iterations/neb0_image05_iter12_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  23:12:49
 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 1.65  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  68 1.63  74 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 1.63  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 1.63  96 1.65  76 1.66
  31  0.578  0.508  0.706-  95 1.67  92 1.68 100 1.72  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 1.66
  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  0.407  0.607  0.680-  10 1.68  31 2.02
  95  0.566  0.339  0.695-  30 1.63  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 1.63
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.166  0.646  0.626- 114 0.98  10 1.65
 100  0.685  0.486  0.764- 115 0.98  31 1.72
 101  0.436  0.639  0.779- 116 0.98
 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  0.778  0.523  0.770- 100 0.98
 116  0.502  0.603  0.807- 101 0.98
 117  0.371  0.679  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
     0.303300070  0.088539510  0.609026720
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342946060  0.347443190  0.536556450
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.325007430  0.593698380  0.616811830
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343067000  0.840012980  0.538949160
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813625930  0.121505170  0.616708070
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835785260  0.352987550  0.535970950
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.818240350  0.656931540  0.651340280
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838825400  0.855808920  0.544729910
     0.965046390  0.387088600  0.650679140
     0.543407700  0.213741820  0.649842740
     0.577811260  0.507965420  0.706011890
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302639940  0.187112720  0.552350720
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.356939470  0.438786600  0.595145810
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195674720  0.406657520  0.513755400
     0.264636230  0.071637870  0.356300840
     0.151551220  0.071808670  0.637403920
     0.011309780  0.146078830  0.336132900
     0.896507480  0.230288720  0.658173000
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.376804410  0.687347340  0.562399150
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374908670  0.944040740  0.591566550
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184292310  0.865128530  0.519600510
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925406610  0.539444980  0.678696150
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783578570  0.200383880  0.555966590
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.919894470  0.428397980  0.585924030
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703406930  0.436013310  0.514532430
     0.756106810  0.098888730  0.359836870
     0.668171750  0.097336570  0.650989650
     0.505562790  0.187344010  0.337930610
     0.393296160  0.149466150  0.662424360
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.832991140  0.718341740  0.585585880
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886255930  0.977925090  0.593531150
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690826350  0.907024170  0.519241730
     0.773522520  0.623413830  0.359786520
     0.670484320  0.577445170  0.652843270
     0.517488120  0.682834440  0.334225970
     0.407331990  0.606881800  0.679674100
     0.565802140  0.338900700  0.694731560
     0.542136650  0.269920840  0.583597340
     0.829184630  0.779502950  0.698769410
     0.121162330  0.365937420  0.673175220
     0.165883400  0.646361020  0.625799870
     0.685162950  0.486439050  0.763767260
     0.436451960  0.638638420  0.779233810
     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
     0.614641000  0.228235580  0.560313020
     0.081773170  0.014787330  0.619045600
     0.768022790  0.857573840  0.694861170
     0.148269610  0.269320910  0.674644630
     0.118383350  0.613286480  0.659902590
     0.778167400  0.522732260  0.769850630
     0.502441340  0.602600900  0.807002460
     0.370894680  0.679141940  0.731694750

  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
   0.30330007  0.08853951  0.60902672
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34294606  0.34744319  0.53655645
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32500743  0.59369838  0.61681183
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34306700  0.84001298  0.53894916
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81362593  0.12150517  0.61670807
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83578526  0.35298755  0.53597095
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81824035  0.65693154  0.65134028
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83882540  0.85580892  0.54472991
   0.96504639  0.38708860  0.65067914
   0.54340770  0.21374182  0.64984274
   0.57781126  0.50796542  0.70601189
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30263994  0.18711272  0.55235072
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35693947  0.43878660  0.59514581
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19567472  0.40665752  0.51375540
   0.26463623  0.07163787  0.35630084
   0.15155122  0.07180867  0.63740392
   0.01130978  0.14607883  0.33613290
   0.89650748  0.23028872  0.65817300
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37680441  0.68734734  0.56239915
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37490867  0.94404074  0.59156655
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18429231  0.86512853  0.51960051
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92540661  0.53944498  0.67869615
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78357857  0.20038388  0.55596659
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.91989447  0.42839798  0.58592403
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70340693  0.43601331  0.51453243
   0.75610681  0.09888873  0.35983687
   0.66817175  0.09733657  0.65098965
   0.50556279  0.18734401  0.33793061
   0.39329616  0.14946615  0.66242436
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83299114  0.71834174  0.58558588
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88625593  0.97792509  0.59353115
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69082635  0.90702417  0.51924173
   0.77352252  0.62341383  0.35978652
   0.67048432  0.57744517  0.65284327
   0.51748812  0.68283444  0.33422597
   0.40733199  0.60688180  0.67967410
   0.56580214  0.33890070  0.69473156
   0.54213665  0.26992084  0.58359734
   0.82918463  0.77950295  0.69876941
   0.12116233  0.36593742  0.67317522
   0.16588340  0.64636102  0.62579987
   0.68516295  0.48643905  0.76376726
   0.43645196  0.63863842  0.77923381
   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
   0.61464100  0.22823558  0.56031302
   0.08177317  0.01478733  0.61904560
   0.76802279  0.85757384  0.69486117
   0.14826961  0.26932091  0.67464463
   0.11838335  0.61328648  0.65990259
   0.77816740  0.52273226  0.76985063
   0.50244134  0.60260090  0.80700246
   0.37089468  0.67914194  0.73169475
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95545294  0.86275732 14.26808311
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34177615  3.38559763 12.57027281
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.16697640  5.78518700 14.45047017
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34295463  8.18535528 12.62632846
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.92823142  1.18398526 14.44803932
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14415902  3.43962364 12.55655591
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.97319581  6.40135114 15.25939165
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17378312  8.33927598 12.76175802
   9.40372084  3.77191519 15.24390267
   5.29513852  2.08276869 15.22430776
   5.63037782  4.94977760 16.54022064
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94902042  1.82328622 12.94029592
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47813242  4.27567704 13.94288559
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90671709  3.96260101 12.03609711
   2.57870011  0.69806233  8.34730206
   1.47676358  0.69972666 14.93289507
   0.11020612  1.42343886  7.87481402
   8.73585577  2.24400698 15.41946643
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67170275  6.69773243 13.17570732
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65323005  9.19903506 13.85903183
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79580324  8.43008924 12.17303448
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.01745814  5.25652451 15.90027622
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63544033  1.95260465 13.02500736
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96374608  4.17444700 13.72684068
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85422222  4.24865322 12.05430112
   7.36774671  0.96360343  8.43014304
   6.51087935  0.94847869 15.25117720
   4.92636561  1.82553998  7.91693019
   3.83240364  1.45644599 15.51906593
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.11693223  6.99975178 13.71891861
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63596138  9.52921501 13.90505785
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73163302  8.83833376 12.16462909
   7.53745096  6.07474385  8.42896346
   6.53341377  5.62681052 15.29460322
   5.04256984  6.65375729  7.83013907
   3.96917326  5.91365046 15.92318732
   5.51335711  3.30235687 16.27594867
   5.28275300  2.63019504 13.67233173
   8.07984037  7.59572619 16.37054613
   1.18064452  3.56581132 15.77093364
   1.61642093  6.29834861 14.66103910
   6.67644704  4.74001776 17.89329496
   4.25292756  6.22309713 18.25564035
   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
   5.98925859  2.22400053 13.12683413
   0.79682394  0.14409248 14.50280222
   7.48385983  8.35647392 16.27898514
   1.44478653  2.62434913 15.80535851
   1.15356525  5.97605971 15.45998671
   7.58271216  5.09367042 18.03581421
   4.89594920  5.87193600 18.90619539
   3.61411645  6.61777639 17.14191046
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonlr-proj:      12076. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         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) : 0.4224262E+04  (-0.2384670E+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  =     45938.08391556
  -Hartree energ DENC   =    -76068.87003270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.79527282
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03021196
  eigenvalues    EBANDS =     -1916.83693438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4224.26234966 eV

  energy without entropy =     4224.23213771  energy(sigma->0) =     4224.25227901


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4649074E+04  (-0.4553257E+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  =     45938.08391556
  -Hartree energ DENC   =    -76068.87003270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.79527282
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00742980
  eigenvalues    EBANDS =     -6565.88860579
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.81210390 eV

  energy without entropy =     -424.81953371  energy(sigma->0) =     -424.81458051


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5144863E+03  (-0.5121591E+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  =     45938.08391556
  -Hartree energ DENC   =    -76068.87003270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.79527282
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02507613
  eigenvalues    EBANDS =     -7080.39255740
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -939.29840920 eV

  energy without entropy =     -939.32348532  energy(sigma->0) =     -939.30676790


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1240315E+02  (-0.1235778E+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  =     45938.08391556
  -Hartree energ DENC   =    -76068.87003270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.79527282
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02527676
  eigenvalues    EBANDS =     -7092.79590710
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.70155826 eV

  energy without entropy =     -951.72683502  energy(sigma->0) =     -951.70998384


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3983595E+00  (-0.3978552E+00)
 number of electron     560.0000268 magnetization 
 augmentation part       51.8546841 magnetization 

 Broyden mixing:
  rms(total) = 0.80947E+01    rms(broyden)= 0.80891E+01
  rms(prec ) = 0.84087E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -76068.87003270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.79527282
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02532726
  eigenvalues    EBANDS =     -7093.19431711
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.09991777 eV

  energy without entropy =     -952.12524503  energy(sigma->0) =     -952.10836019


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081494E+03  (-0.4726951E+02)
 number of electron     560.0000224 magnetization 
 augmentation part       42.1357067 magnetization 

 Broyden mixing:
  rms(total) = 0.37443E+01    rms(broyden)= 0.37420E+01
  rms(prec ) = 0.37769E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1263
  1.1263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77375.60115533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1798.56857453
  PAW double counting   =     45702.07124504   -45305.34795024
  entropy T*S    EENTRO =         0.01865276
  eigenvalues    EBANDS =     -5738.46101115
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.95055785 eV

  energy without entropy =     -843.96921060  energy(sigma->0) =     -843.95677543


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.4271782E+00  (-0.1437856E+01)
 number of electron     560.0000224 magnetization 
 augmentation part       41.5082039 magnetization 

 Broyden mixing:
  rms(total) = 0.14587E+01    rms(broyden)= 0.14585E+01
  rms(prec ) = 0.14868E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  1.2715  1.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77578.73162807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.08775670
  PAW double counting   =     64928.85468937   -64531.67087072
  entropy T*S    EENTRO =         0.02109209
  eigenvalues    EBANDS =     -5545.88550553
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.52337961 eV

  energy without entropy =     -843.54447169  energy(sigma->0) =     -843.53041030


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3239716E+00  (-0.9331453E-01)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6978047 magnetization 

 Broyden mixing:
  rms(total) = 0.59894E+00    rms(broyden)= 0.59892E+00
  rms(prec ) = 0.61612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5550
  1.0823  1.0823  2.5004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77679.45464545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.06916895
  PAW double counting   =     74838.97309064   -74441.87863628
  entropy T*S    EENTRO =         0.01732611
  eigenvalues    EBANDS =     -5448.72679857
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.19940804 eV

  energy without entropy =     -843.21673415  energy(sigma->0) =     -843.20518341


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3908233E-01  (-0.4076097E-01)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6344943 magnetization 

 Broyden mixing:
  rms(total) = 0.86942E-01    rms(broyden)= 0.86897E-01
  rms(prec ) = 0.97873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  2.5103  1.0367  1.0367  1.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77805.56234375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1818.79684386
  PAW double counting   =     82629.16383349   -82232.59972514
  entropy T*S    EENTRO =         0.01546645
  eigenvalues    EBANDS =     -5327.77548718
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16032571 eV

  energy without entropy =     -843.17579216  energy(sigma->0) =     -843.16548120


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1896085E-02  (-0.6969747E-02)
 number of electron     560.0000224 magnetization 
 augmentation part       41.5903876 magnetization 

 Broyden mixing:
  rms(total) = 0.56835E-01    rms(broyden)= 0.56803E-01
  rms(prec ) = 0.65773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3950
  2.5573  1.6807  1.0232  1.0232  0.6906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77831.14238966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.37553311
  PAW double counting   =     82168.74977749   -81772.15845858
  entropy T*S    EENTRO =         0.01563338
  eigenvalues    EBANDS =     -5302.80340408
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16222180 eV

  energy without entropy =     -843.17785518  energy(sigma->0) =     -843.16743293


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2847729E-02  (-0.7038526E-03)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6031411 magnetization 

 Broyden mixing:
  rms(total) = 0.32391E-01    rms(broyden)= 0.32387E-01
  rms(prec ) = 0.41908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4743
  2.4884  2.2722  1.0281  1.0281  1.0146  1.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77843.66876889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.50939660
  PAW double counting   =     81992.96317698   -81596.29130405
  entropy T*S    EENTRO =         0.01532242
  eigenvalues    EBANDS =     -5290.48828370
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.15937407 eV

  energy without entropy =     -843.17469649  energy(sigma->0) =     -843.16448154


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) : 0.2415432E-02  (-0.6665803E-03)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6035676 magnetization 

 Broyden mixing:
  rms(total) = 0.11919E-01    rms(broyden)= 0.11906E-01
  rms(prec ) = 0.21643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4891
  2.8830  2.5044  1.1368  1.1368  0.9017  0.9305  0.9305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77862.10203428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.65098402
  PAW double counting   =     81675.05569671   -81278.31973316
  entropy T*S    EENTRO =         0.01514829
  eigenvalues    EBANDS =     -5272.25810678
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.15695864 eV

  energy without entropy =     -843.17210692  energy(sigma->0) =     -843.16200807


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.7861295E-03  (-0.3610849E-03)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6084624 magnetization 

 Broyden mixing:
  rms(total) = 0.12949E-01    rms(broyden)= 0.12944E-01
  rms(prec ) = 0.17957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  3.0796  2.5384  1.1402  1.1402  1.1437  1.1437  0.8909  0.8909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77875.44011458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.72782972
  PAW double counting   =     81596.31941908   -81199.53939496
  entropy T*S    EENTRO =         0.01507832
  eigenvalues    EBANDS =     -5259.04164889
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.15774477 eV

  energy without entropy =     -843.17282309  energy(sigma->0) =     -843.16277087


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.2955425E-02  (-0.2585768E-03)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6074400 magnetization 

 Broyden mixing:
  rms(total) = 0.89697E-02    rms(broyden)= 0.89611E-02
  rms(prec ) = 0.12334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
  3.4360  2.4817  2.4817  1.0910  1.0910  1.0228  1.0228  0.9456  0.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77884.77461755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.76507467
  PAW double counting   =     81630.32607727   -81233.54136833
  entropy T*S    EENTRO =         0.01519609
  eigenvalues    EBANDS =     -5249.75214889
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16070019 eV

  energy without entropy =     -843.17589628  energy(sigma->0) =     -843.16576556


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.4912570E-02  (-0.1107058E-03)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6064776 magnetization 

 Broyden mixing:
  rms(total) = 0.37473E-02    rms(broyden)= 0.37417E-02
  rms(prec ) = 0.54319E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7094
  4.8236  2.7585  2.4744  1.0740  1.0740  1.0925  1.0925  0.9209  0.8920  0.8920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77895.47843654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.79743554
  PAW double counting   =     81738.39236283   -81341.61428605
  entropy T*S    EENTRO =         0.01526029
  eigenvalues    EBANDS =     -5239.07903538
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16561276 eV

  energy without entropy =     -843.18087305  energy(sigma->0) =     -843.17069953


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1938139E-02  (-0.5183356E-04)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6046192 magnetization 

 Broyden mixing:
  rms(total) = 0.33767E-02    rms(broyden)= 0.33745E-02
  rms(prec ) = 0.40958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6662
  5.1985  2.7832  2.4877  1.0622  1.0622  1.0885  1.0885  0.8853  0.9586  0.8568
  0.8568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77899.85784746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.81031462
  PAW double counting   =     81732.51750317   -81335.74231714
  entropy T*S    EENTRO =         0.01530624
  eigenvalues    EBANDS =     -5234.71159688
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16755090 eV

  energy without entropy =     -843.18285714  energy(sigma->0) =     -843.17265298


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.9215122E-03  (-0.8025022E-05)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6048327 magnetization 

 Broyden mixing:
  rms(total) = 0.22873E-02    rms(broyden)= 0.22866E-02
  rms(prec ) = 0.28170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7468
  5.7643  2.7555  2.4741  1.4505  1.4505  1.0027  1.0027  1.1004  1.0793  1.0793
  0.9010  0.9010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77900.84652973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80681448
  PAW double counting   =     81728.00835926   -81331.23352411
  entropy T*S    EENTRO =         0.01531938
  eigenvalues    EBANDS =     -5233.71999825
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16847241 eV

  energy without entropy =     -843.18379179  energy(sigma->0) =     -843.17357887


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




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



 eigenvalue-minimisations  :  2769
 total energy-change (2. order) :-0.9613556E-03  (-0.5442239E-05)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6050741 magnetization 

 Broyden mixing:
  rms(total) = 0.12952E-02    rms(broyden)= 0.12943E-02
  rms(prec ) = 0.16308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8440
  6.9026  3.1324  2.4997  2.2114  0.9525  0.9525  1.1719  1.1719  1.1245  1.0469
  1.0469  0.8792  0.8792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77901.76962217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80343565
  PAW double counting   =     81715.43604987   -81318.66121204
  entropy T*S    EENTRO =         0.01534695
  eigenvalues    EBANDS =     -5232.79451857
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16943377 eV

  energy without entropy =     -843.18478072  energy(sigma->0) =     -843.17454942


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




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



 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.4789663E-03  (-0.2749368E-05)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6051905 magnetization 

 Broyden mixing:
  rms(total) = 0.10152E-02    rms(broyden)= 0.10149E-02
  rms(prec ) = 0.11578E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8327
  7.1774  3.1837  2.5457  2.4212  1.0150  1.0150  1.2346  1.2346  1.0404  1.0404
  1.0255  1.0255  0.8494  0.8494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77902.26182607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80029616
  PAW double counting   =     81712.52064798   -81315.74686193
  entropy T*S    EENTRO =         0.01535190
  eigenvalues    EBANDS =     -5232.29860732
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16991273 eV

  energy without entropy =     -843.18526463  energy(sigma->0) =     -843.17503003


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




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



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.1265051E-03  (-0.2075331E-05)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6051614 magnetization 

 Broyden mixing:
  rms(total) = 0.64808E-03    rms(broyden)= 0.64754E-03
  rms(prec ) = 0.73648E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7744
  7.2315  3.2802  2.5752  2.4320  1.0351  1.0351  1.2135  1.2135  1.0663  1.0663
  1.0365  0.8747  0.8747  0.8408  0.8408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77902.34646498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80150002
  PAW double counting   =     81709.91226311   -81313.13812192
  entropy T*S    EENTRO =         0.01535035
  eigenvalues    EBANDS =     -5232.21565238
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.17003924 eV

  energy without entropy =     -843.18538959  energy(sigma->0) =     -843.17515602


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.4311959E-04  (-0.4756852E-06)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6051864 magnetization 

 Broyden mixing:
  rms(total) = 0.41361E-03    rms(broyden)= 0.41351E-03
  rms(prec ) = 0.48820E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8651
  7.6365  3.6894  2.7362  2.4523  1.4948  1.4948  1.1296  1.1296  1.0240  1.0240
  1.2443  1.0600  1.0600  0.8553  0.9055  0.9055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77902.35344847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80133192
  PAW double counting   =     81709.93553404   -81313.16110278
  entropy T*S    EENTRO =         0.01535235
  eigenvalues    EBANDS =     -5232.20883598
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.17008236 eV

  energy without entropy =     -843.18543471  energy(sigma->0) =     -843.17519981


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.5928227E-04  (-0.7431785E-06)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6051585 magnetization 

 Broyden mixing:
  rms(total) = 0.31346E-03    rms(broyden)= 0.31316E-03
  rms(prec ) = 0.34334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8565
  7.9403  4.1440  2.8185  2.4701  1.6584  1.1015  1.1015  1.3329  1.3329  0.9721
  0.9721  1.1313  1.0216  1.0216  0.8649  0.8384  0.8384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77902.40745135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80237969
  PAW double counting   =     81710.05220128   -81313.27716107
  entropy T*S    EENTRO =         0.01535505
  eigenvalues    EBANDS =     -5232.15655180
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.17014164 eV

  energy without entropy =     -843.18549669  energy(sigma->0) =     -843.17525999


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.7086004E-05  (-0.2965132E-06)
 number of electron     560.0000224 magnetization 
 augmentation part       41.6051585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45938.08391556
  -Hartree energ DENC   =    -77902.42033278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80275055
  PAW double counting   =     81710.36572661   -81313.59062113
  entropy T*S    EENTRO =         0.01535595
  eigenvalues    EBANDS =     -5232.14411448
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.17014873 eV

  energy without entropy =     -843.18550467  energy(sigma->0) =     -843.17526738


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




 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 -90.2591       2 -90.2743       3 -90.1823       4 -89.9732       5 -90.0231
       6 -90.2185       7 -90.3637       8 -90.1507       9 -90.2199      10 -90.0436
      11 -89.9485      12 -90.3608      13 -90.2067      14 -90.2055      15 -90.4022
      16 -90.2539      17 -91.1041      18 -89.9860      19 -90.3233      20 -90.1889
      21 -90.3638      22 -90.1929      23 -90.1507      24 -90.5377      25 -89.9671
      26 -90.5000      27 -90.1844      28 -91.1148      29 -90.7183      30 -90.5155
      31 -91.2630      32 -75.4724      33 -76.2445      34 -76.1376      35 -75.9935
      36 -76.4851      37 -76.0702      38 -76.1313      39 -75.8125      40 -76.0692
      41 -76.1966      42 -76.0776      43 -75.7121      44 -76.1579      45 -76.2736
      46 -76.1599      47 -76.6315      48 -75.5000      49 -75.9482      50 -76.0913
      51 -75.9999      52 -76.4602      53 -76.1681      54 -76.1457      55 -76.1775
      56 -76.0585      57 -76.2459      58 -76.0588      59 -76.2932      60 -76.0904
      61 -76.0480      62 -76.4106      63 -75.5004      64 -76.4380      65 -76.1197
      66 -76.8366      67 -76.5333      68 -76.3665      69 -76.1025      70 -76.5016
      71 -76.0800      72 -76.2900      73 -76.0626      74 -76.4543      75 -76.2304
      76 -76.7344      77 -76.2523      78 -76.3294      79 -75.5259      80 -76.0491
      81 -76.0788      82 -76.4342      83 -76.5224      84 -76.1793      85 -76.1440
      86 -76.8493      87 -76.0584      88 -76.4570      89 -76.0464      90 -76.3879
      91 -76.1422      92 -76.0669      93 -76.1549      94 -76.2087      95 -76.2999
      96 -76.4018      97 -76.2272      98 -76.2765      99 -75.9249     100 -75.6774
     101 -74.5964     102 -38.9600     103 -40.7014     104 -38.9979     105 -40.6656
     106 -38.9708     107 -40.7415     108 -39.0016     109 -40.7307     110 -40.3959
     111 -40.2725     112 -40.5000     113 -40.1599     114 -39.9736     115 -39.8993
     116 -39.1765     117 -38.0791
 
 
 
 E-fermi :  -1.2035     XC(G=0):  -6.1553     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3468      2.00000
      2     -21.8226      2.00000
      3     -21.7598      2.00000
      4     -21.6245      2.00000
      5     -21.5894      2.00000
      6     -21.5011      2.00000
      7     -21.4694      2.00000
      8     -21.4407      2.00000
      9     -21.4023      2.00000
     10     -21.3972      2.00000
     11     -21.3562      2.00000
     12     -21.3253      2.00000
     13     -21.2466      2.00000
     14     -21.1340      2.00000
     15     -21.0744      2.00000
     16     -21.0443      2.00000
     17     -21.0281      2.00000
     18     -20.9722      2.00000
     19     -20.9708      2.00000
     20     -20.9331      2.00000
     21     -20.8753      2.00000
     22     -20.8186      2.00000
     23     -20.8015      2.00000
     24     -20.7219      2.00000
     25     -20.6597      2.00000
     26     -20.5690      2.00000
     27     -20.5261      2.00000
     28     -20.4808      2.00000
     29     -20.4741      2.00000
     30     -20.4445      2.00000
     31     -20.4031      2.00000
     32     -20.3533      2.00000
     33     -20.3233      2.00000
     34     -20.3036      2.00000
     35     -20.2206      2.00000
     36     -20.2060      2.00000
     37     -20.1671      2.00000
     38     -20.1545      2.00000
     39     -20.1428      2.00000
     40     -20.0700      2.00000
     41     -20.0678      2.00000
     42     -20.0192      2.00000
     43     -20.0071      2.00000
     44     -19.9480      2.00000
     45     -19.9381      2.00000
     46     -19.9087      2.00000
     47     -19.9060      2.00000
     48     -19.8753      2.00000
     49     -19.8641      2.00000
     50     -19.8561      2.00000
     51     -19.8253      2.00000
     52     -19.8103      2.00000
     53     -19.8024      2.00000
     54     -19.7956      2.00000
     55     -19.7866      2.00000
     56     -19.7764      2.00000
     57     -19.7432      2.00000
     58     -19.7202      2.00000
     59     -19.7123      2.00000
     60     -19.6914      2.00000
     61     -19.6894      2.00000
     62     -19.6781      2.00000
     63     -19.6682      2.00000
     64     -19.6496      2.00000
     65     -19.6051      2.00000
     66     -19.5888      2.00000
     67     -19.5772      2.00000
     68     -19.5367      2.00000
     69     -19.3890      2.00000
     70     -18.1344      2.00000
     71     -11.6667      2.00000
     72     -11.2154      2.00000
     73     -11.1069      2.00000
     74     -10.9052      2.00000
     75     -10.8748      2.00000
     76     -10.8152      2.00000
     77     -10.7924      2.00000
     78     -10.7712      2.00000
     79     -10.7572      2.00000
     80     -10.5822      2.00000
     81     -10.4391      2.00000
     82     -10.0234      2.00000
     83      -9.9950      2.00000
     84      -9.9776      2.00000
     85      -9.9082      2.00000
     86      -9.8846      2.00000
     87      -9.8576      2.00000
     88      -9.8236      2.00000
     89      -9.7567      2.00000
     90      -9.6577      2.00000
     91      -9.6213      2.00000
     92      -9.3656      2.00000
     93      -9.0646      2.00000
     94      -8.9804      2.00000
     95      -8.9567      2.00000
     96      -8.8707      2.00000
     97      -8.8418      2.00000
     98      -8.7691      2.00000
     99      -8.7587      2.00000
    100      -8.7066      2.00000
    101      -8.6397      2.00000
    102      -8.5924      2.00000
    103      -8.4417      2.00000
    104      -8.4193      2.00000
    105      -8.3788      2.00000
    106      -8.3231      2.00000
    107      -8.2201      2.00000
    108      -8.1558      2.00000
    109      -8.1177      2.00000
    110      -8.0632      2.00000
    111      -8.0513      2.00000
    112      -8.0190      2.00000
    113      -8.0109      2.00000
    114      -7.9835      2.00000
    115      -7.9467      2.00000
    116      -7.9218      2.00000
    117      -7.9087      2.00000
    118      -7.8921      2.00000
    119      -7.8902      2.00000
    120      -7.8524      2.00000
    121      -7.7940      2.00000
    122      -7.7839      2.00000
    123      -7.7578      2.00000
    124      -7.7308      2.00000
    125      -7.6891      2.00000
    126      -7.6712      2.00000
    127      -7.6441      2.00000
    128      -7.5913      2.00000
    129      -7.5655      2.00000
    130      -7.5378      2.00000
    131      -7.5168      2.00000
    132      -7.4739      2.00000
    133      -7.4618      2.00000
    134      -7.4286      2.00000
    135      -7.3490      2.00000
    136      -7.3084      2.00000
    137      -7.2795      2.00000
    138      -7.1122      2.00000
    139      -7.0010      2.00000
    140      -6.8556      2.00000
    141      -6.6036      2.00000
    142      -6.5236      2.00000
    143      -6.1349      2.00000
    144      -5.9048      2.00000
    145      -5.7751      2.00000
    146      -5.7504      2.00000
    147      -5.6941      2.00000
    148      -5.6461      2.00000
    149      -5.6009      2.00000
    150      -5.5646      2.00000
    151      -5.5431      2.00000
    152      -5.5188      2.00000
    153      -5.4923      2.00000
    154      -5.4628      2.00000
    155      -5.4147      2.00000
    156      -5.4118      2.00000
    157      -5.3995      2.00000
    158      -5.3835      2.00000
    159      -5.3573      2.00000
    160      -5.3495      2.00000
    161      -5.3058      2.00000
    162      -5.2779      2.00000
    163      -5.2585      2.00000
    164      -5.2300      2.00000
    165      -5.2150      2.00000
    166      -5.1693      2.00000
    167      -5.1309      2.00000
    168      -5.0606      2.00000
    169      -5.0536      2.00000
    170      -5.0383      2.00000
    171      -4.9983      2.00000
    172      -4.9830      2.00000
    173      -4.9504      2.00000
    174      -4.9328      2.00000
    175      -4.9151      2.00000
    176      -4.9037      2.00000
    177      -4.8677      2.00000
    178      -4.8296      2.00000
    179      -4.8163      2.00000
    180      -4.8004      2.00000
    181      -4.7644      2.00000
    182      -4.7611      2.00000
    183      -4.7500      2.00000
    184      -4.6997      2.00000
    185      -4.6729      2.00000
    186      -4.6620      2.00000
    187      -4.6561      2.00000
    188      -4.6341      2.00000
    189      -4.6113      2.00000
    190      -4.6023      2.00000
    191      -4.5397      2.00000
    192      -4.5291      2.00000
    193      -4.5198      2.00000
    194      -4.4989      2.00000
    195      -4.4888      2.00000
    196      -4.4472      2.00000
    197      -4.4146      2.00000
    198      -4.3817      2.00000
    199      -4.3791      2.00000
    200      -4.3445      2.00000
    201      -4.3320      2.00000
    202      -4.2875      2.00000
    203      -4.2790      2.00000
    204      -4.2584      2.00000
    205      -4.2487      2.00000
    206      -4.2291      2.00000
    207      -4.1988      2.00000
    208      -4.1790      2.00000
    209      -4.1711      2.00000
    210      -4.1515      2.00000
    211      -4.1184      2.00000
    212      -4.1029      2.00000
    213      -4.0822      2.00000
    214      -4.0049      2.00000
    215      -3.9835      2.00000
    216      -3.9692      2.00000
    217      -3.9114      2.00000
    218      -3.9046      2.00000
    219      -3.8931      2.00000
    220      -3.8705      2.00000
    221      -3.8580      2.00000
    222      -3.8335      2.00000
    223      -3.7827      2.00000
    224      -3.7664      2.00000
    225      -3.7487      2.00000
    226      -3.7380      2.00000
    227      -3.7261      2.00000
    228      -3.7051      2.00000
    229      -3.6893      2.00000
    230      -3.6698      2.00000
    231      -3.6485      2.00000
    232      -3.6195      2.00000
    233      -3.6024      2.00000
    234      -3.5725      2.00000
    235      -3.5446      2.00000
    236      -3.5268      2.00000
    237      -3.5136      2.00000
    238      -3.4835      2.00000
    239      -3.4737      2.00000
    240      -3.4557      2.00000
    241      -3.4221      2.00000
    242      -3.3941      2.00000
    243      -3.3637      2.00000
    244      -3.3456      2.00000
    245      -3.3142      2.00000
    246      -3.3048      2.00000
    247      -3.2940      2.00000
    248      -3.2351      2.00000
    249      -3.2328      2.00000
    250      -3.2193      2.00000
    251      -3.2048      2.00000
    252      -3.1652      2.00000
    253      -3.1512      2.00000
    254      -3.1244      2.00000
    255      -3.0983      2.00000
    256      -3.0767      2.00000
    257      -3.0632      2.00000
    258      -3.0383      2.00000
    259      -3.0255      2.00000
    260      -3.0013      2.00000
    261      -2.9956      2.00000
    262      -2.9696      2.00000
    263      -2.9597      2.00000
    264      -2.9498      2.00000
    265      -2.8938      2.00000
    266      -2.8413      2.00000
    267      -2.8280      2.00000
    268      -2.8101      2.00000
    269      -2.7779      2.00000
    270      -2.7191      2.00000
    271      -2.6872      2.00000
    272      -2.6646      2.00000
    273      -2.6307      2.00000
    274      -2.6256      2.00000
    275      -2.5862      2.00000
    276      -2.5186      2.00000
    277      -2.4471      2.00000
    278      -2.4435      2.00000
    279      -1.6198      2.01219
    280      -1.3666      1.98787
    281       2.2236     -0.00000
    282       2.9826     -0.00000
    283       3.1370     -0.00000
    284       3.6645     -0.00000
    285       3.7811     -0.00000
    286       4.4111      0.00000
    287       4.4229      0.00000
    288       4.4392      0.00000
    289       4.5754      0.00000
    290       4.6472      0.00000
    291       4.7298      0.00000
    292       4.8706      0.00000
    293       5.0278      0.00000
    294       5.1335      0.00000
    295       5.2154      0.00000
    296       5.2440      0.00000
    297       5.3165      0.00000
    298       5.3580      0.00000
    299       5.4400      0.00000
    300       5.4705      0.00000
    301       5.4868      0.00000
    302       5.5476      0.00000
    303       5.6864      0.00000
    304       5.7336      0.00000
    305       5.8091      0.00000
    306       5.8567      0.00000
    307       5.9088      0.00000
    308       5.9797      0.00000
    309       6.0611      0.00000
    310       6.0671      0.00000
    311       6.1614      0.00000
    312       6.1774      0.00000
    313       6.2313      0.00000
    314       6.2349      0.00000
    315       6.2922      0.00000
    316       6.3227      0.00000
    317       6.3619      0.00000
    318       6.3766      0.00000
    319       6.4107      0.00000
    320       6.4367      0.00000
    321       6.4684      0.00000
    322       6.5412      0.00000
    323       6.5690      0.00000
    324       6.6046      0.00000
    325       6.6318      0.00000
    326       6.6442      0.00000
    327       6.7063      0.00000
    328       6.7256      0.00000
    329       6.7412      0.00000
    330       6.7955      0.00000
    331       6.8182      0.00000
    332       6.8331      0.00000
    333       6.8505      0.00000
    334       6.8754      0.00000
    335       6.9115      0.00000
    336       6.9380      0.00000
    337       6.9514      0.00000
    338       6.9897      0.00000
    339       7.0774      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3296      2.00000
      2     -21.8440      2.00000
      3     -21.7444      2.00000
      4     -21.6526      2.00000
      5     -21.5453      2.00000
      6     -21.5263      2.00000
      7     -21.5103      2.00000
      8     -21.4206      2.00000
      9     -21.3597      2.00000
     10     -21.3289      2.00000
     11     -21.3096      2.00000
     12     -21.2922      2.00000
     13     -21.2796      2.00000
     14     -21.2710      2.00000
     15     -21.2213      2.00000
     16     -21.1451      2.00000
     17     -21.0965      2.00000
     18     -21.0041      2.00000
     19     -20.8846      2.00000
     20     -20.8411      2.00000
     21     -20.8017      2.00000
     22     -20.7725      2.00000
     23     -20.7505      2.00000
     24     -20.6413      2.00000
     25     -20.6378      2.00000
     26     -20.5880      2.00000
     27     -20.5670      2.00000
     28     -20.5385      2.00000
     29     -20.4997      2.00000
     30     -20.4274      2.00000
     31     -20.3727      2.00000
     32     -20.3603      2.00000
     33     -20.2613      2.00000
     34     -20.2546      2.00000
     35     -20.2512      2.00000
     36     -20.2173      2.00000
     37     -20.1698      2.00000
     38     -20.1413      2.00000
     39     -20.1192      2.00000
     40     -20.0720      2.00000
     41     -20.0254      2.00000
     42     -20.0008      2.00000
     43     -19.9904      2.00000
     44     -19.9647      2.00000
     45     -19.9411      2.00000
     46     -19.9355      2.00000
     47     -19.9119      2.00000
     48     -19.8915      2.00000
     49     -19.8761      2.00000
     50     -19.8563      2.00000
     51     -19.8443      2.00000
     52     -19.8218      2.00000
     53     -19.8028      2.00000
     54     -19.7880      2.00000
     55     -19.7754      2.00000
     56     -19.7690      2.00000
     57     -19.7592      2.00000
     58     -19.7444      2.00000
     59     -19.7337      2.00000
     60     -19.7176      2.00000
     61     -19.6918      2.00000
     62     -19.6876      2.00000
     63     -19.6721      2.00000
     64     -19.6512      2.00000
     65     -19.5953      2.00000
     66     -19.5887      2.00000
     67     -19.5759      2.00000
     68     -19.5456      2.00000
     69     -19.3935      2.00000
     70     -18.1345      2.00000
     71     -11.4448      2.00000
     72     -11.3340      2.00000
     73     -11.1265      2.00000
     74     -10.9946      2.00000
     75     -10.9370      2.00000
     76     -10.7864      2.00000
     77     -10.6600      2.00000
     78     -10.5923      2.00000
     79     -10.5698      2.00000
     80     -10.5223      2.00000
     81     -10.4953      2.00000
     82     -10.4362      2.00000
     83     -10.4183      2.00000
     84     -10.2851      2.00000
     85      -9.9324      2.00000
     86      -9.8900      2.00000
     87      -9.8311      2.00000
     88      -9.6906      2.00000
     89      -9.4365      2.00000
     90      -9.2390      2.00000
     91      -9.2123      2.00000
     92      -9.1878      2.00000
     93      -9.1737      2.00000
     94      -9.1381      2.00000
     95      -9.0883      2.00000
     96      -9.0699      2.00000
     97      -9.0060      2.00000
     98      -8.8780      2.00000
     99      -8.7783      2.00000
    100      -8.7459      2.00000
    101      -8.6440      2.00000
    102      -8.5343      2.00000
    103      -8.4857      2.00000
    104      -8.4317      2.00000
    105      -8.3559      2.00000
    106      -8.2861      2.00000
    107      -8.2531      2.00000
    108      -8.1761      2.00000
    109      -8.1247      2.00000
    110      -8.0575      2.00000
    111      -8.0557      2.00000
    112      -8.0426      2.00000
    113      -7.9822      2.00000
    114      -7.9466      2.00000
    115      -7.9120      2.00000
    116      -7.9048      2.00000
    117      -7.8813      2.00000
    118      -7.8691      2.00000
    119      -7.8567      2.00000
    120      -7.8016      2.00000
    121      -7.7875      2.00000
    122      -7.7729      2.00000
    123      -7.7223      2.00000
    124      -7.7147      2.00000
    125      -7.7110      2.00000
    126      -7.6635      2.00000
    127      -7.6511      2.00000
    128      -7.6251      2.00000
    129      -7.6120      2.00000
    130      -7.5392      2.00000
    131      -7.4939      2.00000
    132      -7.4783      2.00000
    133      -7.4544      2.00000
    134      -7.4326      2.00000
    135      -7.4031      2.00000
    136      -7.3553      2.00000
    137      -7.3362      2.00000
    138      -7.0874      2.00000
    139      -6.9879      2.00000
    140      -6.8492      2.00000
    141      -6.6063      2.00000
    142      -6.5589      2.00000
    143      -6.0435      2.00000
    144      -5.9329      2.00000
    145      -5.7506      2.00000
    146      -5.7359      2.00000
    147      -5.7169      2.00000
    148      -5.7145      2.00000
    149      -5.5999      2.00000
    150      -5.5758      2.00000
    151      -5.5486      2.00000
    152      -5.5355      2.00000
    153      -5.4992      2.00000
    154      -5.4675      2.00000
    155      -5.4349      2.00000
    156      -5.3801      2.00000
    157      -5.3317      2.00000
    158      -5.3194      2.00000
    159      -5.3103      2.00000
    160      -5.2958      2.00000
    161      -5.2884      2.00000
    162      -5.2485      2.00000
    163      -5.2197      2.00000
    164      -5.1893      2.00000
    165      -5.1811      2.00000
    166      -5.1581      2.00000
    167      -5.1266      2.00000
    168      -5.1192      2.00000
    169      -5.0886      2.00000
    170      -5.0664      2.00000
    171      -5.0500      2.00000
    172      -5.0148      2.00000
    173      -5.0001      2.00000
    174      -4.9771      2.00000
    175      -4.9622      2.00000
    176      -4.9046      2.00000
    177      -4.8881      2.00000
    178      -4.8763      2.00000
    179      -4.8593      2.00000
    180      -4.8001      2.00000
    181      -4.7877      2.00000
    182      -4.7727      2.00000
    183      -4.7246      2.00000
    184      -4.7027      2.00000
    185      -4.6906      2.00000
    186      -4.6544      2.00000
    187      -4.6393      2.00000
    188      -4.6047      2.00000
    189      -4.5784      2.00000
    190      -4.5625      2.00000
    191      -4.5355      2.00000
    192      -4.5210      2.00000
    193      -4.5070      2.00000
    194      -4.4714      2.00000
    195      -4.4506      2.00000
    196      -4.4178      2.00000
    197      -4.4087      2.00000
    198      -4.3826      2.00000
    199      -4.3626      2.00000
    200      -4.3489      2.00000
    201      -4.3112      2.00000
    202      -4.3045      2.00000
    203      -4.2770      2.00000
    204      -4.2382      2.00000
    205      -4.2166      2.00000
    206      -4.1946      2.00000
    207      -4.1862      2.00000
    208      -4.1454      2.00000
    209      -4.1333      2.00000
    210      -4.1198      2.00000
    211      -4.0973      2.00000
    212      -4.0778      2.00000
    213      -4.0580      2.00000
    214      -4.0483      2.00000
    215      -4.0253      2.00000
    216      -4.0082      2.00000
    217      -3.9508      2.00000
    218      -3.9013      2.00000
    219      -3.8820      2.00000
    220      -3.8676      2.00000
    221      -3.8506      2.00000
    222      -3.8392      2.00000
    223      -3.8273      2.00000
    224      -3.8127      2.00000
    225      -3.7897      2.00000
    226      -3.7687      2.00000
    227      -3.7356      2.00000
    228      -3.7229      2.00000
    229      -3.7027      2.00000
    230      -3.6788      2.00000
    231      -3.6692      2.00000
    232      -3.6355      2.00000
    233      -3.6160      2.00000
    234      -3.5912      2.00000
    235      -3.5849      2.00000
    236      -3.5514      2.00000
    237      -3.5404      2.00000
    238      -3.5234      2.00000
    239      -3.4957      2.00000
    240      -3.4575      2.00000
    241      -3.3740      2.00000
    242      -3.3349      2.00000
    243      -3.3293      2.00000
    244      -3.3273      2.00000
    245      -3.3031      2.00000
    246      -3.2929      2.00000
    247      -3.2875      2.00000
    248      -3.2599      2.00000
    249      -3.2447      2.00000
    250      -3.2180      2.00000
    251      -3.1742      2.00000
    252      -3.1264      2.00000
    253      -3.1176      2.00000
    254      -3.1084      2.00000
    255      -3.1043      2.00000
    256      -3.0707      2.00000
    257      -3.0637      2.00000
    258      -3.0400      2.00000
    259      -3.0110      2.00000
    260      -2.9975      2.00000
    261      -2.9816      2.00000
    262      -2.9690      2.00000
    263      -2.9524      2.00000
    264      -2.9306      2.00000
    265      -2.9028      2.00000
    266      -2.8638      2.00000
    267      -2.8501      2.00000
    268      -2.7983      2.00000
    269      -2.7534      2.00000
    270      -2.7332      2.00000
    271      -2.7077      2.00000
    272      -2.6555      2.00000
    273      -2.6514      2.00000
    274      -2.6205      2.00000
    275      -2.5998      2.00000
    276      -2.5390      2.00000
    277      -2.4889      2.00000
    278      -2.4493      2.00000
    279      -1.6157      2.01306
    280      -1.3664      1.98727
    281       2.3909     -0.00000
    282       3.0448     -0.00000
    283       3.5475     -0.00000
    284       3.6315     -0.00000
    285       3.6768     -0.00000
    286       4.0059     -0.00000
    287       4.1298      0.00000
    288       4.4272      0.00000
    289       4.6154      0.00000
    290       4.6997      0.00000
    291       4.7605      0.00000
    292       4.7791      0.00000
    293       4.8317      0.00000
    294       4.9817      0.00000
    295       5.1030      0.00000
    296       5.1893      0.00000
    297       5.2625      0.00000
    298       5.4549      0.00000
    299       5.4721      0.00000
    300       5.5623      0.00000
    301       5.6336      0.00000
    302       5.6799      0.00000
    303       5.7050      0.00000
    304       5.7359      0.00000
    305       5.8038      0.00000
    306       5.9103      0.00000
    307       5.9261      0.00000
    308       5.9950      0.00000
    309       6.0470      0.00000
    310       6.1263      0.00000
    311       6.1437      0.00000
    312       6.1502      0.00000
    313       6.2412      0.00000
    314       6.2520      0.00000
    315       6.3015      0.00000
    316       6.3514      0.00000
    317       6.3969      0.00000
    318       6.4150      0.00000
    319       6.4356      0.00000
    320       6.4889      0.00000
    321       6.5489      0.00000
    322       6.5600      0.00000
    323       6.5942      0.00000
    324       6.6163      0.00000
    325       6.6634      0.00000
    326       6.7076      0.00000
    327       6.7268      0.00000
    328       6.7545      0.00000
    329       6.7745      0.00000
    330       6.8133      0.00000
    331       6.8256      0.00000
    332       6.8568      0.00000
    333       6.8628      0.00000
    334       6.9031      0.00000
    335       6.9219      0.00000
    336       6.9442      0.00000
    337       6.9735      0.00000
    338       6.9824      0.00000
    339       7.0408      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3360      2.00000
      2     -21.7963      2.00000
      3     -21.7337      2.00000
      4     -21.6696      2.00000
      5     -21.5781      2.00000
      6     -21.5339      2.00000
      7     -21.5229      2.00000
      8     -21.4199      2.00000
      9     -21.3550      2.00000
     10     -21.3337      2.00000
     11     -21.3044      2.00000
     12     -21.2724      2.00000
     13     -21.2577      2.00000
     14     -21.2431      2.00000
     15     -21.2379      2.00000
     16     -21.1907      2.00000
     17     -21.1533      2.00000
     18     -20.9367      2.00000
     19     -20.9294      2.00000
     20     -20.8518      2.00000
     21     -20.7900      2.00000
     22     -20.7547      2.00000
     23     -20.7066      2.00000
     24     -20.6402      2.00000
     25     -20.6280      2.00000
     26     -20.5957      2.00000
     27     -20.5562      2.00000
     28     -20.5260      2.00000
     29     -20.5212      2.00000
     30     -20.4638      2.00000
     31     -20.4102      2.00000
     32     -20.3295      2.00000
     33     -20.3083      2.00000
     34     -20.2530      2.00000
     35     -20.2335      2.00000
     36     -20.2130      2.00000
     37     -20.1692      2.00000
     38     -20.1426      2.00000
     39     -20.1007      2.00000
     40     -20.0698      2.00000
     41     -20.0347      2.00000
     42     -20.0099      2.00000
     43     -19.9802      2.00000
     44     -19.9514      2.00000
     45     -19.9345      2.00000
     46     -19.9105      2.00000
     47     -19.8795      2.00000
     48     -19.8727      2.00000
     49     -19.8638      2.00000
     50     -19.8526      2.00000
     51     -19.8418      2.00000
     52     -19.8239      2.00000
     53     -19.8102      2.00000
     54     -19.8001      2.00000
     55     -19.7799      2.00000
     56     -19.7749      2.00000
     57     -19.7672      2.00000
     58     -19.7389      2.00000
     59     -19.7301      2.00000
     60     -19.7124      2.00000
     61     -19.6944      2.00000
     62     -19.6782      2.00000
     63     -19.6696      2.00000
     64     -19.6512      2.00000
     65     -19.6463      2.00000
     66     -19.6190      2.00000
     67     -19.5931      2.00000
     68     -19.5258      2.00000
     69     -19.3882      2.00000
     70     -18.1342      2.00000
     71     -11.4704      2.00000
     72     -11.3898      2.00000
     73     -11.1500      2.00000
     74     -11.0096      2.00000
     75     -10.8067      2.00000
     76     -10.7456      2.00000
     77     -10.6309      2.00000
     78     -10.6026      2.00000
     79     -10.5501      2.00000
     80     -10.4998      2.00000
     81     -10.4757      2.00000
     82     -10.4674      2.00000
     83     -10.4230      2.00000
     84     -10.3245      2.00000
     85      -9.9658      2.00000
     86      -9.9393      2.00000
     87      -9.7637      2.00000
     88      -9.7607      2.00000
     89      -9.3444      2.00000
     90      -9.2554      2.00000
     91      -9.2325      2.00000
     92      -9.2036      2.00000
     93      -9.1678      2.00000
     94      -9.1123      2.00000
     95      -9.1020      2.00000
     96      -9.0842      2.00000
     97      -9.0296      2.00000
     98      -8.8278      2.00000
     99      -8.7354      2.00000
    100      -8.5857      2.00000
    101      -8.5327      2.00000
    102      -8.4686      2.00000
    103      -8.4529      2.00000
    104      -8.4266      2.00000
    105      -8.3879      2.00000
    106      -8.3614      2.00000
    107      -8.3470      2.00000
    108      -8.3075      2.00000
    109      -8.2454      2.00000
    110      -8.1728      2.00000
    111      -8.0849      2.00000
    112      -8.0690      2.00000
    113      -7.9987      2.00000
    114      -7.9810      2.00000
    115      -7.9457      2.00000
    116      -7.9001      2.00000
    117      -7.8817      2.00000
    118      -7.8551      2.00000
    119      -7.8252      2.00000
    120      -7.7939      2.00000
    121      -7.7785      2.00000
    122      -7.7471      2.00000
    123      -7.7354      2.00000
    124      -7.6852      2.00000
    125      -7.6786      2.00000
    126      -7.6758      2.00000
    127      -7.6438      2.00000
    128      -7.6239      2.00000
    129      -7.5808      2.00000
    130      -7.5642      2.00000
    131      -7.5215      2.00000
    132      -7.4962      2.00000
    133      -7.4713      2.00000
    134      -7.3997      2.00000
    135      -7.3860      2.00000
    136      -7.3562      2.00000
    137      -7.3237      2.00000
    138      -7.0928      2.00000
    139      -7.0055      2.00000
    140      -6.8537      2.00000
    141      -6.6237      2.00000
    142      -6.5196      2.00000
    143      -6.0829      2.00000
    144      -5.9243      2.00000
    145      -5.8075      2.00000
    146      -5.6609      2.00000
    147      -5.6039      2.00000
    148      -5.5860      2.00000
    149      -5.5635      2.00000
    150      -5.5547      2.00000
    151      -5.5375      2.00000
    152      -5.5113      2.00000
    153      -5.4952      2.00000
    154      -5.4672      2.00000
    155      -5.4455      2.00000
    156      -5.4262      2.00000
    157      -5.4021      2.00000
    158      -5.3936      2.00000
    159      -5.3386      2.00000
    160      -5.3159      2.00000
    161      -5.2968      2.00000
    162      -5.2506      2.00000
    163      -5.2106      2.00000
    164      -5.1793      2.00000
    165      -5.1459      2.00000
    166      -5.1360      2.00000
    167      -5.1247      2.00000
    168      -5.0880      2.00000
    169      -5.0501      2.00000
    170      -5.0443      2.00000
    171      -5.0300      2.00000
    172      -5.0234      2.00000
    173      -4.9966      2.00000
    174      -4.9325      2.00000
    175      -4.9266      2.00000
    176      -4.9097      2.00000
    177      -4.8750      2.00000
    178      -4.8557      2.00000
    179      -4.8262      2.00000
    180      -4.8008      2.00000
    181      -4.7764      2.00000
    182      -4.7693      2.00000
    183      -4.7604      2.00000
    184      -4.7198      2.00000
    185      -4.7148      2.00000
    186      -4.7004      2.00000
    187      -4.6625      2.00000
    188      -4.6502      2.00000
    189      -4.6200      2.00000
    190      -4.5887      2.00000
    191      -4.5659      2.00000
    192      -4.5367      2.00000
    193      -4.5332      2.00000
    194      -4.5091      2.00000
    195      -4.4638      2.00000
    196      -4.4415      2.00000
    197      -4.4130      2.00000
    198      -4.4063      2.00000
    199      -4.3223      2.00000
    200      -4.3160      2.00000
    201      -4.2929      2.00000
    202      -4.2624      2.00000
    203      -4.2458      2.00000
    204      -4.2176      2.00000
    205      -4.2024      2.00000
    206      -4.1860      2.00000
    207      -4.1643      2.00000
    208      -4.1414      2.00000
    209      -4.1227      2.00000
    210      -4.1095      2.00000
    211      -4.1036      2.00000
    212      -4.0807      2.00000
    213      -4.0530      2.00000
    214      -4.0338      2.00000
    215      -4.0086      2.00000
    216      -3.9991      2.00000
    217      -3.9766      2.00000
    218      -3.9525      2.00000
    219      -3.9405      2.00000
    220      -3.9021      2.00000
    221      -3.8949      2.00000
    222      -3.8826      2.00000
    223      -3.8355      2.00000
    224      -3.8115      2.00000
    225      -3.7799      2.00000
    226      -3.7624      2.00000
    227      -3.7322      2.00000
    228      -3.6995      2.00000
    229      -3.6898      2.00000
    230      -3.6693      2.00000
    231      -3.6544      2.00000
    232      -3.6309      2.00000
    233      -3.5991      2.00000
    234      -3.5918      2.00000
    235      -3.5631      2.00000
    236      -3.5484      2.00000
    237      -3.4773      2.00000
    238      -3.4550      2.00000
    239      -3.4367      2.00000
    240      -3.4169      2.00000
    241      -3.3946      2.00000
    242      -3.3781      2.00000
    243      -3.3448      2.00000
    244      -3.3292      2.00000
    245      -3.2998      2.00000
    246      -3.2762      2.00000
    247      -3.2713      2.00000
    248      -3.2471      2.00000
    249      -3.2423      2.00000
    250      -3.2332      2.00000
    251      -3.2032      2.00000
    252      -3.1723      2.00000
    253      -3.1519      2.00000
    254      -3.1299      2.00000
    255      -3.1156      2.00000
    256      -3.0832      2.00000
    257      -3.0813      2.00000
    258      -3.0652      2.00000
    259      -3.0354      2.00000
    260      -3.0094      2.00000
    261      -2.9766      2.00000
    262      -2.9552      2.00000
    263      -2.9487      2.00000
    264      -2.9267      2.00000
    265      -2.9144      2.00000
    266      -2.8622      2.00000
    267      -2.8392      2.00000
    268      -2.8187      2.00000
    269      -2.7632      2.00000
    270      -2.7123      2.00000
    271      -2.6779      2.00000
    272      -2.6682      2.00000
    273      -2.6402      2.00000
    274      -2.6326      2.00000
    275      -2.6298      2.00000
    276      -2.4985      2.00000
    277      -2.4827      2.00000
    278      -2.4650      2.00000
    279      -1.6204      2.01206
    280      -1.3665      1.98756
    281       2.3797     -0.00000
    282       3.1431     -0.00000
    283       3.5374     -0.00000
    284       3.6058     -0.00000
    285       3.6434     -0.00000
    286       3.9150     -0.00000
    287       4.1258      0.00000
    288       4.2253      0.00000
    289       4.6078      0.00000
    290       4.7143      0.00000
    291       4.7595      0.00000
    292       4.7809      0.00000
    293       4.8981      0.00000
    294       5.0538      0.00000
    295       5.1644      0.00000
    296       5.3112      0.00000
    297       5.4155      0.00000
    298       5.4843      0.00000
    299       5.5038      0.00000
    300       5.5723      0.00000
    301       5.5893      0.00000
    302       5.6707      0.00000
    303       5.7011      0.00000
    304       5.7225      0.00000
    305       5.8134      0.00000
    306       5.8645      0.00000
    307       5.9097      0.00000
    308       5.9172      0.00000
    309       5.9782      0.00000
    310       6.0300      0.00000
    311       6.1117      0.00000
    312       6.1590      0.00000
    313       6.2176      0.00000
    314       6.2657      0.00000
    315       6.3391      0.00000
    316       6.3743      0.00000
    317       6.4107      0.00000
    318       6.4457      0.00000
    319       6.4539      0.00000
    320       6.4802      0.00000
    321       6.5205      0.00000
    322       6.5450      0.00000
    323       6.5792      0.00000
    324       6.5813      0.00000
    325       6.6236      0.00000
    326       6.6526      0.00000
    327       6.6796      0.00000
    328       6.7411      0.00000
    329       6.7542      0.00000
    330       6.8031      0.00000
    331       6.8295      0.00000
    332       6.8546      0.00000
    333       6.8731      0.00000
    334       6.8949      0.00000
    335       6.9584      0.00000
    336       6.9703      0.00000
    337       7.0158      0.00000
    338       7.0362      0.00000
    339       7.0699      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3199      2.00000
      2     -21.8160      2.00000
      3     -21.6659      2.00000
      4     -21.6636      2.00000
      5     -21.5982      2.00000
      6     -21.5281      2.00000
      7     -21.5144      2.00000
      8     -21.4589      2.00000
      9     -21.4551      2.00000
     10     -21.4000      2.00000
     11     -21.3629      2.00000
     12     -21.2979      2.00000
     13     -21.2732      2.00000
     14     -21.1978      2.00000
     15     -21.1590      2.00000
     16     -21.1176      2.00000
     17     -21.0412      2.00000
     18     -20.9897      2.00000
     19     -20.9545      2.00000
     20     -20.8789      2.00000
     21     -20.8550      2.00000
     22     -20.7776      2.00000
     23     -20.7397      2.00000
     24     -20.6726      2.00000
     25     -20.6127      2.00000
     26     -20.5907      2.00000
     27     -20.5157      2.00000
     28     -20.4813      2.00000
     29     -20.4384      2.00000
     30     -20.4141      2.00000
     31     -20.3649      2.00000
     32     -20.3324      2.00000
     33     -20.3189      2.00000
     34     -20.2542      2.00000
     35     -20.2275      2.00000
     36     -20.1568      2.00000
     37     -20.1271      2.00000
     38     -20.1035      2.00000
     39     -20.0949      2.00000
     40     -20.0823      2.00000
     41     -20.0488      2.00000
     42     -20.0464      2.00000
     43     -19.9932      2.00000
     44     -19.9698      2.00000
     45     -19.9397      2.00000
     46     -19.9323      2.00000
     47     -19.9099      2.00000
     48     -19.8785      2.00000
     49     -19.8616      2.00000
     50     -19.8554      2.00000
     51     -19.8431      2.00000
     52     -19.8270      2.00000
     53     -19.8169      2.00000
     54     -19.7904      2.00000
     55     -19.7793      2.00000
     56     -19.7775      2.00000
     57     -19.7614      2.00000
     58     -19.7427      2.00000
     59     -19.7384      2.00000
     60     -19.7364      2.00000
     61     -19.7220      2.00000
     62     -19.7117      2.00000
     63     -19.6614      2.00000
     64     -19.6455      2.00000
     65     -19.6375      2.00000
     66     -19.6163      2.00000
     67     -19.5927      2.00000
     68     -19.5348      2.00000
     69     -19.3915      2.00000
     70     -18.1345      2.00000
     71     -11.2967      2.00000
     72     -11.1597      2.00000
     73     -11.1002      2.00000
     74     -11.0387      2.00000
     75     -11.0271      2.00000
     76     -10.8383      2.00000
     77     -10.7785      2.00000
     78     -10.7250      2.00000
     79     -10.6993      2.00000
     80     -10.6383      2.00000
     81     -10.4441      2.00000
     82     -10.3247      2.00000
     83     -10.2655      2.00000
     84     -10.2479      2.00000
     85      -9.9290      2.00000
     86      -9.8737      2.00000
     87      -9.7905      2.00000
     88      -9.6853      2.00000
     89      -9.4686      2.00000
     90      -9.4038      2.00000
     91      -9.3308      2.00000
     92      -9.2142      2.00000
     93      -9.1423      2.00000
     94      -9.0645      2.00000
     95      -9.0337      2.00000
     96      -8.9137      2.00000
     97      -8.8513      2.00000
     98      -8.7521      2.00000
     99      -8.7308      2.00000
    100      -8.6994      2.00000
    101      -8.6733      2.00000
    102      -8.5013      2.00000
    103      -8.4776      2.00000
    104      -8.4539      2.00000
    105      -8.4138      2.00000
    106      -8.3771      2.00000
    107      -8.3454      2.00000
    108      -8.3409      2.00000
    109      -8.3256      2.00000
    110      -8.1469      2.00000
    111      -8.1120      2.00000
    112      -7.9811      2.00000
    113      -7.9737      2.00000
    114      -7.9091      2.00000
    115      -7.8966      2.00000
    116      -7.8789      2.00000
    117      -7.8660      2.00000
    118      -7.8346      2.00000
    119      -7.8302      2.00000
    120      -7.7818      2.00000
    121      -7.7759      2.00000
    122      -7.7595      2.00000
    123      -7.7481      2.00000
    124      -7.7204      2.00000
    125      -7.6947      2.00000
    126      -7.6672      2.00000
    127      -7.6443      2.00000
    128      -7.6242      2.00000
    129      -7.5938      2.00000
    130      -7.5829      2.00000
    131      -7.5113      2.00000
    132      -7.5015      2.00000
    133      -7.4591      2.00000
    134      -7.4225      2.00000
    135      -7.4022      2.00000
    136      -7.3843      2.00000
    137      -7.3741      2.00000
    138      -7.0331      2.00000
    139      -7.0201      2.00000
    140      -6.8525      2.00000
    141      -6.6217      2.00000
    142      -6.5678      2.00000
    143      -5.9947      2.00000
    144      -5.9149      2.00000
    145      -5.7541      2.00000
    146      -5.6787      2.00000
    147      -5.6422      2.00000
    148      -5.6320      2.00000
    149      -5.5998      2.00000
    150      -5.5682      2.00000
    151      -5.5575      2.00000
    152      -5.5002      2.00000
    153      -5.4882      2.00000
    154      -5.4513      2.00000
    155      -5.4244      2.00000
    156      -5.3854      2.00000
    157      -5.3527      2.00000
    158      -5.3474      2.00000
    159      -5.3207      2.00000
    160      -5.2978      2.00000
    161      -5.2687      2.00000
    162      -5.2505      2.00000
    163      -5.2288      2.00000
    164      -5.1907      2.00000
    165      -5.1725      2.00000
    166      -5.1685      2.00000
    167      -5.1447      2.00000
    168      -5.1153      2.00000
    169      -5.0864      2.00000
    170      -5.0789      2.00000
    171      -5.0335      2.00000
    172      -5.0101      2.00000
    173      -4.9790      2.00000
    174      -4.9413      2.00000
    175      -4.9244      2.00000
    176      -4.8824      2.00000
    177      -4.8758      2.00000
    178      -4.8494      2.00000
    179      -4.8385      2.00000
    180      -4.8250      2.00000
    181      -4.7920      2.00000
    182      -4.7711      2.00000
    183      -4.7559      2.00000
    184      -4.7364      2.00000
    185      -4.7235      2.00000
    186      -4.7120      2.00000
    187      -4.6755      2.00000
    188      -4.6299      2.00000
    189      -4.6252      2.00000
    190      -4.6017      2.00000
    191      -4.5668      2.00000
    192      -4.5274      2.00000
    193      -4.5124      2.00000
    194      -4.4629      2.00000
    195      -4.4417      2.00000
    196      -4.4154      2.00000
    197      -4.3829      2.00000
    198      -4.3550      2.00000
    199      -4.3153      2.00000
    200      -4.3004      2.00000
    201      -4.2910      2.00000
    202      -4.2335      2.00000
    203      -4.2311      2.00000
    204      -4.2154      2.00000
    205      -4.2000      2.00000
    206      -4.1797      2.00000
    207      -4.1666      2.00000
    208      -4.1459      2.00000
    209      -4.1275      2.00000
    210      -4.1198      2.00000
    211      -4.1016      2.00000
    212      -4.0953      2.00000
    213      -4.0460      2.00000
    214      -4.0395      2.00000
    215      -3.9963      2.00000
    216      -3.9783      2.00000
    217      -3.9716      2.00000
    218      -3.9343      2.00000
    219      -3.9153      2.00000
    220      -3.8879      2.00000
    221      -3.8794      2.00000
    222      -3.8577      2.00000
    223      -3.8331      2.00000
    224      -3.8148      2.00000
    225      -3.7976      2.00000
    226      -3.7957      2.00000
    227      -3.7639      2.00000
    228      -3.7475      2.00000
    229      -3.7273      2.00000
    230      -3.7148      2.00000
    231      -3.6844      2.00000
    232      -3.6725      2.00000
    233      -3.6371      2.00000
    234      -3.6124      2.00000
    235      -3.5691      2.00000
    236      -3.5415      2.00000
    237      -3.5263      2.00000
    238      -3.4997      2.00000
    239      -3.4547      2.00000
    240      -3.4451      2.00000
    241      -3.4095      2.00000
    242      -3.3709      2.00000
    243      -3.3581      2.00000
    244      -3.3258      2.00000
    245      -3.3143      2.00000
    246      -3.2705      2.00000
    247      -3.2538      2.00000
    248      -3.2235      2.00000
    249      -3.2109      2.00000
    250      -3.1674      2.00000
    251      -3.1517      2.00000
    252      -3.1394      2.00000
    253      -3.1273      2.00000
    254      -3.1050      2.00000
    255      -3.0832      2.00000
    256      -3.0768      2.00000
    257      -3.0589      2.00000
    258      -3.0530      2.00000
    259      -3.0308      2.00000
    260      -3.0200      2.00000
    261      -2.9765      2.00000
    262      -2.9573      2.00000
    263      -2.9437      2.00000
    264      -2.9298      2.00000
    265      -2.8793      2.00000
    266      -2.8718      2.00000
    267      -2.8570      2.00000
    268      -2.8458      2.00000
    269      -2.7730      2.00000
    270      -2.7533      2.00000
    271      -2.7045      2.00000
    272      -2.6777      2.00000
    273      -2.6447      2.00000
    274      -2.5967      2.00000
    275      -2.5811      2.00000
    276      -2.5577      2.00000
    277      -2.5233      2.00000
    278      -2.4844      2.00000
    279      -1.6161      2.01298
    280      -1.3663      1.98702
    281       2.4585     -0.00000
    282       3.3496     -0.00000
    283       3.6578     -0.00000
    284       3.7465     -0.00000
    285       4.0018     -0.00000
    286       4.0235     -0.00000
    287       4.0469     -0.00000
    288       4.0830     -0.00000
    289       4.2769      0.00000
    290       4.4793      0.00000
    291       4.5433      0.00000
    292       4.6431      0.00000
    293       4.7278      0.00000
    294       4.9303      0.00000
    295       5.0052      0.00000
    296       5.1562      0.00000
    297       5.1941      0.00000
    298       5.3045      0.00000
    299       5.4098      0.00000
    300       5.5385      0.00000
    301       5.5705      0.00000
    302       5.6151      0.00000
    303       5.6845      0.00000
    304       5.8357      0.00000
    305       5.8591      0.00000
    306       5.9183      0.00000
    307       6.0173      0.00000
    308       6.0512      0.00000
    309       6.1143      0.00000
    310       6.2117      0.00000
    311       6.2150      0.00000
    312       6.3118      0.00000
    313       6.3298      0.00000
    314       6.3595      0.00000
    315       6.4021      0.00000
    316       6.4303      0.00000
    317       6.4639      0.00000
    318       6.4968      0.00000
    319       6.5250      0.00000
    320       6.5322      0.00000
    321       6.5828      0.00000
    322       6.5923      0.00000
    323       6.6324      0.00000
    324       6.6752      0.00000
    325       6.7054      0.00000
    326       6.7455      0.00000
    327       6.7628      0.00000
    328       6.8036      0.00000
    329       6.8103      0.00000
    330       6.8313      0.00000
    331       6.8762      0.00000
    332       6.8913      0.00000
    333       6.8956      0.00000
    334       6.9177      0.00000
    335       6.9570      0.00000
    336       6.9848      0.00000
    337       6.9994      0.00000
    338       7.0271      0.00000
    339       7.0484      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  26.799  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.799  37.401  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.987  -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   7.987  -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   0.013   0.076  -0.082  -0.007  -0.033
 -7.078   3.881  -0.118  -0.008  -0.042   0.047   0.004   0.019
  0.200  -0.118   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.013  -0.008   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
 -0.007   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   57500.83573 57542.43372-69105.37408   -30.22253   325.38092  -113.83386
  Hartree 67517.07592 67252.81737-56867.47541    19.12834   375.48829   -78.66482
  E(xc)   -2608.61081 -2607.06666 -2608.32385     0.62864    -0.19921    -0.14547
  Local  ************************118068.70663    25.22262  -721.60534   165.12432
  n-local  -800.63379  -793.18141  -779.84753   -10.54137    -4.08162    -0.41982
  augment   335.65327   331.11145   329.54346     0.63771     1.64623     1.78447
  Kinetic 10529.01124 10458.85594 10430.46418     8.18365    24.68759    24.20109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -25.9021169    -31.1919204    -48.7094142     13.0370583      1.3168577     -1.9540884
  in kB      -18.6557831    -22.4657198    -35.0825482      9.3898322      0.9484558     -1.4074158
  external PRESSURE =     -25.4013504 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 -.667E-01   0.819E-04 0.100E-03 -.244E-03
   0.227E+01 0.771E+01 0.231E+03   -.242E+01 -.750E+01 -.231E+03   0.854E-01 -.264E+00 -.342E+00   -.740E-04 -.963E-04 0.253E-03
   0.419E+02 0.547E+02 -.456E+03   -.418E+02 -.558E+02 0.456E+03   -.176E+00 0.996E+00 -.382E+00   0.108E-03 -.193E-03 -.574E-03
   0.230E+01 -.916E+01 0.508E+03   -.263E+01 0.118E+02 -.510E+03   0.320E+00 -.269E+01 0.144E+01   0.490E-03 -.562E-03 0.646E-03
   0.172E+02 -.696E+00 -.759E+02   -.145E+02 0.181E+01 0.766E+02   -.286E+01 -.658E+00 -.122E+01   -.154E-03 -.180E-03 -.797E-03
   0.815E+01 0.277E+00 0.375E+03   -.797E+01 -.101E+00 -.376E+03   -.193E+00 -.163E+00 0.261E+00   -.268E-03 0.453E-04 0.666E-03
   -.101E+02 0.426E+01 -.218E+03   0.376E+01 -.183E+01 0.219E+03   0.639E+01 -.232E+01 -.754E+00   0.416E-03 -.649E-03 -.557E-03
   -.274E+00 0.194E+00 0.749E+02   0.165E+00 -.377E+00 -.746E+02   0.963E-02 -.277E-01 0.487E-02   0.119E-03 -.114E-03 -.255E-03
   -.366E+00 0.570E+01 0.228E+03   0.257E+00 -.534E+01 -.227E+03   0.846E-01 -.354E+00 -.279E+00   -.801E-05 -.773E-04 0.397E-03
   0.140E+02 -.599E+02 -.461E+03   -.158E+02 0.593E+02 0.460E+03   0.182E+01 0.682E+00 0.119E+01   0.382E-03 0.308E-03 0.107E-02
   0.310E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.238E+00 -.262E+01 0.158E+01   0.486E-03 -.109E-03 0.485E-03
   0.106E+02 0.342E+01 -.101E+03   -.100E+02 -.373E+01 0.101E+03   -.333E+00 0.177E+00 0.633E+00   -.142E-03 -.757E-05 -.907E-04
   0.662E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.747E-01 -.269E-01 0.356E+00   -.256E-03 0.247E-03 0.549E-03
   0.131E+01 0.176E+02 -.273E+03   -.581E+00 -.171E+02 0.274E+03   -.668E+00 -.676E+00 -.102E+01   -.253E-03 0.448E-03 -.116E-03
   -.372E+01 -.183E+01 0.813E+02   0.378E+01 0.138E+01 -.817E+02   -.354E-01 0.407E+00 0.220E+00   0.691E-05 0.195E-03 0.166E-03
   -.645E+01 0.630E+01 0.227E+03   0.644E+01 -.601E+01 -.228E+03   0.780E-01 -.315E+00 0.212E+00   0.785E-04 -.652E-04 0.274E-03
   -.469E+02 0.866E+02 -.490E+03   0.441E+02 -.828E+02 0.487E+03   0.299E+01 -.375E+01 0.229E+01   -.105E-03 0.649E-04 -.893E-04
   -.584E+01 -.436E+01 0.511E+03   0.544E+01 0.714E+01 -.513E+03   0.436E+00 -.281E+01 0.155E+01   0.367E-03 -.639E-03 0.990E-03
   0.178E+01 -.167E+02 -.657E+02   -.237E+01 0.179E+02 0.653E+02   0.348E+00 -.342E+00 0.157E+00   0.501E-04 -.625E-03 -.614E-03
   -.125E+01 0.696E+00 0.381E+03   0.129E+01 -.677E+00 -.381E+03   -.122E-01 0.285E-01 -.362E+00   -.157E-03 0.976E-04 0.690E-03
   -.894E+01 -.226E+02 -.227E+03   0.117E+02 0.224E+02 0.225E+03   -.285E+01 0.201E+00 0.144E+01   -.263E-03 -.586E-03 -.291E-03
   -.272E+01 -.829E+01 0.748E+02   0.254E+01 0.732E+01 -.744E+02   0.125E+00 0.906E+00 -.241E+00   0.984E-04 0.964E-04 -.555E-03
   0.359E-01 0.456E+01 0.233E+03   0.327E+00 -.434E+01 -.233E+03   -.304E+00 -.194E+00 0.217E+00   -.800E-04 0.354E-05 0.296E-03
   -.307E+02 -.745E+02 -.474E+03   0.265E+02 0.759E+02 0.478E+03   0.378E+01 -.159E+01 -.403E+01   0.632E-04 -.444E-03 0.347E-03
   -.658E+01 -.677E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.574E+00 -.279E+01 0.156E+01   0.313E-03 -.153E-03 0.806E-03
   -.343E+01 0.361E+01 -.103E+03   0.239E+01 -.511E+01 0.102E+03   0.140E+01 0.836E+00 0.238E+01   0.120E-03 0.429E-03 -.447E-03
   -.265E+01 -.643E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.216E+00 0.374E+00 -.100E+00   -.182E-03 0.174E-03 0.729E-03
   -.237E+02 0.170E+02 -.280E+03   0.210E+02 -.175E+02 0.279E+03   0.263E+01 0.579E+00 0.819E+00   0.161E-03 0.462E-03 -.295E-03
   -.267E+02 0.244E+02 -.552E+03   0.304E+02 -.238E+02 0.549E+03   -.376E+01 -.469E+00 0.261E+01   -.491E-03 -.101E-03 0.665E-03
   -.196E+01 0.656E+02 -.570E+03   -.646E+00 -.640E+02 0.567E+03   0.259E+01 -.980E+00 0.346E+01   0.593E-03 -.844E-04 -.200E-03
   0.721E+02 -.515E+02 -.577E+03   -.613E+02 0.476E+02 0.574E+03   -.104E+02 0.450E+01 0.333E+01   -.419E-03 0.277E-03 0.672E-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   0.128E-03 0.198E-03 0.676E-03
   0.517E+02 -.259E+02 -.114E+03   -.620E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.109E-03 0.657E-04 -.552E-03
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.174E+01 -.322E+00   -.130E-03 -.904E-04 0.689E-03
   0.824E+02 0.961E+02 -.345E+03   -.907E+02 -.107E+03 0.326E+03   0.831E+01 0.104E+02 0.188E+02   0.124E-03 -.222E-03 -.437E-03
   -.380E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.124E-03 -.110E-02 0.921E-03
   -.626E+02 -.289E+02 0.699E+02   0.810E+02 0.384E+02 -.788E+02   -.184E+02 -.973E+01 0.886E+01   0.213E-04 0.312E-04 -.615E-03
   -.857E+02 0.656E+01 0.447E+03   0.107E+03 -.913E+01 -.447E+03   -.211E+02 0.249E+01 -.136E+00   -.573E-04 -.484E-05 0.909E-03
   0.150E+02 -.271E+02 -.633E+03   -.651E+01 0.139E+02 0.649E+03   -.846E+01 0.132E+02 -.161E+02   0.191E-03 0.184E-03 0.171E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.430E+01   -.167E-03 -.271E-03 0.151E-02
   0.623E+02 -.776E+01 -.951E+02   -.763E+02 0.477E+01 0.795E+02   0.135E+02 0.230E+01 0.169E+02   0.747E-04 -.253E-03 -.739E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.450E+01   -.171E-03 0.724E-04 0.143E-02
   0.456E+02 -.829E+02 -.326E+03   -.510E+02 0.999E+02 0.343E+03   0.537E+01 -.169E+02 -.163E+02   0.283E-05 -.333E-03 -.878E-03
   -.216E+02 0.974E+02 0.160E+03   0.284E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.906E+01   0.196E-04 -.351E-04 -.229E-03
   0.788E+02 0.876E+02 -.863E+03   -.820E+02 -.715E+02 0.894E+03   0.316E+01 -.161E+02 -.309E+02   0.495E-04 0.675E-04 -.271E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   0.126E-04 -.195E-04 -.800E-04
   -.606E+02 0.113E+03 -.942E+03   0.645E+02 -.119E+03 0.964E+03   -.395E+01 0.700E+01 -.224E+02   -.857E-04 0.307E-03 0.675E-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   0.338E-03 0.118E-04 0.148E-02
   0.727E+02 -.448E+02 -.684E+02   -.881E+02 0.540E+02 0.778E+02   0.152E+02 -.901E+01 -.976E+01   -.590E-04 -.232E-04 -.751E-03
   0.103E+03 -.242E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.152E+01 -.508E+00   -.532E-04 0.412E-04 0.709E-03
   -.721E+02 -.340E+01 -.433E+03   0.888E+02 -.106E+02 0.420E+03   -.167E+02 0.140E+02 0.137E+02   -.158E-04 0.367E-03 0.201E-03
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.159E+02   -.945E-04 0.999E-04 0.101E-02
   -.516E+02 -.408E+02 0.597E+02   0.661E+02 0.514E+02 -.706E+02   -.145E+02 -.105E+02 0.109E+02   -.857E-04 0.103E-05 -.576E-03
   -.892E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.169E+01 -.268E+00   -.715E-04 0.307E-04 0.688E-03
   -.682E+02 0.789E+02 -.702E+03   0.884E+02 -.873E+02 0.719E+03   -.203E+02 0.840E+01 -.170E+02   0.299E-03 -.938E-04 0.149E-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   -.168E-03 0.199E-03 0.148E-02
   0.451E+02 0.289E+02 -.144E+03   -.564E+02 -.330E+02 0.127E+03   0.115E+02 0.419E+01 0.170E+02   0.726E-04 0.186E-03 -.472E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.644E+03   0.162E+01 -.211E+02 -.384E+01   -.221E-03 0.381E-03 0.115E-02
   0.568E+02 0.779E+01 -.403E+03   -.685E+02 -.552E+01 0.420E+03   0.117E+02 -.227E+01 -.171E+02   -.131E-03 0.121E-03 -.287E-03
   -.357E+02 0.768E+02 0.131E+03   0.451E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.517E-04 -.132E-03 -.217E-03
   -.411E+02 -.394E+02 0.345E+03   0.520E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.992E-05 -.901E-04 0.101E-03
   -.106E+03 -.671E+02 -.936E+03   0.117E+03 0.739E+02 0.960E+03   -.108E+02 -.683E+01 -.234E+02   -.336E-04 -.110E-03 0.108E-02
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.412E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   0.138E-03 0.248E-03 0.115E-02
   0.536E+02 -.181E+02 -.118E+03   -.667E+02 0.318E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   -.108E-04 0.254E-03 -.326E-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   0.171E-03 -.934E-04 0.863E-03
   -.177E+02 0.110E+03 -.346E+03   0.741E+01 -.125E+03 0.327E+03   0.103E+02 0.146E+02 0.188E+02   -.210E-03 -.350E-03 -.813E-03
   -.576E+02 0.823E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.167E+02   0.431E-03 -.985E-03 0.125E-02
   -.780E+02 -.457E+02 0.117E+03   0.961E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.204E-03 0.477E-04 -.641E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.521E-04 -.742E-05 0.626E-03
   -.721E+02 -.103E+03 -.493E+03   0.814E+02 0.127E+03 0.487E+03   -.926E+01 -.240E+02 0.573E+01   -.165E-03 -.161E-03 0.730E-04
   0.139E-01 0.701E+02 0.696E+03   0.410E+00 -.869E+02 -.700E+03   -.362E+00 0.168E+02 0.360E+01   0.189E-03 -.236E-03 0.130E-02
   0.750E+01 0.619E+02 -.127E+03   -.117E+02 -.778E+02 0.112E+03   0.531E+01 0.155E+02 0.123E+02   -.200E-03 -.197E-03 -.654E-03
   0.549E+01 -.823E+02 0.643E+03   -.831E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.495E+01   0.130E-03 -.294E-04 0.157E-02
   -.570E+01 -.145E+03 -.321E+03   -.163E+01 0.166E+03 0.335E+03   0.732E+01 -.211E+02 -.140E+02   0.804E-04 -.289E-03 -.586E-03
   -.310E+02 0.589E+02 0.147E+03   0.361E+02 -.741E+02 -.135E+03   -.526E+01 0.152E+02 -.119E+02   0.371E-04 0.931E-04 -.155E-03
   0.157E+02 0.212E+03 -.902E+03   -.213E+02 -.236E+03 0.917E+03   0.555E+01 0.242E+02 -.155E+02   -.272E-03 -.376E-03 0.561E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.335E+01 -.163E+02 0.898E+01   0.328E-05 0.743E-04 0.370E-04
   0.773E+02 0.112E+03 -.999E+03   -.905E+02 -.114E+03 0.103E+04   0.132E+02 0.117E+01 -.301E+02   0.450E-03 0.166E-04 0.228E-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   0.173E-03 -.136E-03 0.194E-02
   0.459E+02 -.582E+02 -.112E+03   -.570E+02 0.704E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.207E-03 -.169E-03 -.977E-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   0.597E-04 0.739E-05 0.980E-03
   -.130E+02 0.511E+01 -.491E+03   0.138E+02 -.205E+02 0.481E+03   -.658E+00 0.154E+02 0.107E+02   -.172E-03 0.169E-03 0.257E-03
   -.552E+02 0.821E+02 0.856E+03   0.508E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.360E-03 0.159E-03 0.154E-02
   -.600E+02 -.361E+02 0.810E+02   0.751E+02 0.481E+02 -.940E+02   -.151E+02 -.119E+02 0.129E+02   0.291E-04 0.465E-04 -.583E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.122E-03 0.764E-04 0.487E-03
   -.108E+03 0.575E+02 -.648E+03   0.127E+03 -.653E+02 0.656E+03   -.186E+02 0.795E+01 -.772E+01   0.936E-04 -.478E-04 -.251E-03
   0.451E+01 0.491E+02 0.702E+03   -.458E+01 -.641E+02 -.706E+03   0.132E+00 0.150E+02 0.381E+01   0.193E-03 0.364E-03 0.118E-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   -.731E-04 0.384E-04 -.734E-03
   0.116E+01 -.921E+02 0.655E+03   -.333E+01 0.113E+03 -.651E+03   0.210E+01 -.205E+02 -.396E+01   0.168E-03 0.291E-03 0.129E-02
   0.273E+02 0.172E+02 -.389E+03   -.375E+02 -.109E+02 0.401E+03   0.102E+02 -.636E+01 -.124E+02   -.126E-04 0.233E-03 -.352E-03
   -.359E+02 0.229E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.975E+01 0.742E+01 -.145E+02   -.449E-04 -.778E-04 -.188E-03
   0.640E+02 -.899E+02 -.639E+03   -.766E+02 0.868E+02 0.617E+03   0.116E+02 0.288E+01 0.225E+02   -.248E-04 0.183E-03 0.812E-03
   -.232E+02 -.526E+02 0.302E+03   0.288E+02 0.657E+02 -.313E+03   -.565E+01 -.131E+02 0.113E+02   0.357E-04 -.165E-04 0.251E-04
   0.560E+02 -.128E+03 -.837E+03   -.517E+02 0.133E+03 0.852E+03   -.372E+01 -.480E+01 -.137E+02   -.212E-03 0.253E-03 0.111E-02
   0.311E+02 0.862E+02 -.938E+03   -.266E+02 -.918E+02 0.956E+03   -.510E+01 0.653E+01 -.183E+02   -.123E-03 0.193E-03 0.101E-02
   0.847E+01 -.801E+01 -.495E+03   -.299E+02 0.328E+02 0.488E+03   0.214E+02 -.248E+02 0.704E+01   0.707E-04 0.228E-04 -.316E-03
   -.763E+02 -.162E+03 -.948E+03   0.103E+03 0.155E+03 0.976E+03   -.265E+02 0.680E+01 -.275E+02   -.956E-03 -.452E-03 -.313E-03
   -.101E+03 0.860E+01 -.926E+03   0.122E+03 0.226E+02 0.937E+03   -.218E+02 -.312E+02 -.107E+02   -.208E-03 0.406E-04 0.106E-02
   0.841E+02 -.148E+03 -.693E+03   -.969E+02 0.170E+03 0.666E+03   0.131E+02 -.226E+02 0.277E+02   0.458E-03 -.184E-03 0.102E-02
   -.609E+02 0.399E+02 -.907E+03   0.430E+02 -.615E+02 0.925E+03   0.170E+02 0.222E+02 -.178E+02   -.619E-04 -.130E-03 0.727E-03
   0.108E+03 -.116E+03 -.771E+03   -.127E+03 0.124E+03 0.762E+03   0.187E+02 -.868E+01 0.669E+01   -.403E-03 -.338E-03 0.526E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.955E-04 0.247E-03 0.118E-03
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.268E-03 -.290E-03 0.458E-03
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.147E-03 0.302E-03 0.199E-03
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.243E-03 -.272E-04 0.418E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   0.126E-03 0.224E-03 0.172E-03
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.727E-04 -.261E-03 0.429E-03
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   0.137E-03 0.303E-03 0.285E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.748E-04 -.494E-05 0.419E-03
   -.311E+02 0.390E+02 -.273E+02   0.368E+02 -.422E+02 0.226E+02   -.560E+01 0.317E+01 0.457E+01   -.132E-03 0.883E-04 0.953E-04
   0.456E+02 0.542E+02 -.956E+02   -.513E+02 -.588E+02 0.922E+02   0.577E+01 0.462E+01 0.338E+01   -.121E-03 -.609E-04 -.123E-03
   0.480E+02 -.753E+02 -.146E+03   -.531E+02 0.820E+02 0.145E+03   0.503E+01 -.662E+01 0.530E+00   -.306E-03 0.207E-03 -.257E-04
   -.253E+02 0.749E+02 -.162E+03   0.277E+02 -.828E+02 0.162E+03   -.238E+01 0.781E+01 -.407E+00   0.423E-04 -.181E-03 0.150E-03
   0.273E+02 -.343E+01 -.199E+03   -.313E+02 0.925E+00 0.205E+03   0.402E+01 0.255E+01 -.659E+01   -.990E-04 -.123E-03 0.402E-03
   -.853E+02 -.271E+02 -.157E+03   0.919E+02 0.299E+02 0.158E+03   -.734E+01 -.265E+01 -.138E+01   0.337E-04 -.380E-04 0.636E-04
   -.385E+02 0.155E+02 -.167E+03   0.434E+02 -.179E+02 0.172E+03   -.511E+01 0.289E+01 -.519E+01   -.963E-04 -.444E-04 -.541E-04
   0.439E+02 -.522E+02 -.133E+03   -.423E+02 0.507E+02 0.133E+03   0.109E+01 -.101E+01 0.378E+00   0.328E-04 -.116E-03 0.228E-04
 -----------------------------------------------------------------------------------------------
   -.966E+02 -.761E+02 0.607E+02   -.206E-12 -.924E-13 0.111E-11   0.966E+02 0.761E+02 -.606E+02   0.590E-03 -.339E-02 0.313E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.002798      0.070469      0.116729
      3.61639      1.20186      7.19583        -0.066659     -0.053515     -0.037558
      2.95545      0.86276     14.26808        -0.132747     -0.083621     -0.138701
      0.95336      3.86737      3.50655        -0.009031     -0.027063      0.012678
      0.88511      3.71588     10.83686        -0.154569      0.453237     -0.584814
      3.39957      3.60760      5.35624        -0.010164      0.012554     -0.047907
      3.34178      3.38560     12.57027         0.056190      0.105330      0.122972
      1.23036      6.14443      8.94875        -0.099004     -0.211053      0.244735
      3.67381      6.07690      7.18436        -0.024772      0.001228      0.077463
      3.16698      5.78519     14.45047         0.027499      0.079521      0.006221
      1.08088      8.72505      3.43409         0.002332     -0.008828     -0.004790
      0.83505      8.52989     10.86021         0.265119     -0.130321     -0.055644
      3.47900      8.48857      5.35309        -0.011305     -0.034365     -0.040829
      3.34295      8.18536     12.62633         0.060291     -0.167764      0.032631
      6.06295      1.68164      9.06016         0.029529     -0.047622     -0.170981
      8.44711      0.95776      7.22042         0.073753     -0.023213     -0.070776
      7.92823      1.18399     14.44804         0.108221      0.009269     -0.055034
      5.78885      3.58967      3.47989         0.043515     -0.028033      0.021575
      5.82152      4.13223     10.79981        -0.247383      0.845487     -0.172250
      8.22723      3.38064      5.37634         0.023956      0.047509     -0.049916
      8.14416      3.43962     12.55656        -0.041282      0.028725     -0.007489
      6.13485      6.60862      9.02305        -0.059006     -0.067874      0.149307
      8.50944      5.88563      7.14719         0.058451      0.029193      0.055974
      7.97320      6.40135     15.25939        -0.356660     -0.174199     -0.018815
      5.86005      8.46696      3.45793         0.044533      0.000358      0.035698
      5.72428      9.00627     10.85230         0.353534     -0.661735      0.614162
      8.32562      8.27961      5.30484         0.003441      0.010833     -0.072521
      8.17378      8.33928     12.76176         0.001799     -0.002714      0.024386
      9.40372      3.77192     15.24390        -0.056686      0.054616      0.062076
      5.29514      2.08277     15.22431        -0.013309      0.668906      0.437134
      5.63038      4.94978     16.54022         0.321447      0.622649      0.554270
      0.67119      0.16173      2.42132        -0.009362     -0.014139      0.003838
      0.76780      0.29346     10.27278        -0.118435      0.021822     -0.092934
      2.91128      2.35946      6.28834         0.003196      0.016737      0.017151
      2.94902      1.82329     12.94030        -0.006575     -0.022974     -0.000291
      1.47831      2.63152      2.52086         0.008809      0.034632     -0.004521
      1.49556      2.70844      9.72226        -0.021331     -0.158672     -0.092477
      4.04844      4.78404      6.27610         0.022739     -0.082376     -0.025855
      3.47813      4.27568     13.94289         0.045561      0.066361      0.139802
      4.50654      3.02370      4.31286         0.035787     -0.021047     -0.007056
      4.34341      3.66693     11.26079        -0.499320     -0.683776      1.262980
      2.14386      4.25717      4.55451        -0.046857      0.022457      0.000837
      1.90672      3.96260     12.03610         0.032198      0.013746      0.026880
      2.57870      0.69806      8.34730         0.033023     -0.003187     -0.034178
      1.47676      0.69973     14.93290        -0.080306     -0.024100     -0.015488
      0.11021      1.42344      7.87481        -0.041064      0.024850     -0.043658
      8.73586      2.24401     15.41947        -0.004843      0.020061      0.004016
      0.46855      5.08377      2.57039        -0.004406     -0.008310      0.010150
      0.66453      5.14960     10.10374        -0.254515      0.155017     -0.445764
      2.97805      7.24526      6.28421        -0.016138      0.058128     -0.025339
      3.67170      6.69773     13.17571         0.011039      0.055239      0.218021
      1.58928      7.44464      2.49881         0.005104     -0.006474      0.002908
      1.37728      7.59736      9.65529        -0.027470      0.116870      0.026740
      4.08337      9.68223      6.28579         0.020764     -0.036875      0.003891
      3.65323      9.19904     13.85903         0.003251      0.012306      0.004936
      4.61780      7.90053      4.34818         0.020973      0.003189      0.010136
      4.25961      8.49336     11.33067         0.273863      0.118871     -0.263685
      2.24916      9.12422      4.50229        -0.029778      0.025936      0.009832
      1.79580      8.43009     12.17303         0.002826     -0.001869      0.011505
      2.67365      5.63953      8.39714         0.062819      0.021867     -0.081814
      0.25361      6.27231      7.66067        -0.016400      0.062012     -0.087644
      9.01746      5.25652     15.90028         0.088740     -0.072714      0.070618
      5.41072      9.63904      2.44869         0.007365     -0.013575     -0.002897
      5.58200      0.79556     10.34351         0.081950     -0.040572      0.223460
      7.93904      1.91280      6.00913        -0.028093      0.033531      0.020675
      7.63544      1.95260     13.02501         0.014837     -0.048587      0.030618
      6.31234      2.32119      2.53686        -0.016224      0.019912     -0.002797
      6.39338      3.17739      9.61049         0.075845     -0.065101      0.167117
      8.53974      4.34863      6.64330        -0.012225     -0.096498     -0.053123
      8.96375      4.17445     13.72684         0.061053      0.026571      0.004588
      9.47558      3.22251      4.35528         0.061230     -0.028003     -0.018062
      9.19630      3.19497     11.41241         1.139087     -0.326160     -1.804507
      6.95325      3.96298      4.55802        -0.052126      0.015274     -0.002889
      6.85422      4.24865     12.05430        -0.003363     -0.000925     -0.034918
      7.36775      0.96360      8.43014        -0.081099      0.024056      0.060199
      6.51088      0.94848     15.25118        -0.025512     -0.114162     -0.000630
      4.92637      1.82554      7.91693         0.060482      0.013290      0.065570
      3.83240      1.45645     15.51907        -0.035306     -0.146000      0.008569
      5.37401      4.77851      2.47698        -0.006871      0.002436     -0.025266
      5.70209      5.65574     10.26315        -0.185994      0.059940     -0.349772
      8.02405      6.79255      5.89061        -0.032677      0.047301     -0.014609
      8.11693      6.99975     13.71892         0.159444      0.048480     -0.062484
      6.35244      7.18407      2.51896         0.010275      0.012899     -0.001619
      6.29235      8.10836      9.62738        -0.008472      0.109416     -0.075362
      8.64195      9.21814      6.59683         0.009316     -0.035622      0.000678
      8.63596      9.52922     13.90506        -0.004175      0.088298      0.027369
      9.57290      8.14634      4.28435         0.069970     -0.025422     -0.003953
      9.10077      8.08767     11.38626        -0.734702      0.330686      1.675083
      7.05564      8.87635      4.48975        -0.067274      0.043840     -0.021004
      6.73163      8.83833     12.16463        -0.023009      0.020744     -0.034969
      7.53745      6.07474      8.42896        -0.013096     -0.010866     -0.025348
      6.53341      5.62681     15.29460        -0.946350     -0.203346      0.640699
      5.04257      6.65376      7.83014        -0.006678      0.020302     -0.065275
      3.96917      5.91365     15.92319         0.505411     -0.099647      0.641708
      5.51336      3.30236     16.27595        -0.579222      0.885948     -0.215951
      5.28275      2.63020     13.67233        -0.079910     -0.055051     -0.089252
      8.07984      7.59573     16.37055         0.110904      0.026230      0.071755
      1.18064      3.56581     15.77093        -0.008315      0.045032     -0.036824
      1.61642      6.29835     14.66104         0.379923     -0.123475      0.257532
      6.67645      4.74002     17.89329        -0.823887      0.504568     -0.392133
      4.25293      6.22310     18.25564        -0.451094     -0.176257     -1.996317
      0.97890      1.10553      2.51757         0.002672     -0.015906     -0.010204
      1.91994      2.91559      1.70414         0.007224     -0.015558      0.000619
      0.90863      5.97807      2.57133         0.008799      0.007125     -0.006153
      2.02044      7.69333      1.66475         0.000054     -0.013365      0.013554
      5.74587      0.83143      2.53578         0.004010     -0.013299     -0.025403
      6.68857      2.58671      1.68167         0.001541     -0.011463      0.004962
      5.74850      5.70069      2.54215         0.013789      0.016092     -0.006804
      6.74205      7.43679      1.66582         0.006014     -0.018179      0.009870
      5.98926      2.22400     13.12683         0.079047     -0.035299     -0.124029
      0.79682      0.14409     14.50280        -0.009673      0.007914      0.008261
      7.48386      8.35647     16.27899        -0.025025      0.037293      0.006042
      1.44479      2.62435     15.80536         0.035283     -0.059133      0.007599
      1.15357      5.97606     15.45999         0.008420      0.051231     -0.043147
      7.58271      5.09367     18.03581        -0.749851      0.218661     -0.526418
      4.89595      5.87194     18.90620        -0.288806      0.556482     -0.248850
      3.61412      6.61778     17.14191         2.702957     -2.513632      0.730917
 -----------------------------------------------------------------------------------
    total drift:                                0.054319      0.030264      0.066372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -843.1701487280 eV

  energy  without entropy=     -843.1855046745  energy(sigma->0) =     -843.17526738
 


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




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



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   2.152
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.471   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.625   0.955   0.470   2.051
   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   0.991   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   0.951   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   2.231
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.468   2.029
   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   0.954   0.472   2.049
   30        0.628   0.978   0.497   2.103
   31        0.592   0.782   0.333   1.707
   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   4.234
   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   2.983   0.006   4.226
   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   3.003   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   2.957   0.007   4.204
   77        1.231   3.005   0.005   4.241
   78        1.245   2.973   0.008   4.226
   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   4.206
   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   2.949   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   2.960   0.006   4.206
   93        1.231   3.007   0.005   4.242
   94        1.249   2.865   0.005   4.118
   95        1.233   2.972   0.005   4.209
   96        1.246   2.984   0.011   4.241
   97        1.243   2.958   0.011   4.211
   98        1.246   2.957   0.011   4.214
   99        1.246   2.950   0.011   4.206
  100        1.239   2.927   0.008   4.175
  101        1.229   2.880   0.006   4.115
  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        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.155
  114        0.150   0.006   0.000   0.156
  115        0.147   0.005   0.000   0.153
  116        0.144   0.006   0.000   0.150
  117        0.078   0.002   0.000   0.080
--------------------------------------------------
tot         108.01  238.89   15.94  362.85
 

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

   base      :      30000. kBytes
   nonlr-proj:      12076. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1050.548
                            User time (sec):      867.850
                          System time (sec):      182.698
                         Elapsed time (sec):     1050.823
  
                   Maximum memory used (kb):      943132.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       292169
                          Major page faults:            0
                 Voluntary context switches:        22105