./iterations/neb0_image01_iter21_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  02:25:34
 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  0.609-  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 1.68
   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  0.331  0.589  0.618-  39 1.62  99 1.63  51 1.64  94 1.67
  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  0.347  0.838  0.539-  51 1.62  57 1.63  55 1.63  59 1.63
  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  47 1.65  76 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  0.352  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  0.817  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  0.217  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.567  0.515  0.695-  92 1.63 100 1.64  95 1.64  94 1.66
  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  0.360  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 1.68
  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  0.898  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  0.380  0.688  0.565-  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  0.862  0.519-  12 1.63  14 1.63
  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  0.916  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  0.843  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  0.667  0.581  0.646-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.417  0.588  0.679-  31 1.66  10 1.67
  95  0.570  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  0.175  0.641  0.631- 114 0.97  10 1.63
 100  0.612  0.548  0.760- 115 0.97  31 1.64
 101  0.360  0.696  0.800- 116 0.96 117 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  0.615  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.766  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  0.708  0.539  0.771- 100 0.97
 116  0.446  0.647  0.800- 101 0.96
 117  0.342  0.696  0.758- 101 1.00
 
  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
     0.302363470  0.087573790  0.608534830
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346047720  0.344493330  0.536166900
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.330667560  0.588759190  0.618112030
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347135340  0.838169540  0.539261160
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814748520  0.120998360  0.616725830
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.839980640  0.352372960  0.535812020
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817161450  0.654819440  0.649843090
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842829650  0.855001880  0.544387510
     0.965160280  0.385527140  0.651265290
     0.543277320  0.216555260  0.647775440
     0.566542130  0.515042240  0.694567240
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297733390  0.185686020  0.551807540
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360156780  0.435243930  0.594593040
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200069840  0.407243730  0.513020390
     0.268303470  0.069554680  0.356021960
     0.152162800  0.067851240  0.637923360
     0.014977020  0.143995640  0.335854020
     0.897536550  0.228805740  0.658638670
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.380210830  0.688092640  0.565472480
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377995290  0.945176130  0.591018320
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188132330  0.861896470  0.519440210
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916490350  0.533732740  0.679970560
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.785917420  0.200587440  0.556176700
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.925962020  0.426578960  0.585732350
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707249450  0.434844730  0.514284540
     0.759774050  0.096805540  0.359557990
     0.667728030  0.098921930  0.650422520
     0.509230030  0.185260820  0.337651730
     0.393299660  0.152375600  0.661493640
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.842661510  0.717089130  0.584849910
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887177410  0.977643570  0.593678120
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694323970  0.905217300  0.519005980
     0.777189760  0.621330640  0.359507640
     0.666988010  0.581292410  0.646129560
     0.521155360  0.680751250  0.333947090
     0.417235760  0.588032440  0.679388710
     0.569960490  0.347171470  0.689008960
     0.538901050  0.261457510  0.579680000
     0.827223310  0.776311930  0.698078670
     0.120996550  0.367199740  0.674421700
     0.174830450  0.641302750  0.630879650
     0.612033080  0.548221730  0.760453700
     0.360368060  0.696290790  0.800325540
     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
     0.615320280  0.223395690  0.557273570
     0.081978870  0.011117440  0.619743910
     0.766193290  0.854744640  0.694196020
     0.150698850  0.271424670  0.676694500
     0.130057770  0.609462660  0.665559910
     0.707923050  0.538813720  0.770750030
     0.446091330  0.646982670  0.799951910
     0.342358720  0.695977440  0.758110800

  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
   0.30236347  0.08757379  0.60853483
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34604772  0.34449333  0.53616690
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33066756  0.58875919  0.61811203
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34713534  0.83816954  0.53926116
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81474852  0.12099836  0.61672583
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.83998064  0.35237296  0.53581202
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81716145  0.65481944  0.64984309
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84282965  0.85500188  0.54438751
   0.96516028  0.38552714  0.65126529
   0.54327732  0.21655526  0.64777544
   0.56654213  0.51504224  0.69456724
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29773339  0.18568602  0.55180754
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36015678  0.43524393  0.59459304
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20006984  0.40724373  0.51302039
   0.26830347  0.06955468  0.35602196
   0.15216280  0.06785124  0.63792336
   0.01497702  0.14399564  0.33585402
   0.89753655  0.22880574  0.65863867
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38021083  0.68809264  0.56547248
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37799529  0.94517613  0.59101832
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18813233  0.86189647  0.51944021
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91649035  0.53373274  0.67997056
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78591742  0.20058744  0.55617670
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92596202  0.42657896  0.58573235
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70724945  0.43484473  0.51428454
   0.75977405  0.09680554  0.35955799
   0.66772803  0.09892193  0.65042252
   0.50923003  0.18526082  0.33765173
   0.39329966  0.15237560  0.66149364
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84266151  0.71708913  0.58484991
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88717741  0.97764357  0.59367812
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69432397  0.90521730  0.51900598
   0.77718976  0.62133064  0.35950764
   0.66698801  0.58129241  0.64612956
   0.52115536  0.68075125  0.33394709
   0.41723576  0.58803244  0.67938871
   0.56996049  0.34717147  0.68900896
   0.53890105  0.26145751  0.57968000
   0.82722331  0.77631193  0.69807867
   0.12099655  0.36719974  0.67442170
   0.17483045  0.64130275  0.63087965
   0.61203308  0.54822173  0.76045370
   0.36036806  0.69629079  0.80032554
   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
   0.61532028  0.22339569  0.55727357
   0.08197887  0.01111744  0.61974391
   0.76619329  0.85474464  0.69419602
   0.15069885  0.27142467  0.67669450
   0.13005777  0.60946266  0.66555991
   0.70792305  0.53881372  0.77075003
   0.44609133  0.64698267  0.79995191
   0.34235872  0.69597744  0.75811080
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94632641  0.85334703 14.25655927
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37199972  3.35685325 12.56114656
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.22213052  5.73705795 14.48093084
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38259784  8.16739221 12.63363789
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93917030  1.17904674 14.44845539
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18504015  3.43363488 12.55283254
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96268266  6.38077017 15.22431596
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21280182  8.33141192 12.75373638
   9.40483062  3.75669982 15.25763481
   5.29386805  2.11018375 15.17587572
   5.52056781  5.01873640 16.27209904
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90120943  1.80938400 12.92757047
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.50948291  4.24115613 13.92993547
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.94954454  3.96831322 12.01887753
   2.61443487  0.67776306  8.34076855
   1.48272302  0.66116419 14.94506434
   0.14594088  1.40313959  7.86828051
   8.74588335  2.22955635 15.43037600
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.70489599  6.70499487 13.24770831
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68330706  9.21009867 13.84618808
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83322163  8.39859501 12.16927902
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93057525  5.20086261 15.93013269
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65823083  1.95458820 13.02992975
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02287023  4.15672189 13.72235006
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89166496  4.23726620 12.04849363
   7.40348147  0.94330416  8.42360953
   6.50655560  0.96392694 15.23789066
   4.96210037  1.80524071  7.91039668
   3.83243774  1.48479661 15.49726132
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21116341  6.98754595 13.70167654
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64494058  9.52647179 13.90850102
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76571495  8.82072704 12.15910602
   7.57318572  6.05444458  8.42242995
   6.49934461  5.66429926 15.13731657
   5.07830460  6.63345802  7.82360556
   4.06567876  5.72997627 15.91650129
   5.55387740  3.38294990 16.14188143
   5.25122428  2.54772564 13.58055754
   8.06072864  7.56463187 16.35436370
   1.17902910  3.57811177 15.80013577
   1.70360385  6.24905921 14.78004656
   5.96384618  5.34204797 17.81566594
   3.51154169  6.78488027 18.74977065
   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
   5.99587771  2.17683909 13.05562687
   0.79882834  0.10833189 14.51916201
   7.46603260  8.32890529 16.26340221
   1.46845782  2.64484884 15.85338220
   1.26732453  5.93879919 15.59252459
   6.89822873  5.25037331 18.05688506
   4.34685667  6.30440617 18.74101736
   3.33605292  6.78182689 17.76077723
 


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


 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   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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         1345
 Maximum index for augmentation-charges         1353 (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) : 0.4229964E+04  (-0.2386220E+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  =     45800.18780880
  -Hartree energ DENC   =    -75907.36345136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.69439269
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01423014
  eigenvalues    EBANDS =     -1935.60028630
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.96415011 eV

  energy without entropy =     4229.97838025  energy(sigma->0) =     4229.96889349


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4660819E+04  (-0.4557591E+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  =     45800.18780880
  -Hartree energ DENC   =    -75907.36345136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.69439269
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01288632
  eigenvalues    EBANDS =     -6596.44595531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.85440245 eV

  energy without entropy =     -430.86728876  energy(sigma->0) =     -430.85869789


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5125286E+03  (-0.5103271E+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  =     45800.18780880
  -Hartree energ DENC   =    -75907.36345136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.69439269
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01175676
  eigenvalues    EBANDS =     -7108.97338184
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.38295853 eV

  energy without entropy =     -943.39471529  energy(sigma->0) =     -943.38687745


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1221716E+02  (-0.1217220E+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  =     45800.18780880
  -Hartree energ DENC   =    -75907.36345136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.69439269
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01172672
  eigenvalues    EBANDS =     -7121.19050966
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.60011640 eV

  energy without entropy =     -955.61184312  energy(sigma->0) =     -955.60402531


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3958683E+00  (-0.3953384E+00)
 number of electron     559.9999766 magnetization 
 augmentation part       51.8800837 magnetization 

 Broyden mixing:
  rms(total) = 0.81218E+01    rms(broyden)= 0.81162E+01
  rms(prec ) = 0.84335E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -75907.36345136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.69439269
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01172124
  eigenvalues    EBANDS =     -7121.58637248
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.99598469 eV

  energy without entropy =     -956.00770594  energy(sigma->0) =     -955.99989178


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080355E+03  (-0.4711822E+02)
 number of electron     559.9999811 magnetization 
 augmentation part       42.2319647 magnetization 

 Broyden mixing:
  rms(total) = 0.37622E+01    rms(broyden)= 0.37599E+01
  rms(prec ) = 0.37949E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1340
  1.1340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77212.40201216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.66567984
  PAW double counting   =     45898.58183744   -45501.93243811
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5768.79015668
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.96051407 eV

  energy without entropy =     -847.97210988  energy(sigma->0) =     -847.96437934


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4595617E+00  (-0.1435836E+01)
 number of electron     559.9999814 magnetization 
 augmentation part       41.5566755 magnetization 

 Broyden mixing:
  rms(total) = 0.14616E+01    rms(broyden)= 0.14614E+01
  rms(prec ) = 0.14896E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2788
  1.2788  1.2788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77420.09470962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.78134875
  PAW double counting   =     65526.48381163   -65129.48648845
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5572.10149028
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.50095235 eV

  energy without entropy =     -847.51254818  energy(sigma->0) =     -847.50481763


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3346265E+00  (-0.9598647E-01)
 number of electron     559.9999812 magnetization 
 augmentation part       41.7689306 magnetization 

 Broyden mixing:
  rms(total) = 0.59299E+00    rms(broyden)= 0.59297E+00
  rms(prec ) = 0.61024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5581
  1.0864  1.0864  2.5015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77517.47529554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.76725991
  PAW double counting   =     75567.81517525   -75170.87067379
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5478.31936728
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16632582 eV

  energy without entropy =     -847.17792166  energy(sigma->0) =     -847.17019110


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4415904E-01  (-0.4113531E-01)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6945666 magnetization 

 Broyden mixing:
  rms(total) = 0.85646E-01    rms(broyden)= 0.85601E-01
  rms(prec ) = 0.96092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  2.5219  1.0367  1.0367  1.4010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77641.68792540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.67652596
  PAW double counting   =     83400.63272892   -83004.25784463
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5359.40222727
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12216679 eV

  energy without entropy =     -847.13376262  energy(sigma->0) =     -847.12603206


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6747580E-02  (-0.7076629E-02)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6519904 magnetization 

 Broyden mixing:
  rms(total) = 0.59165E-01    rms(broyden)= 0.59137E-01
  rms(prec ) = 0.67312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  2.5546  1.6615  1.0266  1.0266  0.6529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77664.69717485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.22468570
  PAW double counting   =     82967.13381630   -82570.72300476
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5336.98381238
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12891437 eV

  energy without entropy =     -847.14051020  energy(sigma->0) =     -847.13277964


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4488714E-04  (-0.6462165E-03)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6650932 magnetization 

 Broyden mixing:
  rms(total) = 0.33377E-01    rms(broyden)= 0.33374E-01
  rms(prec ) = 0.42145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.5045  2.2559  1.0286  1.0286  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77675.48501343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33107047
  PAW double counting   =     82754.07942036   -82357.58716359
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5326.38375894
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12886948 eV

  energy without entropy =     -847.14046532  energy(sigma->0) =     -847.13273476


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1459115E-02  (-0.6893003E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6657152 magnetization 

 Broyden mixing:
  rms(total) = 0.11599E-01    rms(broyden)= 0.11587E-01
  rms(prec ) = 0.20636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5059
  2.9612  2.5209  1.1484  1.1484  0.9022  0.9301  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77692.46450106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47173005
  PAW double counting   =     82433.86135559   -82037.30223606
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5309.61325274
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13032859 eV

  energy without entropy =     -847.14192443  energy(sigma->0) =     -847.13419387


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3308259E-02  (-0.4341548E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6707497 magnetization 

 Broyden mixing:
  rms(total) = 0.13342E-01    rms(broyden)= 0.13336E-01
  rms(prec ) = 0.17425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5052
  3.1299  2.5416  1.1531  1.1531  1.1474  1.1474  0.8846  0.8846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77705.07826406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54321934
  PAW double counting   =     82336.92017287   -81940.31308376
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5297.12225687
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13363685 eV

  energy without entropy =     -847.14523269  energy(sigma->0) =     -847.13750213


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.3900716E-02  (-0.2819508E-03)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6701591 magnetization 

 Broyden mixing:
  rms(total) = 0.92938E-02    rms(broyden)= 0.92853E-02
  rms(prec ) = 0.12145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6044
  3.4891  2.4434  2.2277  1.1548  1.1548  0.8918  1.0319  1.0232  1.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77712.27743566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56878097
  PAW double counting   =     82386.48139973   -81989.87437210
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5289.95248613
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13753757 eV

  energy without entropy =     -847.14913341  energy(sigma->0) =     -847.14140285


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.4848720E-02  (-0.1273034E-03)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6678998 magnetization 

 Broyden mixing:
  rms(total) = 0.38242E-02    rms(broyden)= 0.38179E-02
  rms(prec ) = 0.55017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  4.8116  2.7706  2.4839  1.0840  1.0840  1.0847  1.0847  0.9261  0.9261  0.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77720.93405912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60459395
  PAW double counting   =     82485.25290653   -82088.65455618
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5281.32784710
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14238629 eV

  energy without entropy =     -847.15398213  energy(sigma->0) =     -847.14625157


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2114273E-02  (-0.3849002E-04)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6668401 magnetization 

 Broyden mixing:
  rms(total) = 0.37024E-02    rms(broyden)= 0.37012E-02
  rms(prec ) = 0.43611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7142
  5.3169  2.8326  2.4688  1.0276  1.0276  1.2138  1.0248  1.0248  1.1181  0.9519
  0.8490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77724.87165047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60794796
  PAW double counting   =     82498.54537436   -82101.95038165
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.39236640
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14450056 eV

  energy without entropy =     -847.15609640  energy(sigma->0) =     -847.14836584


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1024908E-02  (-0.2194048E-04)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6670778 magnetization 

 Broyden mixing:
  rms(total) = 0.26137E-02    rms(broyden)= 0.26118E-02
  rms(prec ) = 0.30727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7233
  5.6444  2.8348  2.4576  1.3212  1.3212  1.2726  1.0574  1.0574  0.8670  0.8670
  0.9896  0.9896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77725.94164307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60283527
  PAW double counting   =     82484.06783074   -82087.47344510
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.31767894
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14552547 eV

  energy without entropy =     -847.15712131  energy(sigma->0) =     -847.14939075


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




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



 eigenvalue-minimisations  :  2382
 total energy-change (2. order) :-0.7029640E-03  (-0.2766014E-05)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6673121 magnetization 

 Broyden mixing:
  rms(total) = 0.13940E-02    rms(broyden)= 0.13938E-02
  rms(prec ) = 0.17610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8699
  6.8718  3.2430  2.5223  2.5000  0.9639  0.9639  1.1758  1.1758  1.0499  1.0499
  0.8647  0.9638  0.9638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77726.61845812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60009442
  PAW double counting   =     82473.93269859   -82077.33917486
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.63796409
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14622843 eV

  energy without entropy =     -847.15782427  energy(sigma->0) =     -847.15009371


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5663458E-03  (-0.4312713E-05)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6676345 magnetization 

 Broyden mixing:
  rms(total) = 0.73190E-03    rms(broyden)= 0.73109E-03
  rms(prec ) = 0.87331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8545
  7.1067  3.3953  2.5978  2.4852  1.2363  1.2363  0.9822  0.9822  1.0254  1.0254
  0.8624  0.8624  1.0828  1.0828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77727.34253231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59755085
  PAW double counting   =     82466.32103313   -82069.72833234
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.91108973
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14679478 eV

  energy without entropy =     -847.15839062  energy(sigma->0) =     -847.15066006


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.8897184E-04  (-0.3259827E-05)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6673639 magnetization 

 Broyden mixing:
  rms(total) = 0.69956E-03    rms(broyden)= 0.69839E-03
  rms(prec ) = 0.77661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8087
  7.3196  3.5009  2.7911  2.4797  1.2592  1.2592  0.9778  0.9778  1.1194  1.1194
  0.9314  0.9314  0.9318  0.8395  0.6919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77727.47100517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60024108
  PAW double counting   =     82468.16676288   -82071.57376725
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.78569092
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14688375 eV

  energy without entropy =     -847.15847959  energy(sigma->0) =     -847.15074903


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3459318E-04  (-0.3286327E-06)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6675015 magnetization 

 Broyden mixing:
  rms(total) = 0.60151E-03    rms(broyden)= 0.60147E-03
  rms(prec ) = 0.65220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8161
  7.4202  3.7035  2.8118  2.4450  1.5998  1.2531  1.2531  1.0532  1.0532  0.8619
  0.8952  0.8952  0.9770  0.9770  0.9294  0.9294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77727.51177788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60001530
  PAW double counting   =     82467.49268360   -82070.89865676
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.74575825
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14691834 eV

  energy without entropy =     -847.15851418  energy(sigma->0) =     -847.15078362


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2179545E-04  (-0.2168968E-06)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6675511 magnetization 

 Broyden mixing:
  rms(total) = 0.28060E-03    rms(broyden)= 0.28049E-03
  rms(prec ) = 0.31676E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8946
  7.7889  4.6405  2.9175  2.5004  2.2037  1.2410  1.2410  0.9790  0.9790  0.9725
  0.9725  1.0124  1.0124  1.0215  1.0215  0.8520  0.8520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77727.55368120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60050719
  PAW double counting   =     82469.67992493   -82073.08531591
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.70495078
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14694014 eV

  energy without entropy =     -847.15853598  energy(sigma->0) =     -847.15080542


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.9608841E-05  (-0.1751564E-06)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6675511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45800.18780880
  -Hartree energ DENC   =    -77727.61409530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60118248
  PAW double counting   =     82470.15255934   -82073.55769400
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.64547791
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14694975 eV

  energy without entropy =     -847.15854559  energy(sigma->0) =     -847.15081503


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




 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 -90.2986       2 -90.2926       3 -90.2442       4 -89.9434       5 -90.0515
       6 -90.2121       7 -90.4121       8 -90.1728       9 -90.2335      10 -90.2204
      11 -89.9142      12 -90.4317      13 -90.1990      14 -90.3612      15 -90.4529
      16 -90.2738      17 -91.1909      18 -89.9597      19 -90.3925      20 -90.1837
      21 -90.4762      22 -90.2376      23 -90.1646      24 -90.6765      25 -89.9371
      26 -90.5814      27 -90.1772      28 -91.2086      29 -90.7908      30 -90.7038
      31 -90.5802      32 -75.4287      33 -76.3034      34 -76.1433      35 -75.9954
      36 -76.4442      37 -76.1127      38 -76.1351      39 -75.9371      40 -76.0523
      41 -76.2228      42 -76.0600      43 -75.6931      44 -76.1883      45 -76.3130
      46 -76.1882      47 -76.7563      48 -75.4583      49 -75.9589      50 -76.0943
      51 -76.2052      52 -76.4083      53 -76.2080      54 -76.1514      55 -76.2206
      56 -76.0391      57 -76.3436      58 -76.0389      59 -76.3618      60 -76.1111
      61 -76.0640      62 -76.5263      63 -75.4607      64 -76.5126      65 -76.1256
      66 -76.9425      67 -76.4997      68 -76.4269      69 -76.1089      70 -76.6014
      71 -76.0624      72 -76.3708      73 -76.0475      74 -76.5511      75 -76.2679
      76 -76.7810      77 -76.2845      78 -76.3919      79 -75.4878      80 -76.1075
      81 -76.0800      82 -76.5224      83 -76.4804      84 -76.2419      85 -76.1519
      86 -76.9507      87 -76.0373      88 -76.5359      89 -76.0292      90 -76.4982
      91 -76.1729      92 -76.3244      93 -76.1827      94 -76.2659      95 -76.6117
      96 -76.6011      97 -76.3052      98 -76.4014      99 -76.0725     100 -76.5322
     101 -74.7967     102 -38.9165     103 -40.6533     104 -38.9520     105 -40.6011
     106 -38.9341     107 -40.7056     108 -38.9630     109 -40.6828     110 -40.5019
     111 -40.3266     112 -40.5567     113 -40.2953     114 -40.1983     115 -40.8051
     116 -38.8636     117 -38.4817
 
 
 
 E-fermi :  -1.2742     XC(G=0):  -6.1525     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4463      2.00000
      2     -21.8740      2.00000
      3     -21.8634      2.00000
      4     -21.7346      2.00000
      5     -21.6378      2.00000
      6     -21.6099      2.00000
      7     -21.5607      2.00000
      8     -21.4732      2.00000
      9     -21.4582      2.00000
     10     -21.4037      2.00000
     11     -21.3807      2.00000
     12     -21.3566      2.00000
     13     -21.2970      2.00000
     14     -21.2284      2.00000
     15     -21.1302      2.00000
     16     -21.1106      2.00000
     17     -21.0962      2.00000
     18     -21.0812      2.00000
     19     -21.0481      2.00000
     20     -21.0126      2.00000
     21     -20.9507      2.00000
     22     -20.8817      2.00000
     23     -20.8699      2.00000
     24     -20.7774      2.00000
     25     -20.7683      2.00000
     26     -20.7424      2.00000
     27     -20.6436      2.00000
     28     -20.5713      2.00000
     29     -20.5463      2.00000
     30     -20.5051      2.00000
     31     -20.4893      2.00000
     32     -20.4117      2.00000
     33     -20.3929      2.00000
     34     -20.3609      2.00000
     35     -20.3336      2.00000
     36     -20.3235      2.00000
     37     -20.3036      2.00000
     38     -20.2563      2.00000
     39     -20.1764      2.00000
     40     -20.1603      2.00000
     41     -20.1429      2.00000
     42     -20.1281      2.00000
     43     -20.1230      2.00000
     44     -20.0713      2.00000
     45     -20.0633      2.00000
     46     -20.0276      2.00000
     47     -19.9946      2.00000
     48     -19.9704      2.00000
     49     -19.9548      2.00000
     50     -19.9442      2.00000
     51     -19.9105      2.00000
     52     -19.8995      2.00000
     53     -19.8797      2.00000
     54     -19.8497      2.00000
     55     -19.8416      2.00000
     56     -19.8064      2.00000
     57     -19.7997      2.00000
     58     -19.7730      2.00000
     59     -19.7576      2.00000
     60     -19.7300      2.00000
     61     -19.7223      2.00000
     62     -19.6872      2.00000
     63     -19.6812      2.00000
     64     -19.6732      2.00000
     65     -19.6506      2.00000
     66     -19.6443      2.00000
     67     -19.5685      2.00000
     68     -19.5369      2.00000
     69     -19.4918      2.00000
     70     -19.4373      2.00000
     71     -11.7148      2.00000
     72     -11.2901      2.00000
     73     -11.1681      2.00000
     74     -10.9853      2.00000
     75     -10.9343      2.00000
     76     -10.9067      2.00000
     77     -10.8841      2.00000
     78     -10.7730      2.00000
     79     -10.7635      2.00000
     80     -10.7328      2.00000
     81     -10.4975      2.00000
     82     -10.1024      2.00000
     83      -9.9992      2.00000
     84      -9.9787      2.00000
     85      -9.9642      2.00000
     86      -9.9484      2.00000
     87      -9.9310      2.00000
     88      -9.8662      2.00000
     89      -9.8567      2.00000
     90      -9.7252      2.00000
     91      -9.6475      2.00000
     92      -9.5522      2.00000
     93      -9.1554      2.00000
     94      -9.0737      2.00000
     95      -8.9696      2.00000
     96      -8.9310      2.00000
     97      -8.8586      2.00000
     98      -8.8257      2.00000
     99      -8.8114      2.00000
    100      -8.7464      2.00000
    101      -8.7236      2.00000
    102      -8.6546      2.00000
    103      -8.5898      2.00000
    104      -8.5125      2.00000
    105      -8.4689      2.00000
    106      -8.3867      2.00000
    107      -8.3042      2.00000
    108      -8.2369      2.00000
    109      -8.1694      2.00000
    110      -8.1228      2.00000
    111      -8.1114      2.00000
    112      -8.0346      2.00000
    113      -8.0174      2.00000
    114      -7.9874      2.00000
    115      -7.9784      2.00000
    116      -7.9610      2.00000
    117      -7.9391      2.00000
    118      -7.9171      2.00000
    119      -7.8855      2.00000
    120      -7.8791      2.00000
    121      -7.8653      2.00000
    122      -7.8356      2.00000
    123      -7.8084      2.00000
    124      -7.7765      2.00000
    125      -7.7243      2.00000
    126      -7.6881      2.00000
    127      -7.6732      2.00000
    128      -7.6286      2.00000
    129      -7.5969      2.00000
    130      -7.5414      2.00000
    131      -7.5281      2.00000
    132      -7.4758      2.00000
    133      -7.4664      2.00000
    134      -7.4194      2.00000
    135      -7.4123      2.00000
    136      -7.3596      2.00000
    137      -7.2704      2.00000
    138      -7.2352      2.00000
    139      -7.1520      2.00000
    140      -6.9629      2.00000
    141      -6.9345      2.00000
    142      -6.6664      2.00000
    143      -6.2413      2.00000
    144      -6.0211      2.00000
    145      -5.9625      2.00000
    146      -5.8116      2.00000
    147      -5.7440      2.00000
    148      -5.7399      2.00000
    149      -5.6843      2.00000
    150      -5.6610      2.00000
    151      -5.6200      2.00000
    152      -5.6098      2.00000
    153      -5.5562      2.00000
    154      -5.5168      2.00000
    155      -5.4992      2.00000
    156      -5.4678      2.00000
    157      -5.4477      2.00000
    158      -5.4363      2.00000
    159      -5.3921      2.00000
    160      -5.3842      2.00000
    161      -5.3717      2.00000
    162      -5.3559      2.00000
    163      -5.3463      2.00000
    164      -5.3073      2.00000
    165      -5.2344      2.00000
    166      -5.2343      2.00000
    167      -5.2020      2.00000
    168      -5.1703      2.00000
    169      -5.0955      2.00000
    170      -5.0593      2.00000
    171      -5.0441      2.00000
    172      -5.0306      2.00000
    173      -5.0125      2.00000
    174      -4.9901      2.00000
    175      -4.9774      2.00000
    176      -4.9376      2.00000
    177      -4.9116      2.00000
    178      -4.8968      2.00000
    179      -4.8614      2.00000
    180      -4.8495      2.00000
    181      -4.8300      2.00000
    182      -4.8202      2.00000
    183      -4.8030      2.00000
    184      -4.7923      2.00000
    185      -4.7337      2.00000
    186      -4.7183      2.00000
    187      -4.6983      2.00000
    188      -4.6907      2.00000
    189      -4.6787      2.00000
    190      -4.6741      2.00000
    191      -4.6358      2.00000
    192      -4.6028      2.00000
    193      -4.5801      2.00000
    194      -4.5731      2.00000
    195      -4.5312      2.00000
    196      -4.5041      2.00000
    197      -4.4941      2.00000
    198      -4.4590      2.00000
    199      -4.4432      2.00000
    200      -4.4278      2.00000
    201      -4.3924      2.00000
    202      -4.3781      2.00000
    203      -4.3494      2.00000
    204      -4.3268      2.00000
    205      -4.3135      2.00000
    206      -4.2880      2.00000
    207      -4.2755      2.00000
    208      -4.2453      2.00000
    209      -4.2399      2.00000
    210      -4.2093      2.00000
    211      -4.1809      2.00000
    212      -4.1540      2.00000
    213      -4.1327      2.00000
    214      -4.1065      2.00000
    215      -4.0757      2.00000
    216      -4.0482      2.00000
    217      -4.0173      2.00000
    218      -3.9717      2.00000
    219      -3.9636      2.00000
    220      -3.9338      2.00000
    221      -3.9084      2.00000
    222      -3.8996      2.00000
    223      -3.8562      2.00000
    224      -3.8536      2.00000
    225      -3.8404      2.00000
    226      -3.8206      2.00000
    227      -3.8032      2.00000
    228      -3.7747      2.00000
    229      -3.7393      2.00000
    230      -3.7264      2.00000
    231      -3.7055      2.00000
    232      -3.6920      2.00000
    233      -3.6671      2.00000
    234      -3.6476      2.00000
    235      -3.6047      2.00000
    236      -3.6025      2.00000
    237      -3.5722      2.00000
    238      -3.5552      2.00000
    239      -3.5369      2.00000
    240      -3.4991      2.00000
    241      -3.4892      2.00000
    242      -3.4684      2.00000
    243      -3.4410      2.00000
    244      -3.4386      2.00000
    245      -3.4163      2.00000
    246      -3.3878      2.00000
    247      -3.3772      2.00000
    248      -3.3377      2.00000
    249      -3.3265      2.00000
    250      -3.3057      2.00000
    251      -3.2887      2.00000
    252      -3.2588      2.00000
    253      -3.2356      2.00000
    254      -3.2133      2.00000
    255      -3.1930      2.00000
    256      -3.1691      2.00000
    257      -3.1508      2.00000
    258      -3.1301      2.00000
    259      -3.0973      2.00000
    260      -3.0794      2.00000
    261      -3.0721      2.00000
    262      -3.0486      2.00000
    263      -3.0251      2.00000
    264      -3.0012      2.00000
    265      -2.9929      2.00000
    266      -2.9776      2.00000
    267      -2.9610      2.00000
    268      -2.9414      2.00000
    269      -2.8628      2.00000
    270      -2.8358      2.00000
    271      -2.8004      2.00000
    272      -2.7437      2.00000
    273      -2.7097      2.00000
    274      -2.6840      2.00000
    275      -2.6498      2.00000
    276      -2.5519      2.00000
    277      -2.4932      2.00000
    278      -2.4517      2.00000
    279      -2.4156      2.00000
    280      -1.4426      1.99994
    281       2.5373     -0.00000
    282       3.1421     -0.00000
    283       3.6202     -0.00000
    284       3.9871     -0.00000
    285       4.3697      0.00000
    286       4.4710      0.00000
    287       4.5008      0.00000
    288       4.5601      0.00000
    289       4.6015      0.00000
    290       4.7991      0.00000
    291       4.8320      0.00000
    292       5.0664      0.00000
    293       5.1650      0.00000
    294       5.1980      0.00000
    295       5.2434      0.00000
    296       5.2951      0.00000
    297       5.3644      0.00000
    298       5.3725      0.00000
    299       5.4312      0.00000
    300       5.4804      0.00000
    301       5.5880      0.00000
    302       5.6334      0.00000
    303       5.7025      0.00000
    304       5.7110      0.00000
    305       5.8514      0.00000
    306       5.9082      0.00000
    307       5.9734      0.00000
    308       6.0151      0.00000
    309       6.0756      0.00000
    310       6.1055      0.00000
    311       6.1917      0.00000
    312       6.2286      0.00000
    313       6.2438      0.00000
    314       6.2589      0.00000
    315       6.3407      0.00000
    316       6.3545      0.00000
    317       6.3703      0.00000
    318       6.4175      0.00000
    319       6.4485      0.00000
    320       6.5194      0.00000
    321       6.5377      0.00000
    322       6.5522      0.00000
    323       6.5666      0.00000
    324       6.5889      0.00000
    325       6.6358      0.00000
    326       6.6519      0.00000
    327       6.6643      0.00000
    328       6.7587      0.00000
    329       6.7658      0.00000
    330       6.8072      0.00000
    331       6.8231      0.00000
    332       6.8411      0.00000
    333       6.8598      0.00000
    334       6.8792      0.00000
    335       6.8840      0.00000
    336       6.9258      0.00000
    337       6.9933      0.00000
    338       7.0096      0.00000
    339       7.0720      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4293      2.00000
      2     -21.9478      2.00000
      3     -21.7980      2.00000
      4     -21.6988      2.00000
      5     -21.6887      2.00000
      6     -21.5893      2.00000
      7     -21.5467      2.00000
      8     -21.5073      2.00000
      9     -21.4244      2.00000
     10     -21.3760      2.00000
     11     -21.3468      2.00000
     12     -21.3095      2.00000
     13     -21.2911      2.00000
     14     -21.2827      2.00000
     15     -21.2534      2.00000
     16     -21.2306      2.00000
     17     -21.2002      2.00000
     18     -21.1687      2.00000
     19     -20.9983      2.00000
     20     -20.9594      2.00000
     21     -20.8553      2.00000
     22     -20.8202      2.00000
     23     -20.8177      2.00000
     24     -20.7755      2.00000
     25     -20.6994      2.00000
     26     -20.6724      2.00000
     27     -20.6430      2.00000
     28     -20.5967      2.00000
     29     -20.5820      2.00000
     30     -20.5476      2.00000
     31     -20.4705      2.00000
     32     -20.4352      2.00000
     33     -20.4082      2.00000
     34     -20.3521      2.00000
     35     -20.3118      2.00000
     36     -20.2909      2.00000
     37     -20.2346      2.00000
     38     -20.2272      2.00000
     39     -20.2060      2.00000
     40     -20.1937      2.00000
     41     -20.1493      2.00000
     42     -20.1156      2.00000
     43     -20.1034      2.00000
     44     -20.0638      2.00000
     45     -20.0262      2.00000
     46     -20.0141      2.00000
     47     -20.0051      2.00000
     48     -19.9821      2.00000
     49     -19.9660      2.00000
     50     -19.9588      2.00000
     51     -19.9153      2.00000
     52     -19.9101      2.00000
     53     -19.8815      2.00000
     54     -19.8679      2.00000
     55     -19.8425      2.00000
     56     -19.8141      2.00000
     57     -19.8068      2.00000
     58     -19.7661      2.00000
     59     -19.7522      2.00000
     60     -19.7413      2.00000
     61     -19.7282      2.00000
     62     -19.7209      2.00000
     63     -19.7171      2.00000
     64     -19.6818      2.00000
     65     -19.6608      2.00000
     66     -19.6397      2.00000
     67     -19.5594      2.00000
     68     -19.5356      2.00000
     69     -19.4918      2.00000
     70     -19.4374      2.00000
     71     -11.5037      2.00000
     72     -11.3780      2.00000
     73     -11.2108      2.00000
     74     -11.0768      2.00000
     75     -10.9845      2.00000
     76     -10.9167      2.00000
     77     -10.6963      2.00000
     78     -10.6501      2.00000
     79     -10.5925      2.00000
     80     -10.5738      2.00000
     81     -10.5647      2.00000
     82     -10.5075      2.00000
     83     -10.4223      2.00000
     84     -10.3488      2.00000
     85     -10.0192      2.00000
     86      -9.9524      2.00000
     87      -9.8691      2.00000
     88      -9.7721      2.00000
     89      -9.6629      2.00000
     90      -9.3306      2.00000
     91      -9.2622      2.00000
     92      -9.2133      2.00000
     93      -9.1806      2.00000
     94      -9.1611      2.00000
     95      -9.1562      2.00000
     96      -9.1087      2.00000
     97      -9.0711      2.00000
     98      -8.9383      2.00000
     99      -8.8201      2.00000
    100      -8.7743      2.00000
    101      -8.7307      2.00000
    102      -8.6666      2.00000
    103      -8.6081      2.00000
    104      -8.5377      2.00000
    105      -8.4715      2.00000
    106      -8.3536      2.00000
    107      -8.2446      2.00000
    108      -8.2379      2.00000
    109      -8.1446      2.00000
    110      -8.1173      2.00000
    111      -8.0819      2.00000
    112      -8.0258      2.00000
    113      -8.0214      2.00000
    114      -8.0129      2.00000
    115      -7.9888      2.00000
    116      -7.9508      2.00000
    117      -7.9171      2.00000
    118      -7.9071      2.00000
    119      -7.8704      2.00000
    120      -7.8560      2.00000
    121      -7.8242      2.00000
    122      -7.7987      2.00000
    123      -7.7724      2.00000
    124      -7.7380      2.00000
    125      -7.7279      2.00000
    126      -7.7086      2.00000
    127      -7.6926      2.00000
    128      -7.6546      2.00000
    129      -7.6294      2.00000
    130      -7.5666      2.00000
    131      -7.5566      2.00000
    132      -7.4989      2.00000
    133      -7.4527      2.00000
    134      -7.4266      2.00000
    135      -7.4219      2.00000
    136      -7.4045      2.00000
    137      -7.3260      2.00000
    138      -7.2049      2.00000
    139      -7.1225      2.00000
    140      -6.9541      2.00000
    141      -6.9292      2.00000
    142      -6.7047      2.00000
    143      -6.1703      2.00000
    144      -6.0420      2.00000
    145      -5.9443      2.00000
    146      -5.8319      2.00000
    147      -5.7654      2.00000
    148      -5.7189      2.00000
    149      -5.6940      2.00000
    150      -5.6719      2.00000
    151      -5.6485      2.00000
    152      -5.6102      2.00000
    153      -5.5566      2.00000
    154      -5.5312      2.00000
    155      -5.5062      2.00000
    156      -5.4603      2.00000
    157      -5.4285      2.00000
    158      -5.3784      2.00000
    159      -5.3481      2.00000
    160      -5.3430      2.00000
    161      -5.3242      2.00000
    162      -5.3144      2.00000
    163      -5.2847      2.00000
    164      -5.2436      2.00000
    165      -5.2390      2.00000
    166      -5.2062      2.00000
    167      -5.1829      2.00000
    168      -5.1673      2.00000
    169      -5.1296      2.00000
    170      -5.1153      2.00000
    171      -5.1094      2.00000
    172      -5.0634      2.00000
    173      -5.0531      2.00000
    174      -5.0353      2.00000
    175      -5.0027      2.00000
    176      -4.9886      2.00000
    177      -4.9751      2.00000
    178      -4.9456      2.00000
    179      -4.9190      2.00000
    180      -4.8701      2.00000
    181      -4.8422      2.00000
    182      -4.8343      2.00000
    183      -4.8096      2.00000
    184      -4.7586      2.00000
    185      -4.7473      2.00000
    186      -4.7317      2.00000
    187      -4.6792      2.00000
    188      -4.6724      2.00000
    189      -4.6450      2.00000
    190      -4.6204      2.00000
    191      -4.6043      2.00000
    192      -4.5756      2.00000
    193      -4.5323      2.00000
    194      -4.5145      2.00000
    195      -4.5050      2.00000
    196      -4.4900      2.00000
    197      -4.4711      2.00000
    198      -4.4607      2.00000
    199      -4.4386      2.00000
    200      -4.4255      2.00000
    201      -4.3870      2.00000
    202      -4.3571      2.00000
    203      -4.3497      2.00000
    204      -4.3317      2.00000
    205      -4.2923      2.00000
    206      -4.2847      2.00000
    207      -4.2573      2.00000
    208      -4.2269      2.00000
    209      -4.2223      2.00000
    210      -4.2028      2.00000
    211      -4.1598      2.00000
    212      -4.1462      2.00000
    213      -4.1233      2.00000
    214      -4.1052      2.00000
    215      -4.0785      2.00000
    216      -4.0712      2.00000
    217      -4.0567      2.00000
    218      -4.0489      2.00000
    219      -3.9703      2.00000
    220      -3.9503      2.00000
    221      -3.9064      2.00000
    222      -3.8700      2.00000
    223      -3.8572      2.00000
    224      -3.8536      2.00000
    225      -3.8336      2.00000
    226      -3.8201      2.00000
    227      -3.8121      2.00000
    228      -3.8091      2.00000
    229      -3.7791      2.00000
    230      -3.7337      2.00000
    231      -3.7280      2.00000
    232      -3.7143      2.00000
    233      -3.6704      2.00000
    234      -3.6683      2.00000
    235      -3.6487      2.00000
    236      -3.6178      2.00000
    237      -3.5960      2.00000
    238      -3.5638      2.00000
    239      -3.5370      2.00000
    240      -3.5292      2.00000
    241      -3.5036      2.00000
    242      -3.4864      2.00000
    243      -3.4389      2.00000
    244      -3.4249      2.00000
    245      -3.3805      2.00000
    246      -3.3612      2.00000
    247      -3.3434      2.00000
    248      -3.3257      2.00000
    249      -3.3147      2.00000
    250      -3.2903      2.00000
    251      -3.2784      2.00000
    252      -3.2678      2.00000
    253      -3.2462      2.00000
    254      -3.2082      2.00000
    255      -3.1766      2.00000
    256      -3.1633      2.00000
    257      -3.1290      2.00000
    258      -3.1066      2.00000
    259      -3.0824      2.00000
    260      -3.0745      2.00000
    261      -3.0642      2.00000
    262      -3.0578      2.00000
    263      -3.0369      2.00000
    264      -3.0049      2.00000
    265      -2.9849      2.00000
    266      -2.9747      2.00000
    267      -2.9446      2.00000
    268      -2.9200      2.00000
    269      -2.8743      2.00000
    270      -2.8700      2.00000
    271      -2.8004      2.00000
    272      -2.7788      2.00000
    273      -2.7250      2.00000
    274      -2.6484      2.00000
    275      -2.6234      2.00000
    276      -2.5752      2.00000
    277      -2.5059      2.00000
    278      -2.4583      2.00000
    279      -2.4554      2.00000
    280      -1.4424      1.99958
    281       2.8265     -0.00000
    282       3.5574     -0.00000
    283       3.6651     -0.00000
    284       3.7187     -0.00000
    285       3.9650     -0.00000
    286       4.1752      0.00000
    287       4.3246      0.00000
    288       4.7453      0.00000
    289       4.7586      0.00000
    290       4.7745      0.00000
    291       4.8293      0.00000
    292       4.8475      0.00000
    293       4.9101      0.00000
    294       5.0778      0.00000
    295       5.1467      0.00000
    296       5.2943      0.00000
    297       5.3641      0.00000
    298       5.4478      0.00000
    299       5.5567      0.00000
    300       5.6313      0.00000
    301       5.6737      0.00000
    302       5.7201      0.00000
    303       5.7729      0.00000
    304       5.7817      0.00000
    305       5.8146      0.00000
    306       5.8924      0.00000
    307       5.9876      0.00000
    308       6.0632      0.00000
    309       6.0973      0.00000
    310       6.1255      0.00000
    311       6.1501      0.00000
    312       6.1771      0.00000
    313       6.2485      0.00000
    314       6.2895      0.00000
    315       6.2991      0.00000
    316       6.3586      0.00000
    317       6.4130      0.00000
    318       6.4383      0.00000
    319       6.5133      0.00000
    320       6.5306      0.00000
    321       6.5518      0.00000
    322       6.5935      0.00000
    323       6.6235      0.00000
    324       6.6488      0.00000
    325       6.6682      0.00000
    326       6.7156      0.00000
    327       6.7456      0.00000
    328       6.7630      0.00000
    329       6.7918      0.00000
    330       6.8094      0.00000
    331       6.8295      0.00000
    332       6.8579      0.00000
    333       6.8742      0.00000
    334       6.9089      0.00000
    335       6.9308      0.00000
    336       6.9449      0.00000
    337       6.9720      0.00000
    338       7.0035      0.00000
    339       7.0381      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4346      2.00000
      2     -21.8796      2.00000
      3     -21.8303      2.00000
      4     -21.7445      2.00000
      5     -21.7094      2.00000
      6     -21.5661      2.00000
      7     -21.5412      2.00000
      8     -21.4858      2.00000
      9     -21.4442      2.00000
     10     -21.3604      2.00000
     11     -21.3569      2.00000
     12     -21.3319      2.00000
     13     -21.2993      2.00000
     14     -21.2809      2.00000
     15     -21.2493      2.00000
     16     -21.2224      2.00000
     17     -21.1966      2.00000
     18     -21.1154      2.00000
     19     -21.0049      2.00000
     20     -20.9640      2.00000
     21     -20.8852      2.00000
     22     -20.8617      2.00000
     23     -20.7909      2.00000
     24     -20.7620      2.00000
     25     -20.7281      2.00000
     26     -20.6861      2.00000
     27     -20.6354      2.00000
     28     -20.5905      2.00000
     29     -20.5653      2.00000
     30     -20.5308      2.00000
     31     -20.4977      2.00000
     32     -20.4621      2.00000
     33     -20.3975      2.00000
     34     -20.3603      2.00000
     35     -20.3165      2.00000
     36     -20.2573      2.00000
     37     -20.2368      2.00000
     38     -20.2273      2.00000
     39     -20.2109      2.00000
     40     -20.2036      2.00000
     41     -20.1624      2.00000
     42     -20.1213      2.00000
     43     -20.0858      2.00000
     44     -20.0386      2.00000
     45     -20.0272      2.00000
     46     -20.0168      2.00000
     47     -19.9905      2.00000
     48     -19.9710      2.00000
     49     -19.9410      2.00000
     50     -19.9315      2.00000
     51     -19.9075      2.00000
     52     -19.8928      2.00000
     53     -19.8800      2.00000
     54     -19.8621      2.00000
     55     -19.8407      2.00000
     56     -19.8357      2.00000
     57     -19.8194      2.00000
     58     -19.7815      2.00000
     59     -19.7666      2.00000
     60     -19.7625      2.00000
     61     -19.7458      2.00000
     62     -19.7323      2.00000
     63     -19.6794      2.00000
     64     -19.6561      2.00000
     65     -19.6419      2.00000
     66     -19.6194      2.00000
     67     -19.6102      2.00000
     68     -19.5810      2.00000
     69     -19.4816      2.00000
     70     -19.4371      2.00000
     71     -11.5369      2.00000
     72     -11.4318      2.00000
     73     -11.2147      2.00000
     74     -11.0465      2.00000
     75     -10.8873      2.00000
     76     -10.8728      2.00000
     77     -10.7440      2.00000
     78     -10.6580      2.00000
     79     -10.5929      2.00000
     80     -10.5170      2.00000
     81     -10.5101      2.00000
     82     -10.5016      2.00000
     83     -10.4667      2.00000
     84     -10.4478      2.00000
     85      -9.9912      2.00000
     86      -9.9386      2.00000
     87      -9.9089      2.00000
     88      -9.8630      2.00000
     89      -9.4136      2.00000
     90      -9.3589      2.00000
     91      -9.3230      2.00000
     92      -9.2570      2.00000
     93      -9.2083      2.00000
     94      -9.1836      2.00000
     95      -9.1207      2.00000
     96      -9.1020      2.00000
     97      -9.0863      2.00000
     98      -8.9150      2.00000
     99      -8.8551      2.00000
    100      -8.7339      2.00000
    101      -8.6149      2.00000
    102      -8.5541      2.00000
    103      -8.4725      2.00000
    104      -8.4585      2.00000
    105      -8.4197      2.00000
    106      -8.3897      2.00000
    107      -8.3658      2.00000
    108      -8.3524      2.00000
    109      -8.3035      2.00000
    110      -8.2124      2.00000
    111      -8.1743      2.00000
    112      -8.1317      2.00000
    113      -8.0699      2.00000
    114      -8.0155      2.00000
    115      -7.9722      2.00000
    116      -7.9493      2.00000
    117      -7.9206      2.00000
    118      -7.8681      2.00000
    119      -7.8472      2.00000
    120      -7.8360      2.00000
    121      -7.8190      2.00000
    122      -7.7897      2.00000
    123      -7.7621      2.00000
    124      -7.7415      2.00000
    125      -7.7215      2.00000
    126      -7.7121      2.00000
    127      -7.6737      2.00000
    128      -7.6369      2.00000
    129      -7.6019      2.00000
    130      -7.5963      2.00000
    131      -7.5784      2.00000
    132      -7.5105      2.00000
    133      -7.4891      2.00000
    134      -7.4147      2.00000
    135      -7.3775      2.00000
    136      -7.3571      2.00000
    137      -7.3451      2.00000
    138      -7.2276      2.00000
    139      -7.1568      2.00000
    140      -6.9678      2.00000
    141      -6.9402      2.00000
    142      -6.6606      2.00000
    143      -6.1947      2.00000
    144      -6.0317      2.00000
    145      -5.9664      2.00000
    146      -5.8740      2.00000
    147      -5.7545      2.00000
    148      -5.6702      2.00000
    149      -5.6402      2.00000
    150      -5.5954      2.00000
    151      -5.5871      2.00000
    152      -5.5648      2.00000
    153      -5.5444      2.00000
    154      -5.5313      2.00000
    155      -5.4992      2.00000
    156      -5.4703      2.00000
    157      -5.4482      2.00000
    158      -5.4119      2.00000
    159      -5.3959      2.00000
    160      -5.3794      2.00000
    161      -5.3444      2.00000
    162      -5.3180      2.00000
    163      -5.2965      2.00000
    164      -5.2405      2.00000
    165      -5.2040      2.00000
    166      -5.1743      2.00000
    167      -5.1666      2.00000
    168      -5.1446      2.00000
    169      -5.1288      2.00000
    170      -5.1027      2.00000
    171      -5.0727      2.00000
    172      -5.0588      2.00000
    173      -5.0320      2.00000
    174      -5.0109      2.00000
    175      -4.9900      2.00000
    176      -4.9561      2.00000
    177      -4.9324      2.00000
    178      -4.9211      2.00000
    179      -4.8954      2.00000
    180      -4.8512      2.00000
    181      -4.8345      2.00000
    182      -4.8058      2.00000
    183      -4.7975      2.00000
    184      -4.7724      2.00000
    185      -4.7568      2.00000
    186      -4.7409      2.00000
    187      -4.7192      2.00000
    188      -4.6999      2.00000
    189      -4.6807      2.00000
    190      -4.6702      2.00000
    191      -4.6335      2.00000
    192      -4.6277      2.00000
    193      -4.5886      2.00000
    194      -4.5671      2.00000
    195      -4.5453      2.00000
    196      -4.5121      2.00000
    197      -4.4915      2.00000
    198      -4.4689      2.00000
    199      -4.4441      2.00000
    200      -4.4072      2.00000
    201      -4.3726      2.00000
    202      -4.3492      2.00000
    203      -4.3353      2.00000
    204      -4.3155      2.00000
    205      -4.2803      2.00000
    206      -4.2585      2.00000
    207      -4.2321      2.00000
    208      -4.2045      2.00000
    209      -4.1954      2.00000
    210      -4.1520      2.00000
    211      -4.1444      2.00000
    212      -4.1252      2.00000
    213      -4.1175      2.00000
    214      -4.0923      2.00000
    215      -4.0635      2.00000
    216      -4.0586      2.00000
    217      -4.0306      2.00000
    218      -4.0080      2.00000
    219      -3.9974      2.00000
    220      -3.9833      2.00000
    221      -3.9735      2.00000
    222      -3.9300      2.00000
    223      -3.9247      2.00000
    224      -3.9140      2.00000
    225      -3.8830      2.00000
    226      -3.8487      2.00000
    227      -3.8309      2.00000
    228      -3.7896      2.00000
    229      -3.7405      2.00000
    230      -3.7206      2.00000
    231      -3.6921      2.00000
    232      -3.6851      2.00000
    233      -3.6821      2.00000
    234      -3.6574      2.00000
    235      -3.6187      2.00000
    236      -3.5903      2.00000
    237      -3.5887      2.00000
    238      -3.5701      2.00000
    239      -3.5116      2.00000
    240      -3.4907      2.00000
    241      -3.4709      2.00000
    242      -3.4470      2.00000
    243      -3.4394      2.00000
    244      -3.4119      2.00000
    245      -3.4068      2.00000
    246      -3.3925      2.00000
    247      -3.3500      2.00000
    248      -3.3228      2.00000
    249      -3.3158      2.00000
    250      -3.2989      2.00000
    251      -3.2604      2.00000
    252      -3.2565      2.00000
    253      -3.2344      2.00000
    254      -3.2092      2.00000
    255      -3.1933      2.00000
    256      -3.1773      2.00000
    257      -3.1665      2.00000
    258      -3.1334      2.00000
    259      -3.1240      2.00000
    260      -3.0980      2.00000
    261      -3.0918      2.00000
    262      -3.0649      2.00000
    263      -3.0338      2.00000
    264      -2.9875      2.00000
    265      -2.9704      2.00000
    266      -2.9490      2.00000
    267      -2.9449      2.00000
    268      -2.9115      2.00000
    269      -2.8892      2.00000
    270      -2.8706      2.00000
    271      -2.8564      2.00000
    272      -2.7635      2.00000
    273      -2.7022      2.00000
    274      -2.6692      2.00000
    275      -2.6144      2.00000
    276      -2.6035      2.00000
    277      -2.4831      2.00000
    278      -2.4715      2.00000
    279      -2.4370      2.00000
    280      -1.4429      2.00054
    281       3.0238     -0.00000
    282       3.2624     -0.00000
    283       3.6310     -0.00000
    284       3.6783     -0.00000
    285       4.0760      0.00000
    286       4.1049      0.00000
    287       4.3960      0.00000
    288       4.6151      0.00000
    289       4.7603      0.00000
    290       4.7821      0.00000
    291       4.8058      0.00000
    292       4.8358      0.00000
    293       5.0641      0.00000
    294       5.1401      0.00000
    295       5.2466      0.00000
    296       5.3039      0.00000
    297       5.3752      0.00000
    298       5.4715      0.00000
    299       5.5229      0.00000
    300       5.5920      0.00000
    301       5.6577      0.00000
    302       5.6666      0.00000
    303       5.7264      0.00000
    304       5.7794      0.00000
    305       5.8835      0.00000
    306       5.9014      0.00000
    307       5.9329      0.00000
    308       5.9966      0.00000
    309       6.0288      0.00000
    310       6.1054      0.00000
    311       6.1727      0.00000
    312       6.2393      0.00000
    313       6.2714      0.00000
    314       6.3069      0.00000
    315       6.3807      0.00000
    316       6.3952      0.00000
    317       6.4136      0.00000
    318       6.4633      0.00000
    319       6.4685      0.00000
    320       6.4864      0.00000
    321       6.5299      0.00000
    322       6.5375      0.00000
    323       6.6124      0.00000
    324       6.6367      0.00000
    325       6.6521      0.00000
    326       6.6701      0.00000
    327       6.7303      0.00000
    328       6.7559      0.00000
    329       6.7821      0.00000
    330       6.7951      0.00000
    331       6.8063      0.00000
    332       6.8406      0.00000
    333       6.8572      0.00000
    334       6.9334      0.00000
    335       6.9405      0.00000
    336       6.9771      0.00000
    337       6.9968      0.00000
    338       7.0352      0.00000
    339       7.0680      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4187      2.00000
      2     -21.9190      2.00000
      3     -21.7930      2.00000
      4     -21.7204      2.00000
      5     -21.6616      2.00000
      6     -21.6348      2.00000
      7     -21.5504      2.00000
      8     -21.4928      2.00000
      9     -21.4693      2.00000
     10     -21.4347      2.00000
     11     -21.3815      2.00000
     12     -21.3555      2.00000
     13     -21.2992      2.00000
     14     -21.2766      2.00000
     15     -21.2156      2.00000
     16     -21.1685      2.00000
     17     -21.1280      2.00000
     18     -21.1002      2.00000
     19     -21.0604      2.00000
     20     -20.9695      2.00000
     21     -20.9402      2.00000
     22     -20.8970      2.00000
     23     -20.8097      2.00000
     24     -20.7709      2.00000
     25     -20.7114      2.00000
     26     -20.6608      2.00000
     27     -20.6339      2.00000
     28     -20.5659      2.00000
     29     -20.5134      2.00000
     30     -20.4859      2.00000
     31     -20.4510      2.00000
     32     -20.4170      2.00000
     33     -20.3926      2.00000
     34     -20.3753      2.00000
     35     -20.3482      2.00000
     36     -20.3086      2.00000
     37     -20.2357      2.00000
     38     -20.1990      2.00000
     39     -20.1598      2.00000
     40     -20.1079      2.00000
     41     -20.1053      2.00000
     42     -20.1023      2.00000
     43     -20.0845      2.00000
     44     -20.0600      2.00000
     45     -20.0567      2.00000
     46     -20.0452      2.00000
     47     -20.0198      2.00000
     48     -19.9891      2.00000
     49     -19.9697      2.00000
     50     -19.9438      2.00000
     51     -19.9271      2.00000
     52     -19.9123      2.00000
     53     -19.8851      2.00000
     54     -19.8664      2.00000
     55     -19.8446      2.00000
     56     -19.8316      2.00000
     57     -19.8205      2.00000
     58     -19.7885      2.00000
     59     -19.7650      2.00000
     60     -19.7488      2.00000
     61     -19.7381      2.00000
     62     -19.7337      2.00000
     63     -19.7287      2.00000
     64     -19.7139      2.00000
     65     -19.6293      2.00000
     66     -19.6102      2.00000
     67     -19.6039      2.00000
     68     -19.5788      2.00000
     69     -19.4811      2.00000
     70     -19.4369      2.00000
     71     -11.3909      2.00000
     72     -11.2130      2.00000
     73     -11.1495      2.00000
     74     -11.0947      2.00000
     75     -11.0608      2.00000
     76     -10.8917      2.00000
     77     -10.8419      2.00000
     78     -10.8166      2.00000
     79     -10.7500      2.00000
     80     -10.7030      2.00000
     81     -10.4958      2.00000
     82     -10.4200      2.00000
     83     -10.3218      2.00000
     84     -10.2924      2.00000
     85     -10.0175      2.00000
     86      -9.9722      2.00000
     87      -9.8478      2.00000
     88      -9.7185      2.00000
     89      -9.5445      2.00000
     90      -9.4553      2.00000
     91      -9.4275      2.00000
     92      -9.2724      2.00000
     93      -9.2452      2.00000
     94      -9.1226      2.00000
     95      -9.0727      2.00000
     96      -8.9717      2.00000
     97      -8.9277      2.00000
     98      -8.8468      2.00000
     99      -8.7856      2.00000
    100      -8.7543      2.00000
    101      -8.7082      2.00000
    102      -8.6926      2.00000
    103      -8.6042      2.00000
    104      -8.4721      2.00000
    105      -8.4404      2.00000
    106      -8.4177      2.00000
    107      -8.3457      2.00000
    108      -8.3171      2.00000
    109      -8.3111      2.00000
    110      -8.2146      2.00000
    111      -8.1587      2.00000
    112      -8.0789      2.00000
    113      -7.9811      2.00000
    114      -7.9777      2.00000
    115      -7.9591      2.00000
    116      -7.9343      2.00000
    117      -7.9132      2.00000
    118      -7.9030      2.00000
    119      -7.8742      2.00000
    120      -7.8428      2.00000
    121      -7.8135      2.00000
    122      -7.8024      2.00000
    123      -7.7698      2.00000
    124      -7.7621      2.00000
    125      -7.7207      2.00000
    126      -7.6851      2.00000
    127      -7.6752      2.00000
    128      -7.6443      2.00000
    129      -7.6348      2.00000
    130      -7.6008      2.00000
    131      -7.5831      2.00000
    132      -7.5035      2.00000
    133      -7.4976      2.00000
    134      -7.4424      2.00000
    135      -7.3895      2.00000
    136      -7.3820      2.00000
    137      -7.3728      2.00000
    138      -7.1769      2.00000
    139      -7.1470      2.00000
    140      -6.9610      2.00000
    141      -6.9405      2.00000
    142      -6.7046      2.00000
    143      -6.1188      2.00000
    144      -6.0361      2.00000
    145      -5.9362      2.00000
    146      -5.8433      2.00000
    147      -5.7468      2.00000
    148      -5.7342      2.00000
    149      -5.6624      2.00000
    150      -5.6134      2.00000
    151      -5.5943      2.00000
    152      -5.5581      2.00000
    153      -5.5432      2.00000
    154      -5.5037      2.00000
    155      -5.4946      2.00000
    156      -5.4923      2.00000
    157      -5.4328      2.00000
    158      -5.3993      2.00000
    159      -5.3705      2.00000
    160      -5.3310      2.00000
    161      -5.3049      2.00000
    162      -5.2996      2.00000
    163      -5.2716      2.00000
    164      -5.2496      2.00000
    165      -5.2269      2.00000
    166      -5.2194      2.00000
    167      -5.1958      2.00000
    168      -5.1678      2.00000
    169      -5.1524      2.00000
    170      -5.1253      2.00000
    171      -5.1075      2.00000
    172      -5.0825      2.00000
    173      -5.0441      2.00000
    174      -5.0070      2.00000
    175      -4.9874      2.00000
    176      -4.9292      2.00000
    177      -4.9144      2.00000
    178      -4.9012      2.00000
    179      -4.8764      2.00000
    180      -4.8498      2.00000
    181      -4.8336      2.00000
    182      -4.8182      2.00000
    183      -4.8048      2.00000
    184      -4.7993      2.00000
    185      -4.7616      2.00000
    186      -4.7516      2.00000
    187      -4.7363      2.00000
    188      -4.7139      2.00000
    189      -4.6755      2.00000
    190      -4.6575      2.00000
    191      -4.6453      2.00000
    192      -4.6162      2.00000
    193      -4.5705      2.00000
    194      -4.5584      2.00000
    195      -4.5260      2.00000
    196      -4.4670      2.00000
    197      -4.4414      2.00000
    198      -4.4353      2.00000
    199      -4.4112      2.00000
    200      -4.3931      2.00000
    201      -4.3658      2.00000
    202      -4.3337      2.00000
    203      -4.3300      2.00000
    204      -4.2935      2.00000
    205      -4.2634      2.00000
    206      -4.2539      2.00000
    207      -4.2241      2.00000
    208      -4.2037      2.00000
    209      -4.1887      2.00000
    210      -4.1867      2.00000
    211      -4.1760      2.00000
    212      -4.1449      2.00000
    213      -4.1388      2.00000
    214      -4.1332      2.00000
    215      -4.1047      2.00000
    216      -4.0500      2.00000
    217      -4.0294      2.00000
    218      -4.0008      2.00000
    219      -3.9712      2.00000
    220      -3.9542      2.00000
    221      -3.9449      2.00000
    222      -3.9243      2.00000
    223      -3.8926      2.00000
    224      -3.8889      2.00000
    225      -3.8656      2.00000
    226      -3.8555      2.00000
    227      -3.8197      2.00000
    228      -3.8070      2.00000
    229      -3.7763      2.00000
    230      -3.7705      2.00000
    231      -3.7241      2.00000
    232      -3.7127      2.00000
    233      -3.7012      2.00000
    234      -3.6778      2.00000
    235      -3.6638      2.00000
    236      -3.6248      2.00000
    237      -3.5964      2.00000
    238      -3.5585      2.00000
    239      -3.5504      2.00000
    240      -3.5253      2.00000
    241      -3.5006      2.00000
    242      -3.4814      2.00000
    243      -3.4648      2.00000
    244      -3.4185      2.00000
    245      -3.3931      2.00000
    246      -3.3793      2.00000
    247      -3.3309      2.00000
    248      -3.3186      2.00000
    249      -3.2994      2.00000
    250      -3.2738      2.00000
    251      -3.2338      2.00000
    252      -3.2264      2.00000
    253      -3.2078      2.00000
    254      -3.1864      2.00000
    255      -3.1791      2.00000
    256      -3.1665      2.00000
    257      -3.1377      2.00000
    258      -3.1282      2.00000
    259      -3.1092      2.00000
    260      -3.0966      2.00000
    261      -3.0625      2.00000
    262      -3.0524      2.00000
    263      -3.0308      2.00000
    264      -2.9856      2.00000
    265      -2.9781      2.00000
    266      -2.9556      2.00000
    267      -2.9314      2.00000
    268      -2.9216      2.00000
    269      -2.8879      2.00000
    270      -2.8741      2.00000
    271      -2.8685      2.00000
    272      -2.7957      2.00000
    273      -2.7196      2.00000
    274      -2.7111      2.00000
    275      -2.5654      2.00000
    276      -2.5480      2.00000
    277      -2.5273      2.00000
    278      -2.4929      2.00000
    279      -2.4850      2.00000
    280      -1.4426      1.99994
    281       3.2427     -0.00000
    282       3.5153     -0.00000
    283       3.9880     -0.00000
    284       4.0524      0.00000
    285       4.0938      0.00000
    286       4.1049      0.00000
    287       4.1174      0.00000
    288       4.1946      0.00000
    289       4.4251      0.00000
    290       4.4779      0.00000
    291       4.6504      0.00000
    292       4.6809      0.00000
    293       4.8198      0.00000
    294       4.9851      0.00000
    295       5.1072      0.00000
    296       5.2130      0.00000
    297       5.3096      0.00000
    298       5.3824      0.00000
    299       5.4705      0.00000
    300       5.6126      0.00000
    301       5.6502      0.00000
    302       5.6569      0.00000
    303       5.7149      0.00000
    304       5.8341      0.00000
    305       5.9773      0.00000
    306       6.0035      0.00000
    307       6.1178      0.00000
    308       6.1230      0.00000
    309       6.2056      0.00000
    310       6.2553      0.00000
    311       6.2650      0.00000
    312       6.3111      0.00000
    313       6.3201      0.00000
    314       6.3745      0.00000
    315       6.3991      0.00000
    316       6.4633      0.00000
    317       6.4811      0.00000
    318       6.5156      0.00000
    319       6.5390      0.00000
    320       6.5635      0.00000
    321       6.5928      0.00000
    322       6.6265      0.00000
    323       6.6765      0.00000
    324       6.7157      0.00000
    325       6.7219      0.00000
    326       6.7537      0.00000
    327       6.7610      0.00000
    328       6.7897      0.00000
    329       6.8099      0.00000
    330       6.8657      0.00000
    331       6.8856      0.00000
    332       6.8952      0.00000
    333       6.9193      0.00000
    334       6.9390      0.00000
    335       6.9485      0.00000
    336       6.9817      0.00000
    337       6.9918      0.00000
    338       7.0025      0.00000
    339       7.0680      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  26.805  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.805  37.410  -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  14.907  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.017   0.074  -0.082  -0.008  -0.032
 -7.078   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
  0.074  -0.041  -0.119   0.023   5.975   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   57456.80162 57413.30691-69070.10933   -89.28993   429.55146  -163.70520
  Hartree 67402.01823 67118.40545-56792.69134    -0.85428   454.95675  -105.64021
  E(xc)   -2610.76685 -2609.27839 -2610.85048     0.54095    -0.13489    -0.36603
  Local  ************************117960.84739    92.01478  -902.00296   238.68509
  n-local  -800.63001  -795.42144  -780.14047   -10.59411    -4.28520     0.15220
  augment   335.35315   332.20056   329.47076     1.12251     1.50016     1.91269
  Kinetic 10531.25696 10479.60262 10436.55353    15.04861    22.33265    27.35902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.1448121    -24.6914022    -43.3227499      7.9885361      1.9179735     -1.6024314
  in kB      -13.0686491    -17.7837759    -31.2028483      5.7536763      1.3814044     -1.1541378
  external PRESSURE =     -20.6850911 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 0.733E+02   -.441E+01 -.103E+02 -.732E+02   -.445E+00 -.741E+00 -.459E-01   -.170E-04 -.111E-03 -.280E-03
   0.230E+01 0.782E+01 0.231E+03   -.246E+01 -.761E+01 -.231E+03   0.783E-01 -.258E+00 -.310E+00   -.235E-04 -.610E-04 0.153E-03
   0.438E+02 0.563E+02 -.459E+03   -.439E+02 -.574E+02 0.458E+03   0.801E-01 0.101E+01 0.286E+00   0.167E-04 -.312E-03 0.412E-03
   0.248E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.954E-04 -.239E-04 0.190E-03
   0.187E+02 0.431E+00 -.773E+02   -.158E+02 0.986E+00 0.779E+02   -.296E+01 -.891E+00 -.120E+01   -.955E-04 -.718E-04 -.497E-03
   0.813E+01 0.287E+00 0.375E+03   -.796E+01 -.106E+00 -.375E+03   -.188E+00 -.169E+00 0.289E+00   -.754E-04 -.298E-04 0.380E-03
   -.728E+01 0.575E+01 -.214E+03   0.666E+00 -.283E+01 0.215E+03   0.661E+01 -.299E+01 -.111E+01   0.967E-04 -.157E-03 -.137E-03
   -.338E+00 -.220E+00 0.740E+02   0.205E+00 -.218E-01 -.738E+02   0.203E-01 -.392E-02 0.111E-01   0.734E-05 0.693E-04 -.244E-03
   -.350E+00 0.558E+01 0.227E+03   0.216E+00 -.523E+01 -.227E+03   0.103E+00 -.347E+00 -.266E+00   0.169E-05 -.580E-05 0.200E-03
   0.233E+02 -.670E+02 -.454E+03   -.255E+02 0.658E+02 0.453E+03   0.227E+01 0.115E+01 0.114E+01   0.667E-04 0.394E-03 0.869E-03
   0.329E+01 -.146E+02 0.508E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.906E-04 0.221E-03 0.533E-04
   0.984E+01 0.345E+01 -.104E+03   -.932E+01 -.383E+01 0.103E+03   -.150E+00 0.214E+00 0.850E+00   -.141E-03 0.432E-04 -.226E-03
   0.661E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.765E-01 -.199E-01 0.373E+00   -.715E-04 0.128E-03 0.349E-03
   0.123E+01 0.211E+02 -.271E+03   -.934E+00 -.200E+02 0.273E+03   -.294E+00 -.109E+01 -.147E+01   -.260E-04 0.836E-04 0.328E-04
   -.408E+01 -.162E+01 0.811E+02   0.415E+01 0.117E+01 -.816E+02   -.340E-01 0.413E+00 0.261E+00   0.584E-04 -.823E-04 -.192E-03
   -.648E+01 0.634E+01 0.227E+03   0.649E+01 -.606E+01 -.227E+03   0.680E-01 -.317E+00 0.247E+00   0.620E-06 -.294E-04 0.167E-03
   -.455E+02 0.860E+02 -.495E+03   0.427E+02 -.821E+02 0.493E+03   0.278E+01 -.383E+01 0.255E+01   -.187E-04 -.222E-03 0.263E-03
   -.601E+01 -.429E+01 0.511E+03   0.562E+01 0.709E+01 -.512E+03   0.439E+00 -.281E+01 0.157E+01   0.409E-04 -.101E-03 0.315E-03
   0.728E+00 -.171E+02 -.651E+02   -.150E+01 0.183E+02 0.646E+02   0.488E+00 -.358E+00 0.273E+00   0.803E-04 -.140E-03 -.473E-03
   -.125E+01 0.714E+00 0.380E+03   0.128E+01 -.683E+00 -.380E+03   -.294E-01 0.365E-01 -.336E+00   -.408E-04 -.346E-04 0.408E-03
   -.114E+02 -.241E+02 -.230E+03   0.141E+02 0.237E+02 0.228E+03   -.266E+01 0.437E+00 0.163E+01   -.343E-04 -.935E-04 -.167E-03
   -.262E+01 -.855E+01 0.742E+02   0.244E+01 0.755E+01 -.739E+02   0.119E+00 0.920E+00 -.198E+00   0.694E-04 0.115E-03 -.289E-03
   0.797E-02 0.451E+01 0.232E+03   0.369E+00 -.429E+01 -.232E+03   -.305E+00 -.205E+00 0.238E+00   -.467E-04 0.292E-04 0.185E-03
   -.383E+02 -.683E+02 -.480E+03   0.339E+02 0.701E+02 0.484E+03   0.439E+01 -.176E+01 -.335E+01   0.167E-04 0.186E-03 0.722E-03
   -.678E+01 -.683E+01 0.511E+03   0.625E+01 0.962E+01 -.513E+03   0.580E+00 -.280E+01 0.159E+01   0.192E-04 0.169E-03 0.202E-03
   -.339E+01 0.454E+01 -.104E+03   0.236E+01 -.604E+01 0.102E+03   0.139E+01 0.853E+00 0.237E+01   0.802E-04 0.550E-04 -.332E-03
   -.263E+01 -.643E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.628E-01   -.527E-04 0.127E-03 0.426E-03
   -.243E+02 0.132E+02 -.281E+03   0.218E+02 -.142E+02 0.280E+03   0.252E+01 0.104E+01 0.906E+00   0.260E-04 0.814E-04 -.107E-03
   -.231E+02 0.221E+02 -.558E+03   0.263E+02 -.215E+02 0.556E+03   -.327E+01 -.564E+00 0.226E+01   -.839E-05 0.153E-03 0.754E-03
   -.749E+01 0.639E+02 -.575E+03   0.506E+01 -.630E+02 0.572E+03   0.245E+01 -.942E+00 0.296E+01   -.313E-04 -.188E-03 0.604E-03
   0.181E+02 -.173E+02 -.565E+03   -.157E+02 0.187E+02 0.564E+03   -.290E+01 -.132E+01 0.580E+00   -.228E-03 0.349E-03 0.100E-02
   0.769E+02 -.486E+02 0.902E+03   -.968E+02 0.417E+02 -.927E+03   0.198E+02 0.691E+01 0.256E+02   0.115E-03 -.350E-03 -.221E-03
   0.523E+02 -.247E+02 -.116E+03   -.626E+02 0.368E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.232E-03 -.243E-03 -.492E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.256E+00   -.124E-04 -.923E-04 0.500E-03
   0.937E+02 0.974E+02 -.346E+03   -.104E+03 -.107E+03 0.327E+03   0.105E+02 0.966E+01 0.189E+02   -.855E-04 -.587E-03 0.259E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.713E-04 -.116E-03 -.357E-03
   -.616E+02 -.288E+02 0.697E+02   0.800E+02 0.384E+02 -.787E+02   -.184E+02 -.980E+01 0.893E+01   -.126E-03 -.223E-03 -.655E-03
   -.858E+02 0.650E+01 0.447E+03   0.107E+03 -.907E+01 -.447E+03   -.211E+02 0.250E+01 -.707E-01   0.829E-05 -.120E-03 0.547E-03
   0.277E+02 -.268E+02 -.619E+03   -.197E+02 0.140E+02 0.635E+03   -.796E+01 0.128E+02 -.155E+02   0.964E-05 0.319E-03 0.750E-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   -.581E-04 -.808E-05 0.592E-03
   0.633E+02 -.105E+02 -.918E+02   -.773E+02 0.771E+01 0.763E+02   0.135E+02 0.209E+01 0.166E+02   0.226E-03 -.875E-04 -.841E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.110E-03 -.824E-04 0.513E-03
   0.474E+02 -.921E+02 -.325E+03   -.520E+02 0.110E+03 0.341E+03   0.465E+01 -.180E+02 -.159E+02   -.160E-03 -.896E-04 -.482E-03
   -.214E+02 0.978E+02 0.159E+03   0.282E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.899E+01   0.187E-04 -.104E-03 -.175E-03
   0.793E+02 0.870E+02 -.867E+03   -.822E+02 -.713E+02 0.898E+03   0.283E+01 -.157E+02 -.314E+02   0.276E-03 -.627E-03 0.873E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.586E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.758E-04 -.207E-03 0.243E-04
   -.546E+02 0.108E+03 -.953E+03   0.586E+02 -.116E+03 0.976E+03   -.402E+01 0.742E+01 -.225E+02   0.961E-04 0.387E-04 0.743E-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   0.256E-03 -.360E-03 0.140E-03
   0.733E+02 -.459E+02 -.693E+02   -.886E+02 0.550E+02 0.787E+02   0.150E+02 -.896E+01 -.986E+01   -.127E-03 0.244E-03 -.621E-03
   0.103E+03 -.257E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.444E+00   0.420E-04 0.127E-03 0.547E-03
   -.638E+02 -.139E+02 -.445E+03   0.800E+02 0.186E+01 0.433E+03   -.161E+02 0.120E+02 0.119E+02   0.578E-05 0.597E-03 0.440E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.157E-03 0.409E-03 -.582E-03
   -.519E+02 -.408E+02 0.577E+02   0.664E+02 0.514E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.174E-03 0.220E-03 -.309E-03
   -.893E+02 0.390E+01 0.446E+03   0.111E+03 -.563E+01 -.446E+03   -.219E+02 0.170E+01 -.194E+00   -.657E-05 0.464E-04 0.586E-03
   -.680E+02 0.786E+02 -.699E+03   0.888E+02 -.861E+02 0.715E+03   -.208E+02 0.747E+01 -.166E+02   -.994E-04 -.204E-03 0.689E-03
   0.983E+01 0.949E+02 0.693E+03   -.120E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.247E+01   -.731E-04 0.282E-03 0.525E-03
   0.477E+02 0.326E+02 -.146E+03   -.595E+02 -.366E+02 0.129E+03   0.119E+02 0.391E+01 0.172E+02   0.123E-03 0.116E-03 -.346E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.642E+03   0.164E+01 -.211E+02 -.376E+01   -.147E-03 0.166E-03 0.400E-03
   0.577E+02 0.135E+02 -.405E+03   -.694E+02 -.117E+02 0.422E+03   0.117E+02 -.190E+01 -.167E+02   -.129E-03 0.130E-03 -.152E-03
   -.357E+02 0.763E+02 0.130E+03   0.451E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.576E-04 0.999E-04 -.225E-03
   -.412E+02 -.395E+02 0.344E+03   0.520E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.643E-04 0.482E-04 0.179E-03
   -.853E+02 -.526E+02 -.957E+03   0.935E+02 0.592E+02 0.982E+03   -.833E+01 -.662E+01 -.251E+02   0.139E-03 0.406E-03 0.147E-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   0.357E-04 -.305E-03 -.649E-04
   0.529E+02 -.167E+02 -.117E+03   -.660E+02 0.304E+02 0.132E+03   0.132E+02 -.138E+02 -.143E+02   0.234E-03 -.244E-03 -.594E-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   0.891E-04 -.842E-04 0.669E-03
   -.210E+02 0.108E+03 -.354E+03   0.105E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.185E+02   0.210E-03 -.413E-03 -.142E-03
   -.580E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.247E-03 -.198E-03 -.127E-03
   -.790E+02 -.458E+02 0.116E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.884E-04 -.170E-03 -.623E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.223E-04 -.112E-03 0.366E-03
   -.791E+02 -.103E+03 -.500E+03   0.900E+02 0.127E+03 0.493E+03   -.109E+02 -.233E+02 0.626E+01   -.167E-03 -.852E-04 0.457E-03
   0.169E+00 0.701E+02 0.696E+03   0.260E+00 -.869E+02 -.699E+03   -.376E+00 0.168E+02 0.367E+01   0.852E-04 -.621E-04 0.544E-03
   0.815E+01 0.631E+02 -.129E+03   -.125E+02 -.793E+02 0.115E+03   0.539E+01 0.158E+02 0.124E+02   -.257E-03 -.277E-03 -.374E-03
   0.542E+01 -.822E+02 0.642E+03   -.824E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.489E+01   0.320E-04 -.138E-03 0.657E-03
   -.945E+01 -.144E+03 -.321E+03   0.198E+01 0.165E+03 0.334E+03   0.749E+01 -.210E+02 -.137E+02   0.222E-03 0.344E-04 -.442E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.300E-04 -.441E-04 -.621E-04
   0.135E+02 0.206E+03 -.910E+03   -.196E+02 -.230E+03 0.926E+03   0.612E+01 0.240E+02 -.157E+02   -.214E-03 -.570E-03 0.869E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.800E-04 -.169E-03 0.636E-04
   0.731E+02 0.108E+03 -.100E+04   -.865E+02 -.110E+03 0.103E+04   0.134E+02 0.123E+01 -.297E+02   0.189E-04 -.610E-03 0.135E-02
   0.701E+02 -.465E+02 0.904E+03   -.923E+02 0.406E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.582E-04 -.381E-03 0.291E-03
   0.466E+02 -.595E+02 -.112E+03   -.578E+02 0.717E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.273E-03 0.229E-03 -.776E-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   0.455E-04 0.697E-04 0.735E-03
   -.330E+02 0.569E+01 -.495E+03   0.372E+02 -.211E+02 0.484E+03   -.412E+01 0.154E+02 0.106E+02   -.122E-03 0.474E-03 0.603E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.138E-03 0.410E-03 -.220E-03
   -.600E+02 -.360E+02 0.801E+02   0.751E+02 0.480E+02 -.931E+02   -.151E+02 -.119E+02 0.130E+02   0.522E-05 0.162E-03 -.245E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.150E-04 0.131E-03 0.441E-03
   -.106E+03 0.578E+02 -.652E+03   0.124E+03 -.659E+02 0.660E+03   -.181E+02 0.812E+01 -.781E+01   0.189E-04 -.309E-03 0.254E-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   0.104E-03 0.373E-03 0.419E-03
   0.438E+02 0.626E+02 -.179E+03   -.573E+02 -.769E+02 0.164E+03   0.129E+02 0.147E+02 0.173E+02   -.290E-04 0.263E-03 -.509E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.467E-04 0.180E-03 0.511E-03
   0.255E+02 0.177E+02 -.390E+03   -.358E+02 -.114E+02 0.402E+03   0.103E+02 -.632E+01 -.124E+02   0.105E-03 -.212E-05 -.257E-03
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.712E-04 0.117E-03 -.883E-04
   0.358E+02 -.918E+02 -.621E+03   -.461E+02 0.910E+02 0.596E+03   0.104E+02 0.765E+00 0.245E+02   0.466E-04 0.631E-03 0.136E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.624E-04 0.933E-04 0.191E-03
   0.915E+02 -.137E+03 -.874E+03   -.104E+03 0.150E+03 0.892E+03   0.123E+02 -.130E+02 -.182E+02   -.271E-03 0.672E-03 0.164E-02
   -.127E+02 0.911E+02 -.956E+03   0.185E+02 -.962E+02 0.974E+03   -.568E+01 0.503E+01 -.184E+02   -.214E-03 0.137E-03 0.147E-02
   0.116E+01 0.131E+02 -.479E+03   -.235E+02 0.710E+01 0.472E+03   0.223E+02 -.202E+02 0.782E+01   0.891E-04 -.330E-03 0.392E-03
   -.773E+02 -.156E+03 -.949E+03   0.104E+03 0.149E+03 0.977E+03   -.265E+02 0.713E+01 -.279E+02   -.254E-03 -.173E-03 0.756E-03
   -.898E+02 0.959E+01 -.929E+03   0.111E+03 0.219E+02 0.940E+03   -.208E+02 -.315E+02 -.102E+02   -.364E-04 0.116E-03 0.175E-02
   0.979E+02 -.153E+03 -.711E+03   -.112E+03 0.176E+03 0.684E+03   0.140E+02 -.230E+02 0.267E+02   0.222E-03 0.544E-03 0.155E-02
   -.213E+02 -.311E+02 -.913E+03   -.702E+01 0.410E+02 0.935E+03   0.279E+02 -.962E+01 -.217E+02   -.297E-03 0.375E-03 0.111E-02
   0.103E+03 -.102E+03 -.671E+03   -.130E+03 0.121E+03 0.706E+03   0.264E+02 -.190E+02 -.365E+02   -.601E-03 0.410E-03 0.802E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.448E-05 -.401E-04 -.401E-04
   -.436E+02 -.177E+02 0.209E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.350E-05 -.320E-04 -.111E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.215E-04 -.848E-05 -.209E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.216E-04 0.706E-04 -.216E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.169E-04 -.987E-05 -.131E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.974E-05 -.593E-04 -.265E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.110E-04 0.920E-05 0.210E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.128E-04 0.773E-04 -.113E-03
   -.349E+02 0.378E+02 -.272E+02   0.407E+02 -.407E+02 0.228E+02   -.583E+01 0.287E+01 0.434E+01   -.338E-04 -.353E-04 0.275E-04
   0.459E+02 0.542E+02 -.966E+02   -.518E+02 -.589E+02 0.932E+02   0.582E+01 0.461E+01 0.335E+01   -.811E-05 -.113E-03 0.724E-04
   0.474E+02 -.758E+02 -.145E+03   -.524E+02 0.824E+02 0.145E+03   0.497E+01 -.659E+01 0.511E+00   -.904E-04 -.214E-04 0.140E-03
   -.261E+02 0.752E+02 -.164E+03   0.287E+02 -.830E+02 0.164E+03   -.260E+01 0.773E+01 -.563E+00   0.520E-04 -.610E-04 0.278E-03
   0.314E+02 -.288E+01 -.204E+03   -.353E+02 0.345E+00 0.211E+03   0.390E+01 0.252E+01 -.689E+01   0.897E-05 0.629E-04 0.366E-03
   -.883E+02 0.721E+01 -.164E+03   0.963E+02 -.789E+01 0.166E+03   -.803E+01 0.702E+00 -.234E+01   -.425E-04 0.756E-04 0.122E-03
   -.564E+02 0.257E+02 -.118E+03   0.646E+02 -.303E+02 0.118E+03   -.746E+01 0.426E+01 -.915E-01   -.176E-03 0.935E-04 0.122E-03
   0.323E+02 -.225E+02 -.568E+02   -.338E+02 0.227E+02 0.507E+02   0.142E+01 -.477E-01 0.724E+01   -.551E-04 0.649E-04 0.289E-03
 -----------------------------------------------------------------------------------------------
   -.140E+03 -.223E+02 0.101E+03   -.540E-12 0.185E-12 -.372E-11   0.140E+03 0.223E+02 -.101E+03   -.624E-03 0.110E-02 0.247E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.011378      0.080466      0.074897
      3.65212      1.18156      7.18930        -0.086120     -0.053376     -0.081254
      2.94633      0.85335     14.25656         0.019952      0.008444      0.010730
      0.98910      3.84707      3.50002        -0.006833     -0.017877     -0.034867
      0.92085      3.69558     10.83033        -0.054595      0.525001     -0.595043
      3.43530      3.58730      5.34971        -0.010968      0.011693     -0.085642
      3.37200      3.35685     12.56115        -0.004778     -0.068973     -0.093827
      1.26609      6.12413      8.94221        -0.113118     -0.245770      0.230809
      3.70954      6.05660      7.17783        -0.031408      0.002016      0.034264
      3.22213      5.73706     14.48093         0.125666     -0.077689      0.096408
      1.11662      8.70475      3.42756         0.001100     -0.009393     -0.043009
      0.87078      8.50959     10.85368         0.363079     -0.168583     -0.053061
      3.51474      8.46827      5.34655        -0.019911     -0.030788     -0.095161
      3.38260      8.16739     12.63364        -0.001570      0.088052     -0.039565
      6.09869      1.66134      9.05363         0.033331     -0.040727     -0.230856
      8.48284      0.93746      7.21389         0.070655     -0.035440     -0.116180
      7.93917      1.17905     14.44846        -0.044741      0.006481      0.028528
      5.82459      3.56938      3.47336         0.043779     -0.007707     -0.015886
      5.85726      4.11193     10.79327        -0.282040      0.849614     -0.190732
      8.26296      3.36034      5.36980         0.008896      0.066707     -0.090356
      8.18504      3.43363     12.55283         0.023217      0.004922      0.021804
      6.17059      6.58832      9.01652        -0.061144     -0.082244      0.102385
      8.54518      5.86533      7.14066         0.071893      0.014338      0.011389
      7.96268      6.38077     15.22432         0.011219      0.012428     -0.012289
      5.89578      8.44666      3.45139         0.049382     -0.009019      0.000611
      5.76001      8.98597     10.84576         0.360442     -0.647367      0.545931
      8.36136      8.25931      5.29831         0.010846      0.004246     -0.109566
      8.21280      8.33141     12.75374         0.025219     -0.009449      0.012027
      9.40483      3.75670     15.25763        -0.015064      0.027344      0.005589
      5.29387      2.11018     15.17588         0.025674     -0.011428     -0.020077
      5.52057      5.01874     16.27210        -0.493864      0.093319     -0.360581
      0.70693      0.14143      2.41478        -0.017024     -0.015129      0.022576
      0.80354      0.27316     10.26625        -0.115946     -0.004091     -0.047673
      2.94701      2.33916      6.28181         0.005420      0.007592      0.036587
      2.90121      1.80938     12.92757        -0.003370      0.020821     -0.015336
      1.51405      2.61122      2.51433         0.000557      0.037523      0.011753
      1.53129      2.68814      9.71572        -0.030117     -0.172228     -0.067638
      4.08418      4.76374      6.26957         0.020904     -0.067924     -0.005142
      3.50948      4.24116     13.92994         0.046632      0.016815      0.053045
      4.54227      3.00340      4.30632         0.032401     -0.020582      0.012268
      4.37915      3.64663     11.25426        -0.512550     -0.675895      1.184869
      2.17960      4.23687      4.54798        -0.037787      0.019914      0.021260
      1.94954      3.96831     12.01888         0.025016     -0.009256      0.005610
      2.61443      0.67776      8.34077         0.028201     -0.005866     -0.014625
      1.48272      0.66116     14.94506        -0.017985      0.003823     -0.012696
      0.14594      1.40314      7.86828        -0.037687      0.026600     -0.023847
      8.74588      2.22956     15.43038        -0.012753      0.011711      0.003220
      0.50429      5.06347      2.56386        -0.008814     -0.017640      0.023907
      0.70026      5.12930     10.09721        -0.301700      0.185333     -0.502035
      3.01379      7.22496      6.27768        -0.012991      0.050159     -0.006741
      3.70490      6.70499     13.24771         0.121551     -0.057561      0.092349
      1.62502      7.42434      2.49227         0.003212      0.006793      0.024531
      1.41301      7.57706      9.64875        -0.034519      0.139203      0.048447
      4.11910      9.66193      6.27926         0.020994     -0.023979      0.026125
      3.68331      9.21010     13.84619         0.004152     -0.013928     -0.012246
      4.65353      7.88023      4.34164         0.015127      0.004210      0.032779
      4.29534      8.47306     11.32413         0.110296     -0.065822      0.030413
      2.28489      9.10392      4.49575        -0.011898      0.025458      0.035476
      1.83322      8.39860     12.16928         0.038206     -0.041901     -0.003816
      2.70938      5.61923      8.39061         0.068330      0.020890     -0.070249
      0.28934      6.25201      7.65414        -0.015423      0.067123     -0.080115
      8.93058      5.20086     15.93013        -0.043661     -0.017920     -0.026424
      5.44646      9.61874      2.44216         0.012268     -0.010990      0.014814
      5.61774      0.77526     10.33697         0.070179     -0.056275      0.256777
      7.97477      1.89250      6.00260        -0.026245      0.023796      0.041762
      7.65823      1.95459     13.02993         0.012859      0.023587     -0.011835
      6.34807      2.30089      2.53032        -0.009445      0.026272      0.007505
      6.42912      3.15709      9.60395         0.088519     -0.052057      0.202499
      8.57548      4.32833      6.63677        -0.010743     -0.086759     -0.031167
      9.02287      4.15672     13.72235         0.005210      0.009890     -0.001055
      9.51132      3.20221      4.34874         0.052269     -0.032360      0.004503
      9.23204      3.17467     11.40587         1.075881     -0.338655     -1.729309
      6.98899      3.94268      4.55149        -0.044448      0.012950      0.015549
      6.89166      4.23727     12.04849         0.016741      0.005588     -0.001725
      7.40348      0.94330      8.42361        -0.098427      0.025300      0.086396
      6.50656      0.96393     15.23789        -0.013909      0.037347     -0.030140
      4.96210      1.80524      7.91040         0.078250      0.018211      0.095754
      3.83244      1.48480     15.49726        -0.012786     -0.016417     -0.038340
      5.40975      4.75821      2.47045        -0.008014     -0.002478     -0.007223
      5.73783      5.63544     10.25661        -0.189641      0.061077     -0.328978
      8.05979      6.77225      5.88408        -0.032522      0.040201      0.008935
      8.21116      6.98755     13.70168         0.059634      0.028962     -0.026627
      6.38818      7.16377      2.51243         0.009040      0.017946      0.014719
      6.32809      8.08806      9.62085        -0.013120      0.128283     -0.044609
      8.67768      9.19784      6.59030         0.012093     -0.022177      0.022366
      8.64494      9.52647     13.90850         0.023572     -0.015629     -0.020128
      9.60864      8.12604      4.27782         0.060400     -0.026748      0.023986
      9.13650      8.06737     11.37972        -0.712239      0.439770      1.642134
      7.09137      8.85605      4.48321        -0.050896      0.036764      0.003548
      6.76571      8.82073     12.15911         0.018293     -0.003419      0.003401
      7.57319      6.05444      8.42243        -0.024516     -0.005242      0.000045
      6.49934      5.66430     15.13732         0.174786      0.029662     -0.019608
      5.07830      6.63346      7.82361         0.012471      0.022528     -0.041659
      4.06568      5.72998     15.91650         0.286471     -0.124610      0.167358
      5.55388      3.38295     16.14188         0.074333     -0.080842     -0.039202
      5.25122      2.54773     13.58056         0.004739     -0.043580     -0.030420
      8.06073      7.56463     16.35436        -0.052343     -0.048305     -0.052313
      1.17903      3.57811     15.80014         0.033790     -0.008656      0.004592
      1.70360      6.24906     14.78005         0.010230      0.068489      0.102473
      5.96385      5.34205     17.81567        -0.396073      0.242731     -0.109645
      3.51154      6.78488     18.74977        -0.679458      0.240594     -1.453393
      1.01464      1.08523      2.51103         0.002862     -0.016329     -0.013393
      1.95568      2.89529      1.69761         0.007221     -0.015369     -0.005116
      0.94436      5.95778      2.56480         0.010574      0.012167     -0.011869
      2.05618      7.67303      1.65822        -0.000078     -0.016245      0.001115
      5.78160      0.81113      2.52924         0.002075     -0.015329     -0.027595
      6.72430      2.56641      1.67514         0.000047     -0.011996      0.003952
      5.78424      5.68039      2.53562         0.012800      0.019685     -0.010849
      6.77779      7.41649      1.65929         0.003729     -0.018538      0.004774
      5.99588      2.17684     13.05563         0.007495     -0.004448     -0.031277
      0.79883      0.10833     14.51916        -0.019502     -0.005190      0.002209
      7.46603      8.32891     16.26340         0.034068     -0.027901      0.014886
      1.46846      2.64485     15.85338         0.014418     -0.009115      0.007524
      1.26732      5.93880     15.59252         0.044242     -0.017535      0.078632
      6.89823      5.25037     18.05689         0.055566      0.028432      0.023135
      4.34686      6.30441     18.74102         0.705272     -0.326900      0.360146
      3.33605      6.78183     17.76078        -0.054345      0.146376      1.217932
 -----------------------------------------------------------------------------------
    total drift:                                0.096918      0.035580     -0.010770


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1469497489 eV

  energy  without entropy=     -847.1585455868  energy(sigma->0) =     -847.15081503
 


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




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



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   0.984   0.500   2.115
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.471   1.999
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.966   0.489   2.078
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.116
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.118
   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   2.127
   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   0.942   0.466   2.027
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.601   0.899   0.438   1.938
   29        0.624   0.959   0.477   2.060
   30        0.627   0.973   0.491   2.091
   31        0.622   0.961   0.483   2.066
   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   4.219
   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   3.003   0.006   4.245
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.990   0.006   4.230
   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   2.987   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.950   0.006   4.196
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   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   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.953   0.007   4.200
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.973   0.005   4.208
   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   4.214
   91        1.231   3.008   0.005   4.244
   92        1.241   2.983   0.006   4.230
   93        1.231   3.007   0.005   4.242
   94        1.237   2.961   0.006   4.203
   95        1.232   2.991   0.005   4.228
   96        1.244   2.986   0.010   4.240
   97        1.244   2.953   0.011   4.207
   98        1.245   2.959   0.011   4.215
   99        1.244   2.962   0.011   4.216
  100        1.238   2.967   0.010   4.216
  101        1.254   2.918   0.015   4.188
  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   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.160   0.006   0.000   0.166
  117        0.149   0.005   0.000   0.154
--------------------------------------------------
tot         108.13  239.28   16.11  363.52
 

 total amount of memory used by VASP MPI-rank0   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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):     1045.104
                            User time (sec):      861.181
                          System time (sec):      183.923
                         Elapsed time (sec):     1046.203
  
                   Maximum memory used (kb):      945116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       301221
                          Major page faults:            0
                 Voluntary context switches:        22591