iterations/neb0_image05_iter13_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 2025.06.30  23:33:01
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.347  0.537-  43 1.64  39 1.64  35 1.65  41 1.67
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.325  0.594  0.617-  39 1.62  99 1.64  51 1.65  94 1.68
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.840  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.657  0.651-  97 1.64  92 1.64  82 1.66  62 1.68
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.543  0.214  0.650-  78 1.62  95 1.62  96 1.65  76 1.67
  31  0.578  0.508  0.706-  95 1.67  92 1.68 100 1.71  94 2.02
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.303  0.187  0.552-   3 1.64   7 1.65
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.357  0.439  0.595-  10 1.62   7 1.64
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.152  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.377  0.687  0.562-  14 1.62  10 1.65
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.592-   3 1.62  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.865  0.520-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.925  0.539  0.679-  29 1.67  24 1.68
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.428  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.515-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.149  0.662-  30 1.62   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.833  0.718  0.586-  28 1.65  24 1.66
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.71
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.68
  89  0.724  0.911  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.670  0.577  0.653-  24 1.64  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.408  0.607  0.680-  10 1.68  31 2.02
  95  0.566  0.339  0.695-  30 1.62  31 1.67
  96  0.542  0.270  0.584- 110 0.98  30 1.65
  97  0.829  0.780  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.166  0.646  0.626- 114 0.98  10 1.64
 100  0.685  0.487  0.764- 115 0.98  31 1.71
 101  0.437  0.638  0.779- 116 0.97
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.082  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.97
 113  0.148  0.269  0.675-  98 0.98
 114  0.118  0.613  0.660-  99 0.98
 115  0.777  0.523  0.770- 100 0.98
 116  0.502  0.603  0.807- 101 0.97
 117  0.372  0.678  0.732-
 
  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)
     0.125458640  0.129440610  0.386015120
     0.371127790  0.123339160  0.307150860
     0.303227610  0.088501140  0.609001120
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342972890  0.347485470  0.536575040
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.324980560  0.593752510  0.616794660
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343088080  0.839941470  0.538950810
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813682070  0.121519780  0.616700220
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835754180  0.353002080  0.535972080
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.818041450  0.656810410  0.651343310
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838821360  0.855805840  0.544737940
     0.964990380  0.387121860  0.650697920
     0.543428070  0.214097670  0.649942610
     0.578377330  0.508109670  0.706293680
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302642060  0.187106950  0.552351760
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.356960030  0.438856990  0.595188530
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195690770  0.406663410  0.513764200
     0.264636230  0.071637870  0.356300840
     0.151516140  0.071800130  0.637398810
     0.011309780  0.146078830  0.336132900
     0.896507320  0.230293270  0.658169190
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.376807370  0.687355980  0.562452360
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374908140  0.944042440  0.591568960
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184296560  0.865129240  0.519605080
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925463540  0.539423780  0.678700950
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783581390  0.200359250  0.555971720
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.919923360  0.428415890  0.585926070
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703399880  0.436013400  0.514524590
     0.756106810  0.098888730  0.359836870
     0.668162060  0.097265820  0.650987190
     0.505562790  0.187344010  0.337930610
     0.393259660  0.149378110  0.662424190
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.833065600  0.718374450  0.585571100
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886253600  0.977965840  0.593535470
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690808450  0.907037010  0.519234070
     0.773522520  0.623413830  0.359786520
     0.670003650  0.577320490  0.653005450
     0.517488120  0.682834440  0.334225970
     0.407537950  0.606814480  0.679744980
     0.565545250  0.339462160  0.694709190
     0.542098620  0.269896100  0.583580340
     0.829243820  0.779526750  0.698786450
     0.121169470  0.365959360  0.673166380
     0.166085410  0.646292980  0.625852870
     0.684950780  0.486768030  0.763566900
     0.436979830  0.638109190  0.779071020
     0.100458740  0.113454070  0.107461230
     0.197031780  0.299209550  0.072740640
     0.093246940  0.613493230  0.109756190
     0.207345730  0.789519700  0.071059290
     0.589663470  0.085324850  0.108238540
     0.686406930  0.265457860  0.071781510
     0.589933780  0.585027150  0.108510550
     0.691895640  0.763191920  0.071104820
     0.614676760  0.228225870  0.560290900
     0.081767530  0.014796220  0.619046740
     0.768012850  0.857596960  0.694862760
     0.148283510  0.269287970  0.674644080
     0.118374500  0.613319220  0.659884410
     0.777460270  0.522673670  0.769687150
     0.501800520  0.603139230  0.806742210
     0.372093480  0.678026710  0.731799730

  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) 
   0.12545864  0.12944061  0.38601512
   0.37112779  0.12333916  0.30715086
   0.30322761  0.08850114  0.60900112
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34297289  0.34748547  0.53657504
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32498056  0.59375251  0.61679466
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34308808  0.83994147  0.53895081
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81368207  0.12151978  0.61670022
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83575418  0.35300208  0.53597208
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81804145  0.65681041  0.65134331
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83882136  0.85580584  0.54473794
   0.96499038  0.38712186  0.65069792
   0.54342807  0.21409767  0.64994261
   0.57837733  0.50810967  0.70629368
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30264206  0.18710695  0.55235176
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35696003  0.43885699  0.59518853
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19569077  0.40666341  0.51376420
   0.26463623  0.07163787  0.35630084
   0.15151614  0.07180013  0.63739881
   0.01130978  0.14607883  0.33613290
   0.89650732  0.23029327  0.65816919
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37680737  0.68735598  0.56245236
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37490814  0.94404244  0.59156896
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18429656  0.86512924  0.51960508
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92546354  0.53942378  0.67870095
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78358139  0.20035925  0.55597172
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.91992336  0.42841589  0.58592607
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70339988  0.43601340  0.51452459
   0.75610681  0.09888873  0.35983687
   0.66816206  0.09726582  0.65098719
   0.50556279  0.18734401  0.33793061
   0.39325966  0.14937811  0.66242419
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83306560  0.71837445  0.58557110
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88625360  0.97796584  0.59353547
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69080845  0.90703701  0.51923407
   0.77352252  0.62341383  0.35978652
   0.67000365  0.57732049  0.65300545
   0.51748812  0.68283444  0.33422597
   0.40753795  0.60681448  0.67974498
   0.56554525  0.33946216  0.69470919
   0.54209862  0.26989610  0.58358034
   0.82924382  0.77952675  0.69878645
   0.12116947  0.36595936  0.67316638
   0.16608541  0.64629298  0.62585287
   0.68495078  0.48676803  0.76356690
   0.43697983  0.63810919  0.77907102
   0.10045874  0.11345407  0.10746123
   0.19703178  0.29920955  0.07274064
   0.09324694  0.61349323  0.10975619
   0.20734573  0.78951970  0.07105929
   0.58966347  0.08532485  0.10823854
   0.68640693  0.26545786  0.07178151
   0.58993378  0.58502715  0.10851055
   0.69189564  0.76319192  0.07110482
   0.61467676  0.22822587  0.56029090
   0.08176753  0.01479622  0.61904674
   0.76801285  0.85759696  0.69486276
   0.14828351  0.26928797  0.67464408
   0.11837450  0.61331922  0.65988441
   0.77746027  0.52267367  0.76968715
   0.50180052  0.60313923  0.80674221
   0.37209348  0.67802671  0.73179973
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95474686  0.86238343 14.26748336
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34203759  3.38600962 12.57070833
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.16671457  5.78571446 14.45006792
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34316004  8.18465846 12.62636711
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.92877847  1.18412762 14.44785541
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14385617  3.43976523 12.55658238
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.97125766  6.40017081 15.25946264
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17374375  8.33924596 12.76194614
   9.40317506  3.77223928 15.24434265
   5.29533701  2.08623621 15.22664749
   5.63589378  4.95118322 16.54682232
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94904108  1.82323000 12.94032028
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47833276  4.27636294 13.94388642
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90687348  3.96265840 12.03630327
   2.57870011  0.69806233  8.34730206
   1.47642175  0.69964344 14.93277535
   0.11020612  1.42343886  7.87481402
   8.73585421  2.24405132 15.41937717
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67173159  6.69781662 13.17695391
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65322489  9.19905163 13.85908829
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79584466  8.43009616 12.17314154
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.01801288  5.25631793 15.90038867
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63546781  1.95236465 13.02512755
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96402760  4.17462153 13.72688847
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85415352  4.24865409 12.05411745
   7.36774671  0.96360343  8.43014304
   6.51078492  0.94778928 15.25111957
   4.92636561  1.82553998  7.91693019
   3.83204797  1.45558810 15.51906195
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.11765779  7.00007052 13.71857235
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63593868  9.52961209 13.90515906
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73145860  8.83845888 12.16444964
   7.53745096  6.07474385  8.42896346
   6.52872997  5.62559560 15.29840272
   5.04256984  6.65375729  7.83013907
   3.97118020  5.91299447 15.92484787
   5.51085389  3.30782791 16.27542460
   5.28238242  2.62995397 13.67193346
   8.08041714  7.59595810 16.37094534
   1.18071409  3.56602511 15.77072654
   1.61838938  6.29768561 14.66228077
   6.67437958  4.74322345 17.88860099
   4.25807130  6.21794014 18.25182655
   0.97890211  1.10553276  2.51756731
   1.91994071  2.91559360  1.70414444
   0.90862802  5.97807435  2.57133290
   2.02044314  7.69333260  1.66475431
   5.74586954  0.83143264  2.53577788
   6.68856878  2.58670633  1.68167425
   5.74850353  5.70069176  2.54215044
   6.74205252  7.43678629  1.66582097
   5.98960705  2.22390591 13.12631591
   0.79676898  0.14417910 14.50282893
   7.48376297  8.35669921 16.27902239
   1.44492197  2.62402815 15.80534562
   1.15347901  5.97637874 15.45956079
   7.57582166  5.09309950 18.03198425
   4.88970484  5.87718166 18.90009834
   3.62579794  6.60690923 17.14436990
 


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


 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   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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         1358 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4224949E+04  (-0.2384771E+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  =     45940.93316175
  -Hartree energ DENC   =    -76070.34880752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.86587320
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02993233
  eigenvalues    EBANDS =     -1917.59132220
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4224.94875396 eV

  energy without entropy =     4224.91882163  energy(sigma->0) =     4224.93877651


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4649849E+04  (-0.4554096E+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  =     45940.93316175
  -Hartree energ DENC   =    -76070.34880752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.86587320
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00700867
  eigenvalues    EBANDS =     -6567.41727592
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.90012342 eV

  energy without entropy =     -424.90713209  energy(sigma->0) =     -424.90245965


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5145350E+03  (-0.5122119E+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  =     45940.93316175
  -Hartree energ DENC   =    -76070.34880752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.86587320
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02521834
  eigenvalues    EBANDS =     -7081.97046354
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -939.43510137 eV

  energy without entropy =     -939.46031971  energy(sigma->0) =     -939.44350748


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1239437E+02  (-0.1234820E+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  =     45940.93316175
  -Hartree energ DENC   =    -76070.34880752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.86587320
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02539124
  eigenvalues    EBANDS =     -7094.36500344
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.82946837 eV

  energy without entropy =     -951.85485961  energy(sigma->0) =     -951.83793212


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4034634E+00  (-0.4029514E+00)
 number of electron     560.0000304 magnetization 
 augmentation part       51.8612275 magnetization 

 Broyden mixing:
  rms(total) = 0.80956E+01    rms(broyden)= 0.80900E+01
  rms(prec ) = 0.84095E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -76070.34880752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.86587320
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02543807
  eigenvalues    EBANDS =     -7094.76851371
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.23293181 eV

  energy without entropy =     -952.25836988  energy(sigma->0) =     -952.24141117


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081753E+03  (-0.4726755E+02)
 number of electron     560.0000254 magnetization 
 augmentation part       42.1453452 magnetization 

 Broyden mixing:
  rms(total) = 0.37445E+01    rms(broyden)= 0.37421E+01
  rms(prec ) = 0.37771E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1266
  1.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77377.54586207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1798.65478474
  PAW double counting   =     45705.68453370   -45308.97094434
  entropy T*S    EENTRO =         0.01860436
  eigenvalues    EBANDS =     -5739.54911241
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.05766327 eV

  energy without entropy =     -844.07626763  energy(sigma->0) =     -844.06386472


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.4243488E+00  (-0.1437038E+01)
 number of electron     560.0000254 magnetization 
 augmentation part       41.5136015 magnetization 

 Broyden mixing:
  rms(total) = 0.14585E+01    rms(broyden)= 0.14582E+01
  rms(prec ) = 0.14865E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2718
  1.2718  1.2718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77581.31917253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.20503942
  PAW double counting   =     64945.43889466   -64548.27338330
  entropy T*S    EENTRO =         0.02067172
  eigenvalues    EBANDS =     -5546.35569720
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.63331449 eV

  energy without entropy =     -843.65398621  energy(sigma->0) =     -843.64020506


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3249259E+00  (-0.9355728E-01)
 number of electron     560.0000255 magnetization 
 augmentation part       41.7061872 magnetization 

 Broyden mixing:
  rms(total) = 0.59859E+00    rms(broyden)= 0.59857E+00
  rms(prec ) = 0.61581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5558
  1.0827  1.0827  2.5021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77682.21629779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.17683448
  PAW double counting   =     74848.91087858   -74451.83000076
  entropy T*S    EENTRO =         0.01719759
  eigenvalues    EBANDS =     -5449.01733345
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.30838862 eV

  energy without entropy =     -843.32558621  energy(sigma->0) =     -843.31412115


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4054957E-01  (-0.4101948E-01)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6408972 magnetization 

 Broyden mixing:
  rms(total) = 0.87208E-01    rms(broyden)= 0.87162E-01
  rms(prec ) = 0.98201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  2.5100  1.0361  1.0361  1.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77808.97280219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1818.92848840
  PAW double counting   =     82647.27791969   -82250.73653799
  entropy T*S    EENTRO =         0.01517020
  eigenvalues    EBANDS =     -5327.43040989
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26783905 eV

  energy without entropy =     -843.28300925  energy(sigma->0) =     -843.27289578


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1559436E-02  (-0.6916744E-02)
 number of electron     560.0000254 magnetization 
 augmentation part       41.5981489 magnetization 

 Broyden mixing:
  rms(total) = 0.56995E-01    rms(broyden)= 0.56963E-01
  rms(prec ) = 0.66024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3960
  2.5570  1.6859  1.0240  1.0240  0.6891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77834.30437414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.48921721
  PAW double counting   =     82179.29356005   -81782.72320429
  entropy T*S    EENTRO =         0.01545560
  eigenvalues    EBANDS =     -5302.69038565
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26939849 eV

  energy without entropy =     -843.28485409  energy(sigma->0) =     -843.27455035


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3046160E-02  (-0.7028186E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6101768 magnetization 

 Broyden mixing:
  rms(total) = 0.32292E-01    rms(broyden)= 0.32288E-01
  rms(prec ) = 0.41926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4758
  2.4926  2.2819  1.0230  1.0230  1.0173  1.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77847.15728062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.63009520
  PAW double counting   =     81999.42701041   -81602.77648061
  entropy T*S    EENTRO =         0.01515918
  eigenvalues    EBANDS =     -5290.05518862
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26635233 eV

  energy without entropy =     -843.28151150  energy(sigma->0) =     -843.27140539


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.2621182E-02  (-0.6827929E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6109103 magnetization 

 Broyden mixing:
  rms(total) = 0.11890E-01    rms(broyden)= 0.11877E-01
  rms(prec ) = 0.21670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4913
  2.8912  2.5068  1.1374  1.1374  0.8953  0.9355  0.9355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77865.88302487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.77179265
  PAW double counting   =     81681.38091986   -81284.66411869
  entropy T*S    EENTRO =         0.01496421
  eigenvalues    EBANDS =     -5271.53459704
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26373114 eV

  energy without entropy =     -843.27869535  energy(sigma->0) =     -843.26871921


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.7455203E-03  (-0.3617861E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6155401 magnetization 

 Broyden mixing:
  rms(total) = 0.12937E-01    rms(broyden)= 0.12932E-01
  rms(prec ) = 0.17976E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4911
  3.0461  2.5389  1.1471  1.1471  1.1376  1.1376  0.8871  0.8871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77879.28097895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.84921194
  PAW double counting   =     81603.36970034   -81206.60990988
  entropy T*S    EENTRO =         0.01493914
  eigenvalues    EBANDS =     -5258.25777200
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26447666 eV

  energy without entropy =     -843.27941580  energy(sigma->0) =     -843.26945638


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2888454E-02  (-0.2545666E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6141827 magnetization 

 Broyden mixing:
  rms(total) = 0.88424E-02    rms(broyden)= 0.88337E-02
  rms(prec ) = 0.12354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6303
  3.6037  2.4665  2.4665  1.1010  1.1010  1.0147  1.0147  0.9523  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77888.35709643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.88585214
  PAW double counting   =     81641.87222749   -81245.10973956
  entropy T*S    EENTRO =         0.01504451
  eigenvalues    EBANDS =     -5249.22398601
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.26736512 eV

  energy without entropy =     -843.28240963  energy(sigma->0) =     -843.27237995


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4991114E-02  (-0.1225779E-03)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6138724 magnetization 

 Broyden mixing:
  rms(total) = 0.37514E-02    rms(broyden)= 0.37451E-02
  rms(prec ) = 0.53890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7207
  4.8662  2.7905  2.4717  1.0654  1.0654  1.1086  1.1086  0.9130  0.9089  0.9089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77899.81536172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.91969364
  PAW double counting   =     81741.11302754   -81344.35319153
  entropy T*S    EENTRO =         0.01511953
  eigenvalues    EBANDS =     -5237.80197643
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27235623 eV

  energy without entropy =     -843.28747577  energy(sigma->0) =     -843.27739608


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2021051E-02  (-0.5579849E-04)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6115893 magnetization 

 Broyden mixing:
  rms(total) = 0.33497E-02    rms(broyden)= 0.33476E-02
  rms(prec ) = 0.40398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6656
  5.2351  2.7651  2.4757  1.0455  1.0455  1.0871  1.0871  0.9953  0.8637  0.8608
  0.8608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77904.01470307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.93173371
  PAW double counting   =     81741.46122201   -81344.70721424
  entropy T*S    EENTRO =         0.01514680
  eigenvalues    EBANDS =     -5233.61089523
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27437728 eV

  energy without entropy =     -843.28952408  energy(sigma->0) =     -843.27942622


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.8182473E-03  (-0.7871603E-05)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6119869 magnetization 

 Broyden mixing:
  rms(total) = 0.21582E-02    rms(broyden)= 0.21575E-02
  rms(prec ) = 0.27263E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
  5.7058  2.8388  2.4858  1.4660  1.4660  1.1264  1.1264  0.9125  0.9396  0.9396
  0.9932  0.9932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77904.88933644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92882444
  PAW double counting   =     81732.33171213   -81335.57666966
  entropy T*S    EENTRO =         0.01516626
  eigenvalues    EBANDS =     -5232.73522500
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27519553 eV

  energy without entropy =     -843.29036179  energy(sigma->0) =     -843.28025095


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




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



 eigenvalue-minimisations  :  2742
 total energy-change (2. order) :-0.9963286E-03  (-0.5184252E-05)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6120475 magnetization 

 Broyden mixing:
  rms(total) = 0.13271E-02    rms(broyden)= 0.13264E-02
  rms(prec ) = 0.16560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8345
  6.8607  3.0743  2.4791  2.3115  0.9499  0.9499  1.1711  1.1711  1.0125  1.0125
  1.0697  0.9405  0.8454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77905.76995269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92474437
  PAW double counting   =     81726.71593620   -81329.96241752
  entropy T*S    EENTRO =         0.01518778
  eigenvalues    EBANDS =     -5231.85002274
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27619186 eV

  energy without entropy =     -843.29137964  energy(sigma->0) =     -843.28125445


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




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



 eigenvalue-minimisations  :  2346
 total energy-change (2. order) :-0.4797820E-03  (-0.2666647E-05)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6122502 magnetization 

 Broyden mixing:
  rms(total) = 0.10055E-02    rms(broyden)= 0.10052E-02
  rms(prec ) = 0.11521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8370
  7.1939  3.1957  2.5461  2.4319  1.2268  1.2268  1.0097  1.0097  1.0433  1.0433
  1.0018  1.0018  0.8934  0.8934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77906.27974178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92205743
  PAW double counting   =     81719.14968385   -81322.39638942
  entropy T*S    EENTRO =         0.01519429
  eigenvalues    EBANDS =     -5231.33780873
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27667164 eV

  energy without entropy =     -843.29186593  energy(sigma->0) =     -843.28173640


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




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



 eigenvalue-minimisations  :  2193
 total energy-change (2. order) :-0.1309529E-03  (-0.2338035E-05)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6122420 magnetization 

 Broyden mixing:
  rms(total) = 0.64638E-03    rms(broyden)= 0.64567E-03
  rms(prec ) = 0.73491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8364
  7.4643  3.3465  2.7214  2.4481  1.1245  1.1245  1.2290  1.2290  1.1044  1.1044
  0.9153  0.9243  0.9243  0.9427  0.9427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77906.36697936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92290434
  PAW double counting   =     81718.28016569   -81321.52666533
  entropy T*S    EENTRO =         0.01519096
  eigenvalues    EBANDS =     -5231.25175163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27680259 eV

  energy without entropy =     -843.29199356  energy(sigma->0) =     -843.28186625


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.6677644E-04  (-0.5413951E-06)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6122922 magnetization 

 Broyden mixing:
  rms(total) = 0.35916E-03    rms(broyden)= 0.35900E-03
  rms(prec ) = 0.41735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8827
  7.8041  3.8746  2.7468  2.4555  1.5254  1.5254  1.0685  1.0685  1.0191  1.0191
  1.1278  1.0823  1.0823  0.8690  0.9274  0.9274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77906.38223581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92280646
  PAW double counting   =     81717.51991011   -81320.76570724
  entropy T*S    EENTRO =         0.01519404
  eigenvalues    EBANDS =     -5231.23716968
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27686937 eV

  energy without entropy =     -843.29206341  energy(sigma->0) =     -843.28193405


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.3760099E-04  (-0.5675308E-06)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6122438 magnetization 

 Broyden mixing:
  rms(total) = 0.30790E-03    rms(broyden)= 0.30764E-03
  rms(prec ) = 0.33646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8862
  8.0016  4.2886  2.8025  2.4593  1.7929  1.3775  1.3775  1.1158  1.1158  0.9717
  0.9717  1.0169  1.0169  1.0537  0.9264  0.8886  0.8886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77906.42554777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92365440
  PAW double counting   =     81718.60578985   -81321.85129968
  entropy T*S    EENTRO =         0.01519511
  eigenvalues    EBANDS =     -5231.19503162
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27690697 eV

  energy without entropy =     -843.29210208  energy(sigma->0) =     -843.28197201


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.6688853E-05  (-0.1971826E-06)
 number of electron     560.0000254 magnetization 
 augmentation part       41.6122438 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.93316175
  -Hartree energ DENC   =    -77906.42879993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.92405894
  PAW double counting   =     81719.12389804   -81322.36934822
  entropy T*S    EENTRO =         0.01519608
  eigenvalues    EBANDS =     -5231.19225131
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.27691366 eV

  energy without entropy =     -843.29210974  energy(sigma->0) =     -843.28197902


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




 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 -90.2553       2 -90.2721       3 -90.1672       4 -89.9742       5 -90.0184
       6 -90.2179       7 -90.3546       8 -90.1474       9 -90.2179      10 -90.0217
      11 -89.9495      12 -90.3559      13 -90.2062      14 -90.1988      15 -90.3984
      16 -90.2517      17 -91.0946      18 -89.9870      19 -90.3186      20 -90.1883
      21 -90.3620      22 -90.1895      23 -90.1488      24 -90.5557      25 -89.9681
      26 -90.4942      27 -90.1840      28 -91.1125      29 -90.7159      30 -90.5138
      31 -91.2283      32 -75.4741      33 -76.2399      34 -76.1361      35 -75.9807
      36 -76.4871      37 -76.0659      38 -76.1301      39 -75.7946      40 -76.0695
      41 -76.1893      42 -76.0778      43 -75.7039      44 -76.1549      45 -76.2651
      46 -76.1571      47 -76.6304      48 -75.5016      49 -75.9444      50 -76.0900
      51 -75.9964      52 -76.4623      53 -76.1642      54 -76.1444      55 -76.1625
      56 -76.0587      57 -76.2400      58 -76.0591      59 -76.2861      60 -76.0877
      61 -76.0456      62 -76.4211      63 -75.5021      64 -76.4329      65 -76.1184
      66 -76.8316      67 -76.5354      68 -76.3626      69 -76.1011      70 -76.4995
      71 -76.0801      72 -76.2848      73 -76.0629      74 -76.4530      75 -76.2274
      76 -76.7156      77 -76.2494      78 -76.3061      79 -75.5276      80 -76.0452
      81 -76.0777      82 -76.4380      83 -76.5245      84 -76.1750      85 -76.1426
      86 -76.8442      87 -76.0586      88 -76.4523      89 -76.0466      90 -76.3824
      91 -76.1396      92 -76.0708      93 -76.1524      94 -76.1522      95 -76.2951
      96 -76.3850      97 -76.2280      98 -76.2666      99 -75.9171     100 -75.7345
     101 -74.6251     102 -38.9617     103 -40.7035     104 -38.9996     105 -40.6679
     106 -38.9726     107 -40.7438     108 -39.0034     109 -40.7330     110 -40.3751
     111 -40.2688     112 -40.4935     113 -40.1439     114 -39.9757     115 -40.0137
     116 -39.3418     117 -38.0439
 
 
 
 E-fermi :  -1.2385     XC(G=0):  -6.1540     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3372      2.00000
      2     -21.8190      2.00000
      3     -21.7453      2.00000
      4     -21.6203      2.00000
      5     -21.5869      2.00000
      6     -21.4950      2.00000
      7     -21.4647      2.00000
      8     -21.4378      2.00000
      9     -21.4028      2.00000
     10     -21.3959      2.00000
     11     -21.3558      2.00000
     12     -21.3249      2.00000
     13     -21.2441      2.00000
     14     -21.1355      2.00000
     15     -21.0674      2.00000
     16     -21.0386      2.00000
     17     -21.0231      2.00000
     18     -20.9675      2.00000
     19     -20.9626      2.00000
     20     -20.9309      2.00000
     21     -20.8747      2.00000
     22     -20.8115      2.00000
     23     -20.8021      2.00000
     24     -20.7142      2.00000
     25     -20.6570      2.00000
     26     -20.5654      2.00000
     27     -20.5288      2.00000
     28     -20.4833      2.00000
     29     -20.4716      2.00000
     30     -20.4400      2.00000
     31     -20.4017      2.00000
     32     -20.3543      2.00000
     33     -20.3202      2.00000
     34     -20.2886      2.00000
     35     -20.2153      2.00000
     36     -20.2004      2.00000
     37     -20.1677      2.00000
     38     -20.1515      2.00000
     39     -20.1424      2.00000
     40     -20.0665      2.00000
     41     -20.0634      2.00000
     42     -20.0126      2.00000
     43     -20.0026      2.00000
     44     -19.9443      2.00000
     45     -19.9335      2.00000
     46     -19.9049      2.00000
     47     -19.9012      2.00000
     48     -19.8723      2.00000
     49     -19.8586      2.00000
     50     -19.8531      2.00000
     51     -19.8227      2.00000
     52     -19.8070      2.00000
     53     -19.8011      2.00000
     54     -19.7949      2.00000
     55     -19.7848      2.00000
     56     -19.7755      2.00000
     57     -19.7413      2.00000
     58     -19.7184      2.00000
     59     -19.7129      2.00000
     60     -19.6914      2.00000
     61     -19.6894      2.00000
     62     -19.6857      2.00000
     63     -19.6792      2.00000
     64     -19.6680      2.00000
     65     -19.6196      2.00000
     66     -19.6066      2.00000
     67     -19.5787      2.00000
     68     -19.5253      2.00000
     69     -19.3670      2.00000
     70     -18.2287      2.00000
     71     -11.6631      2.00000
     72     -11.2127      2.00000
     73     -11.1042      2.00000
     74     -10.9028      2.00000
     75     -10.8704      2.00000
     76     -10.8109      2.00000
     77     -10.7920      2.00000
     78     -10.7699      2.00000
     79     -10.7559      2.00000
     80     -10.5781      2.00000
     81     -10.4367      2.00000
     82     -10.0241      2.00000
     83      -9.9959      2.00000
     84      -9.9750      2.00000
     85      -9.9054      2.00000
     86      -9.8805      2.00000
     87      -9.8559      2.00000
     88      -9.8210      2.00000
     89      -9.7526      2.00000
     90      -9.6574      2.00000
     91      -9.6199      2.00000
     92      -9.3682      2.00000
     93      -9.0668      2.00000
     94      -8.9762      2.00000
     95      -8.9560      2.00000
     96      -8.8687      2.00000
     97      -8.8388      2.00000
     98      -8.7701      2.00000
     99      -8.7537      2.00000
    100      -8.7035      2.00000
    101      -8.6354      2.00000
    102      -8.5907      2.00000
    103      -8.4417      2.00000
    104      -8.4230      2.00000
    105      -8.3856      2.00000
    106      -8.3345      2.00000
    107      -8.2236      2.00000
    108      -8.1556      2.00000
    109      -8.1171      2.00000
    110      -8.0634      2.00000
    111      -8.0497      2.00000
    112      -8.0201      2.00000
    113      -8.0164      2.00000
    114      -7.9858      2.00000
    115      -7.9463      2.00000
    116      -7.9244      2.00000
    117      -7.9095      2.00000
    118      -7.8942      2.00000
    119      -7.8881      2.00000
    120      -7.8513      2.00000
    121      -7.7961      2.00000
    122      -7.7851      2.00000
    123      -7.7566      2.00000
    124      -7.7288      2.00000
    125      -7.6917      2.00000
    126      -7.6679      2.00000
    127      -7.6453      2.00000
    128      -7.5880      2.00000
    129      -7.5642      2.00000
    130      -7.5366      2.00000
    131      -7.5194      2.00000
    132      -7.4730      2.00000
    133      -7.4597      2.00000
    134      -7.4282      2.00000
    135      -7.3461      2.00000
    136      -7.3023      2.00000
    137      -7.2787      2.00000
    138      -7.1064      2.00000
    139      -6.9991      2.00000
    140      -6.8511      2.00000
    141      -6.5795      2.00000
    142      -6.5122      2.00000
    143      -6.1271      2.00000
    144      -5.8940      2.00000
    145      -5.7763      2.00000
    146      -5.7457      2.00000
    147      -5.6954      2.00000
    148      -5.6418      2.00000
    149      -5.5954      2.00000
    150      -5.5612      2.00000
    151      -5.5372      2.00000
    152      -5.5171      2.00000
    153      -5.4964      2.00000
    154      -5.4592      2.00000
    155      -5.4134      2.00000
    156      -5.4080      2.00000
    157      -5.3950      2.00000
    158      -5.3803      2.00000
    159      -5.3531      2.00000
    160      -5.3480      2.00000
    161      -5.3013      2.00000
    162      -5.2742      2.00000
    163      -5.2543      2.00000
    164      -5.2278      2.00000
    165      -5.2137      2.00000
    166      -5.1635      2.00000
    167      -5.1285      2.00000
    168      -5.0591      2.00000
    169      -5.0454      2.00000
    170      -5.0342      2.00000
    171      -4.9948      2.00000
    172      -4.9798      2.00000
    173      -4.9475      2.00000
    174      -4.9306      2.00000
    175      -4.9107      2.00000
    176      -4.8998      2.00000
    177      -4.8650      2.00000
    178      -4.8275      2.00000
    179      -4.8086      2.00000
    180      -4.7974      2.00000
    181      -4.7605      2.00000
    182      -4.7582      2.00000
    183      -4.7463      2.00000
    184      -4.6979      2.00000
    185      -4.6703      2.00000
    186      -4.6585      2.00000
    187      -4.6528      2.00000
    188      -4.6311      2.00000
    189      -4.6100      2.00000
    190      -4.5965      2.00000
    191      -4.5367      2.00000
    192      -4.5266      2.00000
    193      -4.5159      2.00000
    194      -4.4940      2.00000
    195      -4.4838      2.00000
    196      -4.4439      2.00000
    197      -4.4099      2.00000
    198      -4.3808      2.00000
    199      -4.3756      2.00000
    200      -4.3408      2.00000
    201      -4.3261      2.00000
    202      -4.2845      2.00000
    203      -4.2744      2.00000
    204      -4.2534      2.00000
    205      -4.2437      2.00000
    206      -4.2258      2.00000
    207      -4.1915      2.00000
    208      -4.1756      2.00000
    209      -4.1682      2.00000
    210      -4.1500      2.00000
    211      -4.1130      2.00000
    212      -4.1025      2.00000
    213      -4.0737      2.00000
    214      -4.0014      2.00000
    215      -3.9801      2.00000
    216      -3.9676      2.00000
    217      -3.9101      2.00000
    218      -3.9019      2.00000
    219      -3.8914      2.00000
    220      -3.8671      2.00000
    221      -3.8569      2.00000
    222      -3.8297      2.00000
    223      -3.7776      2.00000
    224      -3.7610      2.00000
    225      -3.7465      2.00000
    226      -3.7334      2.00000
    227      -3.7249      2.00000
    228      -3.7023      2.00000
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    230      -3.6609      2.00000
    231      -3.6427      2.00000
    232      -3.6189      2.00000
    233      -3.5989      2.00000
    234      -3.5686      2.00000
    235      -3.5420      2.00000
    236      -3.5235      2.00000
    237      -3.5100      2.00000
    238      -3.4810      2.00000
    239      -3.4711      2.00000
    240      -3.4502      2.00000
    241      -3.4189      2.00000
    242      -3.3917      2.00000
    243      -3.3635      2.00000
    244      -3.3456      2.00000
    245      -3.3095      2.00000
    246      -3.3023      2.00000
    247      -3.2894      2.00000
    248      -3.2342      2.00000
    249      -3.2307      2.00000
    250      -3.2186      2.00000
    251      -3.2022      2.00000
    252      -3.1647      2.00000
    253      -3.1459      2.00000
    254      -3.1221      2.00000
    255      -3.0956      2.00000
    256      -3.0746      2.00000
    257      -3.0614      2.00000
    258      -3.0373      2.00000
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    262      -2.9724      2.00000
    263      -2.9663      2.00000
    264      -2.9503      2.00000
    265      -2.8861      2.00000
    266      -2.8397      2.00000
    267      -2.8252      2.00000
    268      -2.8066      2.00000
    269      -2.7742      2.00000
    270      -2.7279      2.00000
    271      -2.7114      2.00000
    272      -2.6628      2.00000
    273      -2.6324      2.00000
    274      -2.6179      2.00000
    275      -2.5874      2.00000
    276      -2.5192      2.00000
    277      -2.4473      2.00000
    278      -2.4350      2.00000
    279      -1.6579      2.01156
    280      -1.4020      1.98855
    281       2.2561     -0.00000
    282       2.9996     -0.00000
    283       3.1399     -0.00000
    284       3.6935     -0.00000
    285       3.8500     -0.00000
    286       4.4081      0.00000
    287       4.4238      0.00000
    288       4.4360      0.00000
    289       4.5870      0.00000
    290       4.6505      0.00000
    291       4.7359      0.00000
    292       4.8767      0.00000
    293       5.0416      0.00000
    294       5.1309      0.00000
    295       5.2178      0.00000
    296       5.2456      0.00000
    297       5.3193      0.00000
    298       5.3587      0.00000
    299       5.4423      0.00000
    300       5.4781      0.00000
    301       5.4872      0.00000
    302       5.5519      0.00000
    303       5.6937      0.00000
    304       5.7365      0.00000
    305       5.8107      0.00000
    306       5.8581      0.00000
    307       5.9155      0.00000
    308       5.9825      0.00000
    309       6.0672      0.00000
    310       6.0740      0.00000
    311       6.1682      0.00000
    312       6.1838      0.00000
    313       6.2345      0.00000
    314       6.2401      0.00000
    315       6.2960      0.00000
    316       6.3282      0.00000
    317       6.3625      0.00000
    318       6.3832      0.00000
    319       6.4130      0.00000
    320       6.4410      0.00000
    321       6.4747      0.00000
    322       6.5452      0.00000
    323       6.5704      0.00000
    324       6.6066      0.00000
    325       6.6372      0.00000
    326       6.6452      0.00000
    327       6.7099      0.00000
    328       6.7323      0.00000
    329       6.7428      0.00000
    330       6.7981      0.00000
    331       6.8224      0.00000
    332       6.8343      0.00000
    333       6.8545      0.00000
    334       6.8778      0.00000
    335       6.9153      0.00000
    336       6.9437      0.00000
    337       6.9551      0.00000
    338       6.9946      0.00000
    339       7.0816      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3202      2.00000
      2     -21.8307      2.00000
      3     -21.7397      2.00000
      4     -21.6490      2.00000
      5     -21.5426      2.00000
      6     -21.5232      2.00000
      7     -21.5082      2.00000
      8     -21.4166      2.00000
      9     -21.3559      2.00000
     10     -21.3258      2.00000
     11     -21.3099      2.00000
     12     -21.2906      2.00000
     13     -21.2797      2.00000
     14     -21.2687      2.00000
     15     -21.2186      2.00000
     16     -21.1398      2.00000
     17     -21.0918      2.00000
     18     -20.9967      2.00000
     19     -20.8762      2.00000
     20     -20.8417      2.00000
     21     -20.8022      2.00000
     22     -20.7663      2.00000
     23     -20.7461      2.00000
     24     -20.6381      2.00000
     25     -20.6335      2.00000
     26     -20.5838      2.00000
     27     -20.5639      2.00000
     28     -20.5424      2.00000
     29     -20.4966      2.00000
     30     -20.4271      2.00000
     31     -20.3644      2.00000
     32     -20.3516      2.00000
     33     -20.2582      2.00000
     34     -20.2531      2.00000
     35     -20.2484      2.00000
     36     -20.2177      2.00000
     37     -20.1681      2.00000
     38     -20.1346      2.00000
     39     -20.1155      2.00000
     40     -20.0703      2.00000
     41     -20.0200      2.00000
     42     -19.9977      2.00000
     43     -19.9852      2.00000
     44     -19.9607      2.00000
     45     -19.9365      2.00000
     46     -19.9320      2.00000
     47     -19.9080      2.00000
     48     -19.8862      2.00000
     49     -19.8729      2.00000
     50     -19.8532      2.00000
     51     -19.8411      2.00000
     52     -19.8197      2.00000
     53     -19.8010      2.00000
     54     -19.7853      2.00000
     55     -19.7752      2.00000
     56     -19.7681      2.00000
     57     -19.7585      2.00000
     58     -19.7436      2.00000
     59     -19.7331      2.00000
     60     -19.7163      2.00000
     61     -19.6916      2.00000
     62     -19.6902      2.00000
     63     -19.6838      2.00000
     64     -19.6731      2.00000
     65     -19.6214      2.00000
     66     -19.5968      2.00000
     67     -19.5773      2.00000
     68     -19.5326      2.00000
     69     -19.3715      2.00000
     70     -18.2290      2.00000
     71     -11.4413      2.00000
     72     -11.3301      2.00000
     73     -11.1244      2.00000
     74     -10.9931      2.00000
     75     -10.9326      2.00000
     76     -10.7854      2.00000
     77     -10.6573      2.00000
     78     -10.5921      2.00000
     79     -10.5680      2.00000
     80     -10.5156      2.00000
     81     -10.4931      2.00000
     82     -10.4359      2.00000
     83     -10.4159      2.00000
     84     -10.2821      2.00000
     85      -9.9288      2.00000
     86      -9.8907      2.00000
     87      -9.8300      2.00000
     88      -9.6906      2.00000
     89      -9.4373      2.00000
     90      -9.2380      2.00000
     91      -9.2104      2.00000
     92      -9.1843      2.00000
     93      -9.1692      2.00000
     94      -9.1354      2.00000
     95      -9.0910      2.00000
     96      -9.0680      2.00000
     97      -9.0035      2.00000
     98      -8.8741      2.00000
     99      -8.7778      2.00000
    100      -8.7464      2.00000
    101      -8.6405      2.00000
    102      -8.5334      2.00000
    103      -8.4837      2.00000
    104      -8.4313      2.00000
    105      -8.3706      2.00000
    106      -8.2916      2.00000
    107      -8.2612      2.00000
    108      -8.1732      2.00000
    109      -8.1236      2.00000
    110      -8.0589      2.00000
    111      -8.0574      2.00000
    112      -8.0438      2.00000
    113      -7.9817      2.00000
    114      -7.9456      2.00000
    115      -7.9127      2.00000
    116      -7.9021      2.00000
    117      -7.8820      2.00000
    118      -7.8674      2.00000
    119      -7.8589      2.00000
    120      -7.8121      2.00000
    121      -7.7951      2.00000
    122      -7.7747      2.00000
    123      -7.7194      2.00000
    124      -7.7124      2.00000
    125      -7.7100      2.00000
    126      -7.6589      2.00000
    127      -7.6489      2.00000
    128      -7.6222      2.00000
    129      -7.6067      2.00000
    130      -7.5368      2.00000
    131      -7.4924      2.00000
    132      -7.4826      2.00000
    133      -7.4533      2.00000
    134      -7.4332      2.00000
    135      -7.4010      2.00000
    136      -7.3541      2.00000
    137      -7.3356      2.00000
    138      -7.0812      2.00000
    139      -6.9821      2.00000
    140      -6.8443      2.00000
    141      -6.5882      2.00000
    142      -6.5427      2.00000
    143      -6.0366      2.00000
    144      -5.9211      2.00000
    145      -5.7518      2.00000
    146      -5.7347      2.00000
    147      -5.7134      2.00000
    148      -5.7115      2.00000
    149      -5.5973      2.00000
    150      -5.5682      2.00000
    151      -5.5444      2.00000
    152      -5.5385      2.00000
    153      -5.4968      2.00000
    154      -5.4654      2.00000
    155      -5.4300      2.00000
    156      -5.3754      2.00000
    157      -5.3282      2.00000
    158      -5.3161      2.00000
    159      -5.3071      2.00000
    160      -5.2919      2.00000
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    162      -5.2451      2.00000
    163      -5.2167      2.00000
    164      -5.1844      2.00000
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    166      -5.1555      2.00000
    167      -5.1256      2.00000
    168      -5.1165      2.00000
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    170      -5.0649      2.00000
    171      -5.0480      2.00000
    172      -5.0114      2.00000
    173      -4.9956      2.00000
    174      -4.9762      2.00000
    175      -4.9569      2.00000
    176      -4.8961      2.00000
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    178      -4.8725      2.00000
    179      -4.8557      2.00000
    180      -4.7961      2.00000
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    182      -4.7692      2.00000
    183      -4.7217      2.00000
    184      -4.6999      2.00000
    185      -4.6872      2.00000
    186      -4.6524      2.00000
    187      -4.6360      2.00000
    188      -4.6028      2.00000
    189      -4.5739      2.00000
    190      -4.5598      2.00000
    191      -4.5302      2.00000
    192      -4.5204      2.00000
    193      -4.5029      2.00000
    194      -4.4701      2.00000
    195      -4.4466      2.00000
    196      -4.4118      2.00000
    197      -4.4054      2.00000
    198      -4.3779      2.00000
    199      -4.3567      2.00000
    200      -4.3399      2.00000
    201      -4.3076      2.00000
    202      -4.3000      2.00000
    203      -4.2730      2.00000
    204      -4.2350      2.00000
    205      -4.2133      2.00000
    206      -4.1903      2.00000
    207      -4.1836      2.00000
    208      -4.1425      2.00000
    209      -4.1311      2.00000
    210      -4.1171      2.00000
    211      -4.0916      2.00000
    212      -4.0761      2.00000
    213      -4.0563      2.00000
    214      -4.0444      2.00000
    215      -4.0173      2.00000
    216      -4.0005      2.00000
    217      -3.9489      2.00000
    218      -3.8986      2.00000
    219      -3.8790      2.00000
    220      -3.8695      2.00000
    221      -3.8476      2.00000
    222      -3.8393      2.00000
    223      -3.8272      2.00000
    224      -3.8108      2.00000
    225      -3.7819      2.00000
    226      -3.7623      2.00000
    227      -3.7316      2.00000
    228      -3.7212      2.00000
    229      -3.6976      2.00000
    230      -3.6764      2.00000
    231      -3.6653      2.00000
    232      -3.6327      2.00000
    233      -3.6110      2.00000
    234      -3.5838      2.00000
    235      -3.5811      2.00000
    236      -3.5451      2.00000
    237      -3.5376      2.00000
    238      -3.5215      2.00000
    239      -3.4939      2.00000
    240      -3.4535      2.00000
    241      -3.3681      2.00000
    242      -3.3387      2.00000
    243      -3.3296      2.00000
    244      -3.3243      2.00000
    245      -3.3023      2.00000
    246      -3.2911      2.00000
    247      -3.2842      2.00000
    248      -3.2564      2.00000
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    250      -3.2151      2.00000
    251      -3.1703      2.00000
    252      -3.1263      2.00000
    253      -3.1153      2.00000
    254      -3.1069      2.00000
    255      -3.1006      2.00000
    256      -3.0689      2.00000
    257      -3.0621      2.00000
    258      -3.0378      2.00000
    259      -3.0089      2.00000
    260      -3.0013      2.00000
    261      -2.9802      2.00000
    262      -2.9670      2.00000
    263      -2.9482      2.00000
    264      -2.9302      2.00000
    265      -2.9025      2.00000
    266      -2.8614      2.00000
    267      -2.8481      2.00000
    268      -2.7961      2.00000
    269      -2.7540      2.00000
    270      -2.7424      2.00000
    271      -2.7099      2.00000
    272      -2.6634      2.00000
    273      -2.6547      2.00000
    274      -2.6174      2.00000
    275      -2.6000      2.00000
    276      -2.5402      2.00000
    277      -2.4899      2.00000
    278      -2.4399      2.00000
    279      -1.6537      2.01243
    280      -1.4017      1.98786
    281       2.4332     -0.00000
    282       3.0545     -0.00000
    283       3.5578     -0.00000
    284       3.6294     -0.00000
    285       3.7389     -0.00000
    286       4.0289     -0.00000
    287       4.1330      0.00000
    288       4.4455      0.00000
    289       4.6262      0.00000
    290       4.6963      0.00000
    291       4.7578      0.00000
    292       4.7777      0.00000
    293       4.8310      0.00000
    294       4.9815      0.00000
    295       5.1079      0.00000
    296       5.1921      0.00000
    297       5.2675      0.00000
    298       5.4673      0.00000
    299       5.4809      0.00000
    300       5.5639      0.00000
    301       5.6340      0.00000
    302       5.6850      0.00000
    303       5.7110      0.00000
    304       5.7377      0.00000
    305       5.8082      0.00000
    306       5.9162      0.00000
    307       5.9307      0.00000
    308       6.0006      0.00000
    309       6.0494      0.00000
    310       6.1281      0.00000
    311       6.1447      0.00000
    312       6.1536      0.00000
    313       6.2434      0.00000
    314       6.2619      0.00000
    315       6.3065      0.00000
    316       6.3586      0.00000
    317       6.4026      0.00000
    318       6.4196      0.00000
    319       6.4363      0.00000
    320       6.4913      0.00000
    321       6.5516      0.00000
    322       6.5640      0.00000
    323       6.5983      0.00000
    324       6.6174      0.00000
    325       6.6661      0.00000
    326       6.7159      0.00000
    327       6.7288      0.00000
    328       6.7581      0.00000
    329       6.7765      0.00000
    330       6.8177      0.00000
    331       6.8274      0.00000
    332       6.8576      0.00000
    333       6.8662      0.00000
    334       6.9046      0.00000
    335       6.9236      0.00000
    336       6.9462      0.00000
    337       6.9773      0.00000
    338       6.9866      0.00000
    339       7.0383      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3261      2.00000
      2     -21.7884      2.00000
      3     -21.7266      2.00000
      4     -21.6639      2.00000
      5     -21.5739      2.00000
      6     -21.5305      2.00000
      7     -21.5205      2.00000
      8     -21.4152      2.00000
      9     -21.3514      2.00000
     10     -21.3314      2.00000
     11     -21.2997      2.00000
     12     -21.2709      2.00000
     13     -21.2590      2.00000
     14     -21.2419      2.00000
     15     -21.2393      2.00000
     16     -21.1832      2.00000
     17     -21.1497      2.00000
     18     -20.9337      2.00000
     19     -20.9250      2.00000
     20     -20.8482      2.00000
     21     -20.7856      2.00000
     22     -20.7494      2.00000
     23     -20.6995      2.00000
     24     -20.6358      2.00000
     25     -20.6220      2.00000
     26     -20.5952      2.00000
     27     -20.5550      2.00000
     28     -20.5246      2.00000
     29     -20.5207      2.00000
     30     -20.4669      2.00000
     31     -20.4078      2.00000
     32     -20.3243      2.00000
     33     -20.2977      2.00000
     34     -20.2538      2.00000
     35     -20.2343      2.00000
     36     -20.2076      2.00000
     37     -20.1648      2.00000
     38     -20.1356      2.00000
     39     -20.0965      2.00000
     40     -20.0675      2.00000
     41     -20.0285      2.00000
     42     -20.0077      2.00000
     43     -19.9763      2.00000
     44     -19.9467      2.00000
     45     -19.9317      2.00000
     46     -19.9063      2.00000
     47     -19.8754      2.00000
     48     -19.8700      2.00000
     49     -19.8612      2.00000
     50     -19.8472      2.00000
     51     -19.8390      2.00000
     52     -19.8217      2.00000
     53     -19.8071      2.00000
     54     -19.7966      2.00000
     55     -19.7787      2.00000
     56     -19.7735      2.00000
     57     -19.7663      2.00000
     58     -19.7350      2.00000
     59     -19.7309      2.00000
     60     -19.7165      2.00000
     61     -19.6947      2.00000
     62     -19.6789      2.00000
     63     -19.6702      2.00000
     64     -19.6587      2.00000
     65     -19.6520      2.00000
     66     -19.6476      2.00000
     67     -19.6203      2.00000
     68     -19.5130      2.00000
     69     -19.3667      2.00000
     70     -18.2286      2.00000
     71     -11.4668      2.00000
     72     -11.3865      2.00000
     73     -11.1480      2.00000
     74     -11.0072      2.00000
     75     -10.8028      2.00000
     76     -10.7458      2.00000
     77     -10.6278      2.00000
     78     -10.5984      2.00000
     79     -10.5472      2.00000
     80     -10.4981      2.00000
     81     -10.4738      2.00000
     82     -10.4661      2.00000
     83     -10.4212      2.00000
     84     -10.3180      2.00000
     85      -9.9667      2.00000
     86      -9.9402      2.00000
     87      -9.7673      2.00000
     88      -9.7579      2.00000
     89      -9.3391      2.00000
     90      -9.2524      2.00000
     91      -9.2327      2.00000
     92      -9.2007      2.00000
     93      -9.1640      2.00000
     94      -9.1103      2.00000
     95      -9.1011      2.00000
     96      -9.0827      2.00000
     97      -9.0277      2.00000
     98      -8.8233      2.00000
     99      -8.7324      2.00000
    100      -8.5832      2.00000
    101      -8.5320      2.00000
    102      -8.4744      2.00000
    103      -8.4541      2.00000
    104      -8.4283      2.00000
    105      -8.3977      2.00000
    106      -8.3593      2.00000
    107      -8.3501      2.00000
    108      -8.3062      2.00000
    109      -8.2589      2.00000
    110      -8.1750      2.00000
    111      -8.0830      2.00000
    112      -8.0676      2.00000
    113      -8.0010      2.00000
    114      -7.9811      2.00000
    115      -7.9493      2.00000
    116      -7.8979      2.00000
    117      -7.8902      2.00000
    118      -7.8559      2.00000
    119      -7.8244      2.00000
    120      -7.7927      2.00000
    121      -7.7764      2.00000
    122      -7.7499      2.00000
    123      -7.7337      2.00000
    124      -7.6832      2.00000
    125      -7.6765      2.00000
    126      -7.6714      2.00000
    127      -7.6419      2.00000
    128      -7.6262      2.00000
    129      -7.5781      2.00000
    130      -7.5615      2.00000
    131      -7.5210      2.00000
    132      -7.4957      2.00000
    133      -7.4696      2.00000
    134      -7.4050      2.00000
    135      -7.3856      2.00000
    136      -7.3559      2.00000
    137      -7.3164      2.00000
    138      -7.0853      2.00000
    139      -7.0044      2.00000
    140      -6.8485      2.00000
    141      -6.5984      2.00000
    142      -6.5088      2.00000
    143      -6.0759      2.00000
    144      -5.9128      2.00000
    145      -5.8032      2.00000
    146      -5.6544      2.00000
    147      -5.6001      2.00000
    148      -5.5821      2.00000
    149      -5.5633      2.00000
    150      -5.5524      2.00000
    151      -5.5362      2.00000
    152      -5.5124      2.00000
    153      -5.4933      2.00000
    154      -5.4659      2.00000
    155      -5.4422      2.00000
    156      -5.4232      2.00000
    157      -5.4013      2.00000
    158      -5.3926      2.00000
    159      -5.3373      2.00000
    160      -5.3102      2.00000
    161      -5.2924      2.00000
    162      -5.2464      2.00000
    163      -5.2053      2.00000
    164      -5.1749      2.00000
    165      -5.1427      2.00000
    166      -5.1331      2.00000
    167      -5.1218      2.00000
    168      -5.0848      2.00000
    169      -5.0472      2.00000
    170      -5.0423      2.00000
    171      -5.0275      2.00000
    172      -5.0211      2.00000
    173      -4.9939      2.00000
    174      -4.9272      2.00000
    175      -4.9222      2.00000
    176      -4.9075      2.00000
    177      -4.8699      2.00000
    178      -4.8522      2.00000
    179      -4.8224      2.00000
    180      -4.7971      2.00000
    181      -4.7734      2.00000
    182      -4.7677      2.00000
    183      -4.7556      2.00000
    184      -4.7169      2.00000
    185      -4.7121      2.00000
    186      -4.6980      2.00000
    187      -4.6599      2.00000
    188      -4.6457      2.00000
    189      -4.6156      2.00000
    190      -4.5844      2.00000
    191      -4.5618      2.00000
    192      -4.5325      2.00000
    193      -4.5268      2.00000
    194      -4.5045      2.00000
    195      -4.4582      2.00000
    196      -4.4395      2.00000
    197      -4.4083      2.00000
    198      -4.4042      2.00000
    199      -4.3189      2.00000
    200      -4.3109      2.00000
    201      -4.2917      2.00000
    202      -4.2581      2.00000
    203      -4.2409      2.00000
    204      -4.2126      2.00000
    205      -4.2002      2.00000
    206      -4.1842      2.00000
    207      -4.1586      2.00000
    208      -4.1396      2.00000
    209      -4.1215      2.00000
    210      -4.1069      2.00000
    211      -4.0958      2.00000
    212      -4.0786      2.00000
    213      -4.0497      2.00000
    214      -4.0316      2.00000
    215      -4.0067      2.00000
    216      -3.9928      2.00000
    217      -3.9731      2.00000
    218      -3.9507      2.00000
    219      -3.9368      2.00000
    220      -3.8986      2.00000
    221      -3.8898      2.00000
    222      -3.8768      2.00000
    223      -3.8302      2.00000
    224      -3.8057      2.00000
    225      -3.7784      2.00000
    226      -3.7596      2.00000
    227      -3.7325      2.00000
    228      -3.6964      2.00000
    229      -3.6880      2.00000
    230      -3.6668      2.00000
    231      -3.6511      2.00000
    232      -3.6272      2.00000
    233      -3.5924      2.00000
    234      -3.5880      2.00000
    235      -3.5596      2.00000
    236      -3.5423      2.00000
    237      -3.4747      2.00000
    238      -3.4489      2.00000
    239      -3.4353      2.00000
    240      -3.4153      2.00000
    241      -3.3887      2.00000
    242      -3.3721      2.00000
    243      -3.3431      2.00000
    244      -3.3250      2.00000
    245      -3.2986      2.00000
    246      -3.2741      2.00000
    247      -3.2692      2.00000
    248      -3.2466      2.00000
    249      -3.2398      2.00000
    250      -3.2314      2.00000
    251      -3.2017      2.00000
    252      -3.1715      2.00000
    253      -3.1500      2.00000
    254      -3.1292      2.00000
    255      -3.1118      2.00000
    256      -3.0800      2.00000
    257      -3.0779      2.00000
    258      -3.0634      2.00000
    259      -3.0323      2.00000
    260      -3.0068      2.00000
    261      -2.9758      2.00000
    262      -2.9635      2.00000
    263      -2.9511      2.00000
    264      -2.9235      2.00000
    265      -2.9140      2.00000
    266      -2.8596      2.00000
    267      -2.8336      2.00000
    268      -2.8145      2.00000
    269      -2.7533      2.00000
    270      -2.7295      2.00000
    271      -2.6942      2.00000
    272      -2.6684      2.00000
    273      -2.6412      2.00000
    274      -2.6323      2.00000
    275      -2.6275      2.00000
    276      -2.4993      2.00000
    277      -2.4756      2.00000
    278      -2.4634      2.00000
    279      -1.6585      2.01144
    280      -1.4018      1.98824
    281       2.4247     -0.00000
    282       3.1488     -0.00000
    283       3.5554     -0.00000
    284       3.6074     -0.00000
    285       3.6656     -0.00000
    286       3.9665     -0.00000
    287       4.1283      0.00000
    288       4.2437      0.00000
    289       4.6113      0.00000
    290       4.7113      0.00000
    291       4.7562      0.00000
    292       4.7842      0.00000
    293       4.9028      0.00000
    294       5.0604      0.00000
    295       5.1669      0.00000
    296       5.3126      0.00000
    297       5.4244      0.00000
    298       5.4903      0.00000
    299       5.5098      0.00000
    300       5.5773      0.00000
    301       5.5910      0.00000
    302       5.6719      0.00000
    303       5.7035      0.00000
    304       5.7264      0.00000
    305       5.8156      0.00000
    306       5.8691      0.00000
    307       5.9119      0.00000
    308       5.9238      0.00000
    309       5.9810      0.00000
    310       6.0361      0.00000
    311       6.1155      0.00000
    312       6.1648      0.00000
    313       6.2205      0.00000
    314       6.2702      0.00000
    315       6.3473      0.00000
    316       6.3785      0.00000
    317       6.4147      0.00000
    318       6.4478      0.00000
    319       6.4548      0.00000
    320       6.4818      0.00000
    321       6.5210      0.00000
    322       6.5490      0.00000
    323       6.5834      0.00000
    324       6.5854      0.00000
    325       6.6273      0.00000
    326       6.6542      0.00000
    327       6.6844      0.00000
    328       6.7490      0.00000
    329       6.7567      0.00000
    330       6.8072      0.00000
    331       6.8329      0.00000
    332       6.8612      0.00000
    333       6.8765      0.00000
    334       6.8973      0.00000
    335       6.9607      0.00000
    336       6.9737      0.00000
    337       7.0188      0.00000
    338       7.0415      0.00000
    339       7.0731      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3102      2.00000
      2     -21.8019      2.00000
      3     -21.6614      2.00000
      4     -21.6590      2.00000
      5     -21.5941      2.00000
      6     -21.5253      2.00000
      7     -21.5127      2.00000
      8     -21.4571      2.00000
      9     -21.4541      2.00000
     10     -21.3989      2.00000
     11     -21.3607      2.00000
     12     -21.2944      2.00000
     13     -21.2709      2.00000
     14     -21.1955      2.00000
     15     -21.1557      2.00000
     16     -21.1142      2.00000
     17     -21.0356      2.00000
     18     -20.9853      2.00000
     19     -20.9528      2.00000
     20     -20.8726      2.00000
     21     -20.8499      2.00000
     22     -20.7753      2.00000
     23     -20.7356      2.00000
     24     -20.6680      2.00000
     25     -20.6121      2.00000
     26     -20.5894      2.00000
     27     -20.5142      2.00000
     28     -20.4793      2.00000
     29     -20.4381      2.00000
     30     -20.4093      2.00000
     31     -20.3626      2.00000
     32     -20.3242      2.00000
     33     -20.3110      2.00000
     34     -20.2522      2.00000
     35     -20.2214      2.00000
     36     -20.1512      2.00000
     37     -20.1254      2.00000
     38     -20.1026      2.00000
     39     -20.0942      2.00000
     40     -20.0806      2.00000
     41     -20.0466      2.00000
     42     -20.0440      2.00000
     43     -19.9872      2.00000
     44     -19.9639      2.00000
     45     -19.9353      2.00000
     46     -19.9281      2.00000
     47     -19.9061      2.00000
     48     -19.8744      2.00000
     49     -19.8588      2.00000
     50     -19.8514      2.00000
     51     -19.8394      2.00000
     52     -19.8248      2.00000
     53     -19.8149      2.00000
     54     -19.7874      2.00000
     55     -19.7799      2.00000
     56     -19.7742      2.00000
     57     -19.7605      2.00000
     58     -19.7422      2.00000
     59     -19.7376      2.00000
     60     -19.7351      2.00000
     61     -19.7244      2.00000
     62     -19.7120      2.00000
     63     -19.6627      2.00000
     64     -19.6597      2.00000
     65     -19.6467      2.00000
     66     -19.6387      2.00000
     67     -19.6176      2.00000
     68     -19.5202      2.00000
     69     -19.3701      2.00000
     70     -18.2289      2.00000
     71     -11.2933      2.00000
     72     -11.1566      2.00000
     73     -11.0964      2.00000
     74     -11.0351      2.00000
     75     -11.0254      2.00000
     76     -10.8358      2.00000
     77     -10.7755      2.00000
     78     -10.7217      2.00000
     79     -10.6952      2.00000
     80     -10.6403      2.00000
     81     -10.4429      2.00000
     82     -10.3226      2.00000
     83     -10.2627      2.00000
     84     -10.2475      2.00000
     85      -9.9257      2.00000
     86      -9.8751      2.00000
     87      -9.7889      2.00000
     88      -9.6823      2.00000
     89      -9.4674      2.00000
     90      -9.4010      2.00000
     91      -9.3272      2.00000
     92      -9.2100      2.00000
     93      -9.1450      2.00000
     94      -9.0615      2.00000
     95      -9.0310      2.00000
     96      -8.9122      2.00000
     97      -8.8490      2.00000
     98      -8.7492      2.00000
     99      -8.7293      2.00000
    100      -8.6976      2.00000
    101      -8.6700      2.00000
    102      -8.4979      2.00000
    103      -8.4792      2.00000
    104      -8.4553      2.00000
    105      -8.4257      2.00000
    106      -8.3786      2.00000
    107      -8.3549      2.00000
    108      -8.3442      2.00000
    109      -8.3329      2.00000
    110      -8.1462      2.00000
    111      -8.1148      2.00000
    112      -7.9808      2.00000
    113      -7.9738      2.00000
    114      -7.9115      2.00000
    115      -7.8980      2.00000
    116      -7.8777      2.00000
    117      -7.8623      2.00000
    118      -7.8345      2.00000
    119      -7.8276      2.00000
    120      -7.7828      2.00000
    121      -7.7788      2.00000
    122      -7.7578      2.00000
    123      -7.7474      2.00000
    124      -7.7252      2.00000
    125      -7.6933      2.00000
    126      -7.6657      2.00000
    127      -7.6405      2.00000
    128      -7.6225      2.00000
    129      -7.5910      2.00000
    130      -7.5803      2.00000
    131      -7.5099      2.00000
    132      -7.4999      2.00000
    133      -7.4655      2.00000
    134      -7.4273      2.00000
    135      -7.4011      2.00000
    136      -7.3811      2.00000
    137      -7.3714      2.00000
    138      -7.0262      2.00000
    139      -7.0154      2.00000
    140      -6.8467      2.00000
    141      -6.5971      2.00000
    142      -6.5580      2.00000
    143      -5.9860      2.00000
    144      -5.9048      2.00000
    145      -5.7497      2.00000
    146      -5.6735      2.00000
    147      -5.6383      2.00000
    148      -5.6308      2.00000
    149      -5.5952      2.00000
    150      -5.5718      2.00000
    151      -5.5534      2.00000
    152      -5.4960      2.00000
    153      -5.4870      2.00000
    154      -5.4483      2.00000
    155      -5.4219      2.00000
    156      -5.3824      2.00000
    157      -5.3464      2.00000
    158      -5.3455      2.00000
    159      -5.3173      2.00000
    160      -5.2967      2.00000
    161      -5.2665      2.00000
    162      -5.2458      2.00000
    163      -5.2264      2.00000
    164      -5.1870      2.00000
    165      -5.1683      2.00000
    166      -5.1661      2.00000
    167      -5.1410      2.00000
    168      -5.1133      2.00000
    169      -5.0839      2.00000
    170      -5.0758      2.00000
    171      -5.0311      2.00000
    172      -5.0065      2.00000
    173      -4.9758      2.00000
    174      -4.9386      2.00000
    175      -4.9224      2.00000
    176      -4.8799      2.00000
    177      -4.8693      2.00000
    178      -4.8455      2.00000
    179      -4.8365      2.00000
    180      -4.8240      2.00000
    181      -4.7889      2.00000
    182      -4.7682      2.00000
    183      -4.7541      2.00000
    184      -4.7333      2.00000
    185      -4.7199      2.00000
    186      -4.7078      2.00000
    187      -4.6712      2.00000
    188      -4.6275      2.00000
    189      -4.6203      2.00000
    190      -4.5976      2.00000
    191      -4.5624      2.00000
    192      -4.5198      2.00000
    193      -4.5090      2.00000
    194      -4.4605      2.00000
    195      -4.4371      2.00000
    196      -4.4117      2.00000
    197      -4.3795      2.00000
    198      -4.3490      2.00000
    199      -4.3114      2.00000
    200      -4.2952      2.00000
    201      -4.2869      2.00000
    202      -4.2274      2.00000
    203      -4.2259      2.00000
    204      -4.2137      2.00000
    205      -4.1971      2.00000
    206      -4.1743      2.00000
    207      -4.1640      2.00000
    208      -4.1431      2.00000
    209      -4.1237      2.00000
    210      -4.1176      2.00000
    211      -4.0964      2.00000
    212      -4.0927      2.00000
    213      -4.0426      2.00000
    214      -4.0323      2.00000
    215      -3.9933      2.00000
    216      -3.9753      2.00000
    217      -3.9689      2.00000
    218      -3.9319      2.00000
    219      -3.9109      2.00000
    220      -3.8833      2.00000
    221      -3.8779      2.00000
    222      -3.8556      2.00000
    223      -3.8312      2.00000
    224      -3.8125      2.00000
    225      -3.7944      2.00000
    226      -3.7919      2.00000
    227      -3.7639      2.00000
    228      -3.7439      2.00000
    229      -3.7229      2.00000
    230      -3.7144      2.00000
    231      -3.6794      2.00000
    232      -3.6688      2.00000
    233      -3.6334      2.00000
    234      -3.6060      2.00000
    235      -3.5632      2.00000
    236      -3.5371      2.00000
    237      -3.5219      2.00000
    238      -3.4929      2.00000
    239      -3.4500      2.00000
    240      -3.4404      2.00000
    241      -3.4038      2.00000
    242      -3.3701      2.00000
    243      -3.3567      2.00000
    244      -3.3287      2.00000
    245      -3.3149      2.00000
    246      -3.2664      2.00000
    247      -3.2507      2.00000
    248      -3.2227      2.00000
    249      -3.2105      2.00000
    250      -3.1640      2.00000
    251      -3.1485      2.00000
    252      -3.1370      2.00000
    253      -3.1259      2.00000
    254      -3.1010      2.00000
    255      -3.0786      2.00000
    256      -3.0751      2.00000
    257      -3.0561      2.00000
    258      -3.0501      2.00000
    259      -3.0284      2.00000
    260      -3.0179      2.00000
    261      -2.9774      2.00000
    262      -2.9674      2.00000
    263      -2.9434      2.00000
    264      -2.9282      2.00000
    265      -2.8757      2.00000
    266      -2.8691      2.00000
    267      -2.8533      2.00000
    268      -2.8425      2.00000
    269      -2.7676      2.00000
    270      -2.7656      2.00000
    271      -2.7035      2.00000
    272      -2.6790      2.00000
    273      -2.6569      2.00000
    274      -2.5980      2.00000
    275      -2.5822      2.00000
    276      -2.5586      2.00000
    277      -2.5241      2.00000
    278      -2.4746      2.00000
    279      -1.6541      2.01234
    280      -1.4016      1.98759
    281       2.5074     -0.00000
    282       3.3536     -0.00000
    283       3.6834     -0.00000
    284       3.8154     -0.00000
    285       4.0006     -0.00000
    286       4.0239     -0.00000
    287       4.0442     -0.00000
    288       4.0816     -0.00000
    289       4.2889      0.00000
    290       4.4817      0.00000
    291       4.5480      0.00000
    292       4.6466      0.00000
    293       4.7314      0.00000
    294       4.9344      0.00000
    295       5.0072      0.00000
    296       5.1599      0.00000
    297       5.1990      0.00000
    298       5.3115      0.00000
    299       5.4145      0.00000
    300       5.5419      0.00000
    301       5.5711      0.00000
    302       5.6194      0.00000
    303       5.6868      0.00000
    304       5.8430      0.00000
    305       5.8646      0.00000
    306       5.9242      0.00000
    307       6.0270      0.00000
    308       6.0528      0.00000
    309       6.1188      0.00000
    310       6.2150      0.00000
    311       6.2214      0.00000
    312       6.3143      0.00000
    313       6.3331      0.00000
    314       6.3629      0.00000
    315       6.4059      0.00000
    316       6.4354      0.00000
    317       6.4686      0.00000
    318       6.5011      0.00000
    319       6.5278      0.00000
    320       6.5375      0.00000
    321       6.5890      0.00000
    322       6.5936      0.00000
    323       6.6346      0.00000
    324       6.6802      0.00000
    325       6.7099      0.00000
    326       6.7473      0.00000
    327       6.7674      0.00000
    328       6.8060      0.00000
    329       6.8162      0.00000
    330       6.8359      0.00000
    331       6.8799      0.00000
    332       6.8968      0.00000
    333       6.8976      0.00000
    334       6.9196      0.00000
    335       6.9589      0.00000
    336       6.9870      0.00000
    337       7.0012      0.00000
    338       7.0346      0.00000
    339       7.0564      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
 19.204  26.798  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.798  37.400  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.986  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.986
 -0.003  -0.005   7.986  -0.000   0.000  14.905  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.986   0.000  -0.001  14.904
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.012   0.076  -0.082  -0.006  -0.033
 -7.078   3.881  -0.118  -0.007  -0.042   0.047   0.004   0.019
  0.200  -0.118   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.012  -0.007   0.059   6.441   0.021  -0.016  -2.147  -0.009
  0.076  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.082   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.006   0.004  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   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   57499.53170 57537.65916-69096.44623   -29.61371   326.55641  -112.82658
  Hartree 67518.43993 67251.32305-56863.32699    19.09576   376.65472   -78.43979
  E(xc)   -2608.73586 -2607.19783 -2608.44282     0.63314    -0.19577    -0.14455
  Local  ************************118056.20086    24.76268  -724.01770   164.31002
  n-local  -801.00271  -793.40997  -780.04690   -10.50558    -4.06321    -0.45495
  augment   335.70214   331.17701   329.56849     0.61882     1.63582     1.77014
  Kinetic 10529.78935 10459.68281 10430.60358     7.86602    24.47607    24.14524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -25.4047499    -30.9402500    -48.2928137     12.8571365      1.0463347     -1.6404767
  in kB      -18.2975587    -22.2844563    -34.7824952      9.2602450      0.7536138     -1.1815396
  external PRESSURE =     -25.1215034 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
 -----------------------------------------------------------------------------------------------
   0.454E+01 0.107E+02 0.738E+02   -.409E+01 -.995E+01 -.736E+02   -.444E+00 -.722E+00 -.683E-01   0.240E-04 0.180E-04 -.251E-03
   0.227E+01 0.771E+01 0.231E+03   -.243E+01 -.750E+01 -.231E+03   0.854E-01 -.264E+00 -.344E+00   -.466E-04 -.646E-04 0.173E-03
   0.419E+02 0.546E+02 -.456E+03   -.418E+02 -.557E+02 0.456E+03   -.170E+00 0.101E+01 -.361E+00   0.632E-04 -.193E-03 -.259E-03
   0.230E+01 -.916E+01 0.508E+03   -.263E+01 0.118E+02 -.510E+03   0.320E+00 -.269E+01 0.144E+01   0.356E-03 -.482E-03 0.719E-03
   0.172E+02 -.705E+00 -.760E+02   -.145E+02 0.182E+01 0.766E+02   -.285E+01 -.657E+00 -.121E+01   -.163E-03 -.143E-03 -.594E-03
   0.815E+01 0.276E+00 0.375E+03   -.797E+01 -.101E+00 -.376E+03   -.193E+00 -.162E+00 0.259E+00   -.229E-03 0.117E-04 0.623E-03
   -.101E+02 0.422E+01 -.218E+03   0.375E+01 -.179E+01 0.219E+03   0.640E+01 -.233E+01 -.733E+00   0.336E-03 -.488E-03 -.258E-03
   -.273E+00 0.196E+00 0.749E+02   0.165E+00 -.379E+00 -.746E+02   0.972E-02 -.280E-01 0.316E-02   0.755E-04 -.534E-04 -.258E-03
   -.365E+00 0.570E+01 0.228E+03   0.256E+00 -.534E+01 -.227E+03   0.845E-01 -.354E+00 -.280E+00   0.580E-05 -.471E-04 0.277E-03
   0.138E+02 -.600E+02 -.461E+03   -.156E+02 0.594E+02 0.460E+03   0.194E+01 0.669E+00 0.132E+01   0.287E-03 0.209E-03 0.910E-03
   0.310E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.238E+00 -.262E+01 0.157E+01   0.359E-03 -.951E-04 0.572E-03
   0.106E+02 0.343E+01 -.101E+03   -.100E+02 -.374E+01 0.101E+03   -.331E+00 0.178E+00 0.634E+00   -.104E-03 0.101E-04 -.464E-04
   0.662E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.748E-01 -.269E-01 0.354E+00   -.213E-03 0.196E-03 0.516E-03
   0.132E+01 0.176E+02 -.273E+03   -.590E+00 -.171E+02 0.274E+03   -.674E+00 -.663E+00 -.103E+01   -.181E-03 0.361E-03 -.154E-04
   -.372E+01 -.183E+01 0.813E+02   0.378E+01 0.138E+01 -.817E+02   -.353E-01 0.407E+00 0.218E+00   -.280E-06 0.110E-03 0.605E-04
   -.645E+01 0.630E+01 0.227E+03   0.645E+01 -.601E+01 -.228E+03   0.780E-01 -.315E+00 0.210E+00   0.538E-04 -.442E-04 0.188E-03
   -.468E+02 0.865E+02 -.490E+03   0.439E+02 -.827E+02 0.487E+03   0.297E+01 -.374E+01 0.231E+01   -.124E-03 -.852E-05 -.798E-04
   -.584E+01 -.436E+01 0.511E+03   0.544E+01 0.714E+01 -.513E+03   0.436E+00 -.281E+01 0.154E+01   0.284E-03 -.558E-03 0.976E-03
   0.179E+01 -.167E+02 -.656E+02   -.239E+01 0.179E+02 0.653E+02   0.348E+00 -.342E+00 0.150E+00   0.107E-03 -.455E-03 -.479E-03
   -.125E+01 0.696E+00 0.381E+03   0.129E+01 -.677E+00 -.381E+03   -.124E-01 0.288E-01 -.364E+00   -.777E-04 0.213E-04 0.617E-03
   -.896E+01 -.226E+02 -.227E+03   0.118E+02 0.224E+02 0.225E+03   -.283E+01 0.195E+00 0.145E+01   -.197E-03 -.475E-03 -.794E-04
   -.273E+01 -.829E+01 0.748E+02   0.254E+01 0.732E+01 -.744E+02   0.125E+00 0.905E+00 -.243E+00   0.440E-04 0.913E-04 -.454E-03
   0.351E-01 0.456E+01 0.233E+03   0.328E+00 -.434E+01 -.233E+03   -.304E+00 -.194E+00 0.215E+00   -.536E-04 0.277E-05 0.198E-03
   -.302E+02 -.743E+02 -.473E+03   0.261E+02 0.758E+02 0.477E+03   0.367E+01 -.162E+01 -.405E+01   -.141E-04 -.371E-03 0.275E-03
   -.658E+01 -.677E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.574E+00 -.279E+01 0.156E+01   0.261E-03 -.131E-03 0.827E-03
   -.340E+01 0.361E+01 -.103E+03   0.236E+01 -.511E+01 0.102E+03   0.139E+01 0.838E+00 0.237E+01   0.144E-03 0.311E-03 -.285E-03
   -.265E+01 -.643E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.216E+00 0.374E+00 -.102E+00   -.106E-03 0.140E-03 0.635E-03
   -.236E+02 0.169E+02 -.280E+03   0.210E+02 -.175E+02 0.279E+03   0.263E+01 0.608E+00 0.805E+00   0.683E-04 0.351E-03 -.937E-04
   -.267E+02 0.245E+02 -.552E+03   0.304E+02 -.240E+02 0.549E+03   -.374E+01 -.500E+00 0.260E+01   -.347E-03 0.621E-05 0.562E-03
   -.223E+01 0.657E+02 -.570E+03   -.410E+00 -.641E+02 0.567E+03   0.260E+01 -.103E+01 0.345E+01   0.431E-03 -.131E-03 -.689E-04
   0.728E+02 -.515E+02 -.576E+03   -.619E+02 0.476E+02 0.573E+03   -.108E+02 0.455E+01 0.321E+01   -.366E-03 0.267E-03 0.409E-03
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.256E+02   0.140E-03 0.780E-04 0.521E-03
   0.517E+02 -.259E+02 -.114E+03   -.620E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.114E-03 0.172E-04 -.472E-03
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.174E+01 -.327E+00   -.155E-03 -.754E-04 0.638E-03
   0.824E+02 0.960E+02 -.345E+03   -.907E+02 -.106E+03 0.326E+03   0.828E+01 0.104E+02 0.188E+02   0.118E-03 -.224E-03 -.287E-03
   -.380E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.130E-03 -.825E-03 0.728E-03
   -.626E+02 -.289E+02 0.699E+02   0.810E+02 0.385E+02 -.788E+02   -.184E+02 -.973E+01 0.886E+01   -.251E-04 -.135E-04 -.586E-03
   -.857E+02 0.656E+01 0.447E+03   0.107E+03 -.913E+01 -.447E+03   -.211E+02 0.249E+01 -.140E+00   -.401E-04 -.340E-04 0.848E-03
   0.151E+02 -.268E+02 -.632E+03   -.659E+01 0.136E+02 0.649E+03   -.850E+01 0.132E+02 -.161E+02   0.210E-03 0.139E-03 0.315E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.429E+01   -.132E-03 -.268E-03 0.136E-02
   0.624E+02 -.774E+01 -.951E+02   -.763E+02 0.474E+01 0.795E+02   0.135E+02 0.232E+01 0.169E+02   0.118E-03 -.215E-03 -.599E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.450E+01   -.196E-03 0.240E-04 0.129E-02
   0.457E+02 -.829E+02 -.326E+03   -.510E+02 0.998E+02 0.343E+03   0.537E+01 -.169E+02 -.163E+02   -.308E-04 -.201E-03 -.652E-03
   -.216E+02 0.974E+02 0.160E+03   0.284E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.906E+01   0.197E-04 -.398E-04 -.219E-03
   0.787E+02 0.876E+02 -.863E+03   -.819E+02 -.714E+02 0.894E+03   0.313E+01 -.162E+02 -.309E+02   0.264E-04 0.667E-04 -.142E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   0.643E-05 -.248E-04 -.807E-04
   -.605E+02 0.113E+03 -.942E+03   0.645E+02 -.120E+03 0.964E+03   -.397E+01 0.701E+01 -.224E+02   -.122E-03 0.255E-03 0.510E-03
   0.897E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.446E+01 0.204E+02   0.328E-03 -.890E-04 0.128E-02
   0.727E+02 -.448E+02 -.685E+02   -.881E+02 0.540E+02 0.778E+02   0.152E+02 -.901E+01 -.977E+01   -.691E-04 -.860E-05 -.654E-03
   0.103E+03 -.242E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.152E+01 -.512E+00   -.919E-04 0.722E-04 0.659E-03
   -.722E+02 -.365E+01 -.433E+03   0.889E+02 -.103E+02 0.419E+03   -.167E+02 0.140E+02 0.137E+02   0.392E-04 0.285E-03 0.204E-03
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.159E+02   -.992E-04 0.274E-03 0.810E-03
   -.516E+02 -.408E+02 0.597E+02   0.661E+02 0.514E+02 -.706E+02   -.145E+02 -.105E+02 0.109E+02   -.621E-04 0.432E-04 -.495E-03
   -.892E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.168E+01 -.273E+00   -.562E-04 0.155E-04 0.658E-03
   -.682E+02 0.788E+02 -.702E+03   0.885E+02 -.872E+02 0.719E+03   -.203E+02 0.839E+01 -.170E+02   0.292E-03 -.716E-04 0.212E-03
   0.999E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.240E+01   -.134E-03 0.184E-03 0.133E-02
   0.452E+02 0.289E+02 -.144E+03   -.564E+02 -.330E+02 0.127E+03   0.115E+02 0.416E+01 0.170E+02   0.613E-04 0.145E-03 -.443E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.644E+03   0.162E+01 -.211E+02 -.384E+01   -.232E-03 0.306E-03 0.104E-02
   0.569E+02 0.781E+01 -.403E+03   -.685E+02 -.552E+01 0.420E+03   0.117E+02 -.230E+01 -.171E+02   -.126E-03 0.102E-03 -.254E-03
   -.357E+02 0.768E+02 0.131E+03   0.451E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.454E-04 -.774E-04 -.218E-03
   -.411E+02 -.394E+02 0.345E+03   0.520E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   0.772E-05 -.565E-04 0.672E-04
   -.106E+03 -.674E+02 -.936E+03   0.117E+03 0.743E+02 0.959E+03   -.109E+02 -.691E+01 -.233E+02   0.775E-05 -.122E-03 0.942E-03
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.412E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   0.159E-03 0.142E-03 0.958E-03
   0.536E+02 -.181E+02 -.118E+03   -.667E+02 0.318E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.376E-04 0.159E-03 -.324E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.128E-03 -.891E-04 0.784E-03
   -.177E+02 0.110E+03 -.346E+03   0.735E+01 -.125E+03 0.327E+03   0.103E+02 0.146E+02 0.188E+02   -.152E-03 -.323E-03 -.557E-03
   -.576E+02 0.823E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.167E+02   0.395E-03 -.759E-03 0.100E-02
   -.780E+02 -.457E+02 0.117E+03   0.961E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.144E-03 -.215E-04 -.552E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.535E-04 -.452E-04 0.595E-03
   -.720E+02 -.103E+03 -.493E+03   0.814E+02 0.127E+03 0.487E+03   -.931E+01 -.239E+02 0.576E+01   -.142E-03 -.701E-04 0.147E-03
   0.135E-01 0.701E+02 0.696E+03   0.410E+00 -.869E+02 -.700E+03   -.362E+00 0.168E+02 0.359E+01   0.200E-03 -.255E-03 0.116E-02
   0.752E+01 0.619E+02 -.127E+03   -.117E+02 -.777E+02 0.113E+03   0.531E+01 0.156E+02 0.123E+02   -.214E-03 -.180E-03 -.556E-03
   0.549E+01 -.823E+02 0.643E+03   -.831E+01 0.102E+03 -.638E+03   0.276E+01 -.197E+02 -.496E+01   0.101E-03 -.718E-04 0.141E-02
   -.578E+01 -.145E+03 -.321E+03   -.155E+01 0.166E+03 0.335E+03   0.733E+01 -.211E+02 -.140E+02   0.892E-04 -.228E-03 -.431E-03
   -.310E+02 0.589E+02 0.147E+03   0.361E+02 -.741E+02 -.135E+03   -.525E+01 0.152E+02 -.119E+02   0.216E-04 0.681E-04 -.123E-03
   0.160E+02 0.212E+03 -.901E+03   -.217E+02 -.236E+03 0.917E+03   0.566E+01 0.243E+02 -.154E+02   -.210E-03 -.304E-03 0.463E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.335E+01 -.163E+02 0.898E+01   0.225E-04 0.547E-04 0.425E-04
   0.768E+02 0.112E+03 -.999E+03   -.900E+02 -.114E+03 0.103E+04   0.132E+02 0.128E+01 -.300E+02   0.329E-03 0.239E-04 0.419E-03
   0.707E+02 -.470E+02 0.905E+03   -.928E+02 0.411E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   0.171E-03 -.222E-03 0.168E-02
   0.459E+02 -.582E+02 -.112E+03   -.570E+02 0.704E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.153E-03 -.110E-03 -.808E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.445E-04 0.450E-04 0.888E-03
   -.130E+02 0.542E+01 -.492E+03   0.140E+02 -.208E+02 0.481E+03   -.780E+00 0.154E+02 0.106E+02   -.163E-03 0.496E-04 0.169E-03
   -.552E+02 0.821E+02 0.856E+03   0.508E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.335E-03 0.313E-03 0.128E-02
   -.600E+02 -.361E+02 0.810E+02   0.751E+02 0.481E+02 -.940E+02   -.151E+02 -.119E+02 0.129E+02   0.169E-04 0.904E-04 -.510E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.113E-03 0.633E-04 0.478E-03
   -.108E+03 0.577E+02 -.648E+03   0.127E+03 -.655E+02 0.656E+03   -.186E+02 0.796E+01 -.771E+01   0.928E-05 0.473E-04 -.241E-03
   0.451E+01 0.491E+02 0.702E+03   -.458E+01 -.641E+02 -.706E+03   0.133E+00 0.150E+02 0.381E+01   0.190E-03 0.317E-03 0.107E-02
   0.450E+02 0.634E+02 -.178E+03   -.586E+02 -.772E+02 0.162E+03   0.129E+02 0.141E+02 0.173E+02   -.100E-03 0.631E-04 -.541E-03
   0.116E+01 -.921E+02 0.655E+03   -.333E+01 0.113E+03 -.651E+03   0.210E+01 -.205E+02 -.397E+01   0.141E-03 0.245E-03 0.116E-02
   0.272E+02 0.173E+02 -.389E+03   -.374E+02 -.109E+02 0.401E+03   0.102E+02 -.637E+01 -.124E+02   0.358E-04 0.202E-03 -.249E-03
   -.359E+02 0.229E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.974E+01 0.742E+01 -.145E+02   -.428E-04 -.508E-04 -.178E-03
   0.624E+02 -.908E+02 -.638E+03   -.750E+02 0.879E+02 0.616E+03   0.118E+02 0.284E+01 0.226E+02   -.370E-04 0.145E-03 0.618E-03
   -.232E+02 -.526E+02 0.302E+03   0.288E+02 0.657E+02 -.313E+03   -.565E+01 -.131E+02 0.113E+02   0.292E-04 0.459E-05 0.286E-04
   0.571E+02 -.128E+03 -.836E+03   -.528E+02 0.133E+03 0.850E+03   -.378E+01 -.465E+01 -.135E+02   -.176E-03 0.186E-03 0.991E-03
   0.316E+02 0.875E+02 -.937E+03   -.274E+02 -.931E+02 0.955E+03   -.481E+01 0.637E+01 -.181E+02   -.186E-03 0.810E-04 0.925E-03
   0.834E+01 -.752E+01 -.495E+03   -.298E+02 0.321E+02 0.488E+03   0.214E+02 -.247E+02 0.704E+01   0.750E-04 0.294E-04 -.161E-03
   -.767E+02 -.162E+03 -.948E+03   0.103E+03 0.155E+03 0.976E+03   -.266E+02 0.676E+01 -.275E+02   -.730E-03 -.376E-03 -.792E-04
   -.100E+03 0.876E+01 -.926E+03   0.122E+03 0.224E+02 0.937E+03   -.218E+02 -.312E+02 -.107E+02   -.729E-04 0.958E-04 0.103E-02
   0.846E+02 -.148E+03 -.694E+03   -.973E+02 0.170E+03 0.666E+03   0.130E+02 -.226E+02 0.277E+02   0.310E-03 -.146E-03 0.913E-03
   -.619E+02 0.404E+02 -.910E+03   0.440E+02 -.621E+02 0.927E+03   0.170E+02 0.221E+02 -.179E+02   -.108E-03 -.119E-03 0.741E-03
   0.109E+03 -.116E+03 -.772E+03   -.129E+03 0.125E+03 0.763E+03   0.188E+02 -.864E+01 0.710E+01   -.378E-03 -.328E-03 0.553E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.924E-04 0.245E-03 0.101E-03
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.187E-03 -.217E-03 0.292E-03
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.133E-03 0.277E-03 0.174E-03
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.172E-03 0.169E-04 0.268E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.477E+00   0.125E-03 0.228E-03 0.150E-03
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.313E-04 -.207E-03 0.297E-03
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   0.128E-03 0.283E-03 0.252E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.351E-04 0.275E-04 0.299E-03
   -.311E+02 0.390E+02 -.273E+02   0.368E+02 -.421E+02 0.227E+02   -.559E+01 0.316E+01 0.456E+01   -.110E-03 0.756E-04 0.102E-03
   0.456E+02 0.542E+02 -.955E+02   -.514E+02 -.588E+02 0.922E+02   0.577E+01 0.463E+01 0.339E+01   -.429E-04 0.417E-05 -.524E-04
   0.480E+02 -.753E+02 -.146E+03   -.530E+02 0.819E+02 0.145E+03   0.503E+01 -.661E+01 0.533E+00   -.218E-03 0.123E-03 -.185E-05
   -.253E+02 0.749E+02 -.162E+03   0.277E+02 -.827E+02 0.162E+03   -.238E+01 0.780E+01 -.408E+00   0.297E-04 -.793E-04 0.142E-03
   0.275E+02 -.348E+01 -.199E+03   -.316E+02 0.970E+00 0.205E+03   0.405E+01 0.255E+01 -.659E+01   -.599E-04 -.887E-04 0.299E-03
   -.861E+02 -.272E+02 -.157E+03   0.931E+02 0.301E+02 0.158E+03   -.750E+01 -.270E+01 -.142E+01   0.130E-03 0.918E-05 0.718E-04
   -.392E+02 0.155E+02 -.169E+03   0.446E+02 -.181E+02 0.175E+03   -.533E+01 0.298E+01 -.549E+01   -.943E-04 -.385E-04 -.465E-04
   0.442E+02 -.524E+02 -.133E+03   -.427E+02 0.510E+02 0.133E+03   0.111E+01 -.102E+01 0.403E+00   0.167E-04 -.926E-04 0.248E-04
 -----------------------------------------------------------------------------------------------
   -.959E+02 -.762E+02 0.602E+02   0.753E-12 -.213E-13 -.455E-12   0.960E+02 0.762E+02 -.602E+02   0.579E-03 -.268E-02 0.302E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.002441      0.070789      0.119969
      3.61639      1.20186      7.19583        -0.066431     -0.053431     -0.034387
      2.95475      0.86238     14.26748        -0.098440     -0.069455     -0.118124
      0.95336      3.86737      3.50655        -0.008996     -0.027228      0.015446
      0.88511      3.71588     10.83686        -0.146317      0.453338     -0.574213
      3.39957      3.60760      5.35624        -0.010054      0.012318     -0.045015
      3.34204      3.38601     12.57071         0.059457      0.099269      0.145792
      1.23036      6.14443      8.94875        -0.099020     -0.210877      0.247191
      3.67381      6.07690      7.18436        -0.024539      0.001233      0.080155
      3.16671      5.78571     14.45007         0.116018      0.051328      0.131527
      1.08088      8.72505      3.43409         0.002314     -0.008820     -0.002003
      0.83505      8.52989     10.86021         0.268270     -0.130113     -0.050216
      3.47900      8.48857      5.35309        -0.011169     -0.034353     -0.037924
      3.34316      8.18466     12.62637         0.056085     -0.138504      0.043453
      6.06295      1.68164      9.06016         0.028801     -0.048148     -0.167582
      8.44711      0.95776      7.22042         0.073980     -0.022934     -0.067765
      7.92878      1.18413     14.44786         0.069224      0.002211     -0.039233
      5.78885      3.58967      3.47989         0.043488     -0.028171      0.024516
      5.82152      4.13223     10.79981        -0.256175      0.843198     -0.175639
      8.22723      3.38064      5.37634         0.024061      0.047074     -0.047053
      8.14386      3.43977     12.55658        -0.025220      0.017918     -0.006751
      6.13485      6.60862      9.02305        -0.059076     -0.066761      0.151702
      8.50944      5.88563      7.14719         0.058766      0.029404      0.058588
      7.97126      6.40017     15.25946        -0.378124     -0.158428     -0.017741
      5.86005      8.46696      3.45793         0.044534      0.000388      0.038614
      5.72428      9.00627     10.85230         0.349942     -0.660085      0.613511
      8.32562      8.27961      5.30484         0.003554      0.010610     -0.069615
      8.17374      8.33925     12.76195        -0.000670      0.020226      0.008559
      9.40318      3.77224     15.24434        -0.019765      0.024996      0.047262
      5.29534      2.08624     15.22665        -0.043761      0.607799      0.377063
      5.63589      4.95118     16.54682         0.073995      0.629891      0.412908
      0.67119      0.16173      2.42132        -0.009288     -0.013903      0.002992
      0.76780      0.29346     10.27278        -0.118517      0.021982     -0.094125
      2.91128      2.35946      6.28834         0.003136      0.017415      0.015775
      2.94904      1.82323     12.94032        -0.009709     -0.009714     -0.010101
      1.47831      2.63152      2.52086         0.008996      0.034397     -0.005484
      1.49556      2.70844      9.72226        -0.021689     -0.159005     -0.093584
      4.04844      4.78404      6.27610         0.022754     -0.083068     -0.027089
      3.47833      4.27636     13.94389         0.041648      0.034318      0.103517
      4.50654      3.02370      4.31286         0.036527     -0.021065     -0.008401
      4.34341      3.66693     11.26079        -0.497075     -0.681132      1.261527
      2.14386      4.25717      4.55451        -0.047497      0.022499     -0.000472
      1.90687      3.96266     12.03630         0.024628      0.014846      0.018869
      2.57870      0.69806      8.34730         0.033651     -0.003260     -0.035630
      1.47642      0.69964     14.93278        -0.077688     -0.016983     -0.008998
      0.11021      1.42344      7.87481        -0.041781      0.024673     -0.045038
      8.73585      2.24405     15.41938        -0.002274      0.030967      0.012555
      0.46855      5.08377      2.57039        -0.004324     -0.008015      0.009245
      0.66453      5.14960     10.10374        -0.254401      0.155711     -0.446715
      2.97805      7.24526      6.28421        -0.016188      0.058659     -0.026575
      3.67173      6.69782     13.17695         0.022414      0.070475      0.181863
      1.58928      7.44464      2.49881         0.005313     -0.006760      0.001928
      1.37728      7.59736      9.65529        -0.027332      0.115891      0.025400
      4.08337      9.68223      6.28579         0.020801     -0.037729      0.002505
      3.65322      9.19905     13.85909        -0.000715     -0.004669     -0.011187
      4.61780      7.90053      4.34818         0.021702      0.003113      0.008784
      4.25961      8.49336     11.33067         0.272842      0.113775     -0.263310
      2.24916      9.12422      4.50229        -0.030419      0.025906      0.008471
      1.79584      8.43010     12.17314         0.004657     -0.006192      0.008317
      2.67365      5.63953      8.39714         0.063394      0.021884     -0.082953
      0.25361      6.27231      7.66067        -0.016961      0.061872     -0.088829
      9.01801      5.25632     15.90039         0.046233     -0.044297      0.073337
      5.41072      9.63904      2.44869         0.007482     -0.013332     -0.003797
      5.58200      0.79556     10.34351         0.082268     -0.039933      0.221225
      7.93904      1.91280      6.00913        -0.028174      0.034137      0.019306
      7.63547      1.95236     13.02513         0.019037     -0.030571      0.018132
      6.31234      2.32119      2.53686        -0.016042      0.019647     -0.003784
      6.39338      3.17739      9.61049         0.076495     -0.065236      0.166361
      8.53974      4.34863      6.64330        -0.012270     -0.097142     -0.054287
      8.96403      4.17462     13.72689         0.049171      0.026096      0.002246
      9.47558      3.22251      4.35528         0.061967     -0.027896     -0.019358
      9.19630      3.19497     11.41241         1.132344     -0.324165     -1.797290
      6.95325      3.96298      4.55802        -0.052781      0.015318     -0.004244
      6.85415      4.24865     12.05412        -0.000742      0.002574     -0.029618
      7.36775      0.96360      8.43014        -0.080216      0.023862      0.058741
      6.51078      0.94779     15.25112        -0.041703     -0.060766      0.004245
      4.92637      1.82554      7.91693         0.059864      0.013188      0.064056
      3.83205      1.45559     15.51906         0.008902     -0.113133      0.006312
      5.37401      4.77851      2.47698        -0.006734      0.002754     -0.026218
      5.70209      5.65574     10.26315        -0.185365      0.060890     -0.350549
      8.02405      6.79255      5.89061        -0.032754      0.047773     -0.015856
      8.11766      7.00007     13.71857         0.138178      0.009815     -0.016172
      6.35244      7.18407      2.51896         0.010442      0.012568     -0.002641
      6.29235      8.10836      9.62738        -0.008130      0.107959     -0.077266
      8.64195      9.21814      6.59683         0.009301     -0.036444     -0.000679
      8.63594      9.52961     13.90516         0.001378      0.070565      0.019178
      9.57290      8.14634      4.28435         0.070725     -0.025369     -0.005265
      9.10077      8.08767     11.38626        -0.737071      0.330895      1.678168
      7.05564      8.87635      4.48975        -0.067928      0.043825     -0.022349
      6.73146      8.83846     12.16445        -0.010579      0.015876     -0.026321
      7.53745      6.07474      8.42896        -0.012409     -0.011235     -0.026536
      6.52873      5.62560     15.29840        -0.763100     -0.104399      0.562329
      5.04257      6.65376      7.83014        -0.007297      0.019990     -0.066500
      3.97118      5.91299     15.92485         0.470884     -0.098235      0.597564
      5.51085      3.30783     16.27542        -0.571768      0.788651     -0.209053
      5.28238      2.62995     13.67193        -0.061879     -0.059726     -0.069957
      8.08042      7.59596     16.37095         0.089006      0.006163      0.045472
      1.18071      3.56603     15.77073        -0.016503      0.023406     -0.035685
      1.61839      6.29769     14.66228         0.330155     -0.092744      0.232550
      6.67438      4.74322     17.88860        -0.900945      0.411915     -0.279256
      4.25807      6.21794     18.25183        -0.786541     -0.003196     -2.372036
      0.97890      1.10553      2.51757         0.002702     -0.016112     -0.009860
      1.91994      2.91559      1.70414         0.007248     -0.015650      0.001197
      0.90863      5.97807      2.57133         0.008787      0.006894     -0.005763
      2.02044      7.69333      1.66475         0.000059     -0.013382      0.014169
      5.74587      0.83143      2.53578         0.004028     -0.013509     -0.025038
      6.68857      2.58671      1.68167         0.001589     -0.011538      0.005585
      5.74850      5.70069      2.54215         0.013806      0.015877     -0.006396
      6.74205      7.43679      1.66582         0.006091     -0.018194      0.010505
      5.98961      2.22391     13.12632         0.059205     -0.030694     -0.102324
      0.79677      0.14418     14.50283        -0.021349     -0.001754      0.002324
      7.48376      8.35670     16.27902        -0.014598      0.023804      0.006223
      1.44492      2.62403     15.80535         0.028726     -0.035535      0.005080
      1.15348      5.97638     15.45956         0.003885      0.041722     -0.019758
      7.57582      5.09310     18.03198        -0.516060      0.295834     -0.469992
      4.88970      5.87718     18.90010         0.080249      0.360837      0.168238
      3.62580      6.60691     17.14437         2.643828     -2.470219      0.695053
 -----------------------------------------------------------------------------------
    total drift:                                0.047617      0.037914      0.056415


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -843.2769136601 eV

  energy  without entropy=     -843.2921097448  energy(sigma->0) =     -843.28197902
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.632   0.989   0.505   2.125
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.531   2.151
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.471   2.000
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.625   0.956   0.471   2.052
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.625   0.990   0.520   2.135
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.047
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.560   2.230
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.940   0.465   2.024
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.898   0.438   1.937
   29        0.623   0.955   0.472   2.050
   30        0.627   0.976   0.494   2.098
   31        0.593   0.790   0.340   1.722
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.979   0.006   4.220
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   2.996   0.006   4.237
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.008   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.984   0.006   4.227
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.002   0.005   4.240
   58        1.234   2.992   0.005   4.231
   59        1.233   2.995   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.952   0.006   4.198
   63        1.239   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   2.991   0.007   4.240
   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   2.999   0.007   4.247
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.241
   76        1.241   2.955   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.245   2.973   0.008   4.225
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.972   0.005   4.205
   83        1.238   2.972   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   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        1.240   2.961   0.006   4.207
   93        1.231   3.007   0.005   4.242
   94        1.249   2.865   0.004   4.118
   95        1.232   2.974   0.005   4.211
   96        1.246   2.983   0.011   4.240
   97        1.243   2.957   0.011   4.211
   98        1.246   2.957   0.011   4.214
   99        1.246   2.951   0.011   4.208
  100        1.239   2.936   0.009   4.183
  101        1.229   2.890   0.006   4.124
  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        0.148   0.006   0.000   0.155
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.149   0.006   0.000   0.155
  116        0.148   0.006   0.000   0.154
  117        0.079   0.002   0.000   0.081
--------------------------------------------------
tot         108.02  238.91   15.95  362.87
 

 total amount of memory used by VASP MPI-rank0   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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):     1018.786
                            User time (sec):      831.502
                          System time (sec):      187.284
                         Elapsed time (sec):     1019.068
  
                   Maximum memory used (kb):      942816.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       300017
                          Major page faults:            0
                 Voluntary context switches:        21861