74257      2.23289     15.43031        -0.007664      0.008868      0.008455
      0.50429      5.06347      2.56386        -0.008893     -0.017409      0.023406
      0.70026      5.12930     10.09721        -0.298865      0.181122     -0.496662
      3.01379      7.22496      6.27768        -0.012997      0.050624     -0.007668
      3.72474      6.70705     13.26455         0.054539     -0.007278      0.017198
      1.62502      7.42434      2.49227         0.003354      0.006638      0.023987
      1.41301      7.57706      9.64875        -0.039583      0.134325      0.033570
      4.11910      9.66193      6.27926         0.020883     -0.024054      0.025465
      3.68259      9.21072     13.84596         0.003077     -0.028126     -0.026243
      4.65353      7.88023      4.34164         0.015536      0.004297      0.031844
      4.29534      8.47306     11.32413         0.113819     -0.084621      0.049147
      2.28489      9.10392      4.49575        -0.012248      0.025587      0.034711
      1.83632      8.39198     12.16770         0.050907     -0.058656      0.011056
      2.70938      5.61923      8.39061         0.069044      0.019712     -0.070960
      0.28934      6.25201      7.65414        -0.016709      0.065657     -0.081656
      8.93171      5.20137     15.92813         0.019338      0.004343      0.025731
      5.44646      9.61874      2.44216         0.012166     -0.010823      0.014115
      5.61774      0.77526     10.33697         0.069437     -0.055554      0.256057
      7.97477      1.89250      6.00260        -0.026211      0.024108      0.041150
      7.65955      1.95627     13.02986         0.008408      0.028696     -0.016258
      6.34807      2.30089      2.53032        -0.009513      0.026229      0.006881
      6.42912      3.15709      9.60395         0.086095     -0.052959      0.202371
      8.57548      4.32833      6.63677        -0.010982     -0.087448     -0.032142
      9.02367      4.16007     13.72285         0.016493     -0.001653     -0.006607
      9.51132      3.20221      4.34874         0.052500     -0.032251      0.003818
      9.23204      3.17467     11.40587         1.083992     -0.332801     -1.722041
      6.98899      3.94268      4.55149        -0.045021      0.013046      0.014585
      6.89325      4.23847     12.04757         0.002480      0.001750     -0.001675
      7.40348      0.94330      8.42361        -0.097870      0.025403      0.085403
      6.50493      0.96323     15.23434         0.030455     -0.025777     -0.013800
      4.96210      1.80524      7.91040         0.077562      0.018305      0.095019
      3.83306      1.48141     15.49397        -0.013472      0.018220      0.002267
      5.40975      4.75821      2.47045        -0.008164     -0.002131     -0.008239
      5.73783      5.63544     10.25661        -0.193895      0.060420     -0.329933
      8.05979      6.77225      5.88408        -0.032700      0.040736      0.007964
      8.22086      6.99043     13.69976         0.040656     -0.009906     -0.003414
      6.38818      7.16377      2.51243         0.008957      0.017678      0.013912
      6.32809      8.08806      9.62085        -0.012297      0.127574     -0.046815
      8.67768      9.19784      6.59030         0.012072     -0.022122      0.021671
      8.64731      9.52913     13.90703         0.008119     -0.004082     -0.004060
      9.60864      8.12604      4.27782         0.060679     -0.026575      0.023229
      9.13650      8.06737     11.37972        -0.680371      0.454137      1.614275
      7.09137      8.85605      4.48321        -0.051425      0.036878      0.002641
      6.76715      8.82099     12.15902         0.011510     -0.003253      0.001545
      7.57319      6.05444      8.42243        -0.024287     -0.005526     -0.000862
      6.51150      5.65723     15.13360         0.065035     -0.001608     -0.113792
      5.07830      6.63346      7.82361         0.011814      0.022261     -0.042780
      4.06850      5.72461     15.92373         0.354480     -0.152510      0.118420
      5.56150      3.37748     16.13595         0.074555     -0.071392     -0.010815
      5.25149      2.54265     13.57668         0.002722     -0.036989     -0.056687
      8.05789      7.55987     16.35117         0.009356     -0.008560      0.019391
      1.18201      3.57652     15.79800        -0.003218     -0.020321     -0.000846
      1.72339      6.25821     14.80249        -0.034107      0.078430     -0.010112
      5.94499      5.36455     17.79369        -0.101399      0.166130      0.108942
      3.52384      6.77142     18.71644         0.762621     -0.394078      0.338607
      1.01464      1.08523      2.51103         0.002795     -0.016310     -0.013334
      1.95568      2.89529      1.69761         0.007071     -0.015330     -0.005019
      0.94436      5.95778      2.56480         0.010461      0.012166     -0.011767
      2.05618      7.67303      1.65822        -0.000268     -0.016103      0.001291
      5.78160      0.81113      2.52924         0.002022     -0.015313     -0.027481
      6.72430      2.56641      1.67514         0.000105     -0.011981      0.004175
      5.78424      5.68039      2.53562         0.012773      0.019734     -0.010579
      6.77779      7.41649      1.65929         0.003850     -0.018369      0.005103
      5.99875      2.17762     13.05131         0.006192     -0.010855     -0.021568
      0.79495      0.10945     14.51881        -0.015565     -0.006445     -0.003774
      7.47048      8.32874     16.26687        -0.004210      0.003807     -0.000430
      1.46979      2.64217     15.85246        -0.001482      0.016831      0.001028
      1.27129      5.93811     15.60109         0.057751     -0.038114      0.116658
      6.87969      5.25158     18.03268        -0.016578      0.039740      0.068574
      4.39326      6.28354     18.76474        -0.826293      0.498907     -0.080824
      3.34047      6.78217     17.76251         0.000720     -0.023408     -0.118636
 -----------------------------------------------------------------------------------
    total drift:                                0.103676      0.028371     -0.006737


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1935467363 eV

  energy  without entropy=     -847.2051425792  energy(sigma->0) =     -847.19741202
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.969   0.492   2.083
   11        0.627   0.983   0.505   2.115
   12        0.620   0.980   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.621   0.980   0.511   2.112
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.224
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.945   0.470   2.034
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.941
   29        0.624   0.959   0.477   2.060
   30        0.627   0.976   0.493   2.096
   31        0.624   0.969   0.490   2.083
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.000   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.005   0.006   4.249
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.988   0.005   4.228
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.233   2.997   0.005   4.235
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.229
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.952   0.006   4.198
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   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        1.238   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.221
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.975   0.005   4.209
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.240   2.986   0.006   4.233
   93        1.231   3.007   0.005   4.242
   94        1.238   2.965   0.006   4.209
   95        1.232   2.992   0.005   4.230
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.959   0.011   4.214
   99        1.243   2.964   0.011   4.217
  100        1.240   2.967   0.010   4.217
  101        1.250   2.924   0.015   4.189
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.151   0.006   0.000   0.158
  116        0.149   0.005   0.000   0.154
  117        0.157   0.006   0.000   0.164
--------------------------------------------------
tot         108.13  239.31   16.12  363.56
 

 total amount of memory used by VASP MPI-rank0   426146. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12080. 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):     1022.265
                            User time (sec):      840.826
                          System time (sec):      181.438
                         Elapsed time (sec):     1023.502
  
                   Maximum memory used (kb):      942288.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       301981
                          Major page faults:            0
                 Voluntary context switches:        22567