iterations/neb0_image05_iter3_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  20:11:40
 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  0.304  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   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 1.60  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-  39 1.63  43 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  0.323  0.593  0.616-  39 1.62  99 1.63  51 1.64  94 1.65
  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-  51 1.61  57 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  0.121  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  0.817  0.656  0.651-  92 1.62  97 1.64  82 1.66  62 1.67
  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  0.544  0.216  0.651-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.596  0.498  0.706- 100 1.51  95 1.59  92 1.60
  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  0.438  0.595-  10 1.62   7 1.63
  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 1.60   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  0.688  0.562-  14 1.61  10 1.64
  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  0.540  0.678-  29 1.67  24 1.67
  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  0.783  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  0.098  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.394  0.150  0.662-  30 1.62   3 1.65
  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  0.671  0.575  0.655-  31 1.60  24 1.62
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.405  0.604  0.677-  10 1.65
  95  0.569  0.339  0.695-  31 1.59  30 1.61
  96  0.542  0.269  0.584- 110 0.98  30 1.65
  97  0.829  0.779  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.166  0.646  0.626- 114 0.97  10 1.63
 100  0.686  0.489  0.759- 115 0.91  31 1.51
 101  0.438  0.639  0.783- 116 0.96
 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  0.614  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  0.119  0.613  0.660-  99 0.97
 115  0.771  0.518  0.769- 100 0.91
 116  0.505  0.599  0.808- 101 0.96
 117  0.351  0.698  0.731-
 
  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
     0.303556750  0.088603750  0.609028150
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343136600  0.347471100  0.536625790
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.322932550  0.593482980  0.615690670
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343204010  0.839846480  0.538922580
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813576730  0.121322700  0.616632120
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835863510  0.353039980  0.536023900
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.816556260  0.656246320  0.651378540
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838705190  0.855581250  0.544823970
     0.964731810  0.387131960  0.650920630
     0.544354780  0.216344740  0.650580850
     0.596385930  0.497542200  0.706486250
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302504410  0.187225140  0.552438460
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.356850950  0.438375820  0.594969620
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195734440  0.406580930  0.513782750
     0.264636230  0.071637870  0.356300840
     0.151679530  0.071657480  0.637372250
     0.011309780  0.146078830  0.336132900
     0.896831660  0.229919890  0.658084690
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.376929520  0.687997500  0.562343630
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374842830  0.944049040  0.591615410
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184383600  0.865038130  0.519600890
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925387210  0.539932800  0.678223660
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783445820  0.200367900  0.555999200
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920059060  0.428347490  0.586077660
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703437440  0.435900610  0.514542180
     0.756106810  0.098888730  0.359836870
     0.667874410  0.097574960  0.650961820
     0.505562790  0.187344010  0.337930610
     0.394361460  0.150369450  0.662445720
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.832946590  0.718050700  0.585890760
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886264130  0.977955490  0.593534750
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690852150  0.907015750  0.519252890
     0.773522520  0.623413830  0.359786520
     0.671206730  0.575258040  0.655280910
     0.517488120  0.682834440  0.334225970
     0.405490100  0.604367790  0.676899060
     0.569345240  0.339013390  0.695156990
     0.541967050  0.269476350  0.583936970
     0.829130470  0.779221640  0.698653920
     0.120830960  0.366062710  0.673168720
     0.165591590  0.646282910  0.625901300
     0.686279880  0.489055080  0.759085810
     0.438419800  0.639469410  0.783182920
     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
     0.614411810  0.228285080  0.560377100
     0.081745450  0.014774460  0.619059260
     0.768041940  0.857517590  0.694758160
     0.148131250  0.269388520  0.674648410
     0.118507120  0.613195850  0.659857640
     0.771106950  0.518232760  0.769481790
     0.505065070  0.599116590  0.808397430
     0.350659200  0.697907000  0.730875080

  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
   0.30355675  0.08860375  0.60902815
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34313660  0.34747110  0.53662579
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32293255  0.59348298  0.61569067
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34320401  0.83984648  0.53892258
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81357673  0.12132270  0.61663212
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83586351  0.35303998  0.53602390
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81655626  0.65624632  0.65137854
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83870519  0.85558125  0.54482397
   0.96473181  0.38713196  0.65092063
   0.54435478  0.21634474  0.65058085
   0.59638593  0.49754220  0.70648625
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30250441  0.18722514  0.55243846
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35685095  0.43837582  0.59496962
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19573444  0.40658093  0.51378275
   0.26463623  0.07163787  0.35630084
   0.15167953  0.07165748  0.63737225
   0.01130978  0.14607883  0.33613290
   0.89683166  0.22991989  0.65808469
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37692952  0.68799750  0.56234363
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37484283  0.94404904  0.59161541
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18438360  0.86503813  0.51960089
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92538721  0.53993280  0.67822366
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78344582  0.20036790  0.55599920
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92005906  0.42834749  0.58607766
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70343744  0.43590061  0.51454218
   0.75610681  0.09888873  0.35983687
   0.66787441  0.09757496  0.65096182
   0.50556279  0.18734401  0.33793061
   0.39436146  0.15036945  0.66244572
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83294659  0.71805070  0.58589076
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88626413  0.97795549  0.59353475
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69085215  0.90701575  0.51925289
   0.77352252  0.62341383  0.35978652
   0.67120673  0.57525804  0.65528091
   0.51748812  0.68283444  0.33422597
   0.40549010  0.60436779  0.67689906
   0.56934524  0.33901339  0.69515699
   0.54196705  0.26947635  0.58393697
   0.82913047  0.77922164  0.69865392
   0.12083096  0.36606271  0.67316872
   0.16559159  0.64628291  0.62590130
   0.68627988  0.48905508  0.75908581
   0.43841980  0.63946941  0.78318292
   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
   0.61441181  0.22828508  0.56037710
   0.08174545  0.01477446  0.61905926
   0.76804194  0.85751759  0.69475816
   0.14813125  0.26938852  0.67464841
   0.11850712  0.61319585  0.65985764
   0.77110695  0.51823276  0.76948179
   0.50506507  0.59911659  0.80839743
   0.35065920  0.69790700  0.73087508
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95795411  0.86338329 14.26811661
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34363283  3.38586959 12.57189729
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.14675811  5.78308807 14.42420400
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34428970  8.18373285 12.62570575
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.92775200  1.18220721 14.44625999
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14492152  3.44013454 12.55779640
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.95678550  6.39467414 15.26028799
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17261176  8.33705749 12.76396163
   9.40065547  3.77233770 15.24956023
   5.30436717  2.10813238 15.24159997
   5.81137535  4.84821041 16.55133379
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94769977  1.82438168 12.94235146
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47726985  4.27167427 13.93875787
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90729902  3.96185469 12.03673786
   2.57870011  0.69806233  8.34730206
   1.47801388  0.69825342 14.93215311
   0.11020612  1.42343886  7.87481402
   8.73901468  2.24041298 15.41739753
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67292186  6.70406780 13.17440661
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65258849  9.19911594 13.86017651
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79669280  8.42920835 12.17304338
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.01726910  5.26127798 15.88920687
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63414677  1.95244894 13.02577134
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96534990  4.17395501 13.73043987
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85451952  4.24755503 12.05452954
   7.36774671  0.96360343  8.43014304
   6.50798197  0.95080163 15.25052521
   4.92636561  1.82553998  7.91693019
   3.84278426  1.46524804 15.51956635
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.11649812  6.99691580 13.72606124
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63604129  9.52951124 13.90514219
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73188442  8.83825171 12.16489055
   7.53745096  6.07474385  8.42896346
   6.54045316  5.60549842 15.35171147
   5.04256984  6.65375729  7.83013907
   3.95122529  5.88915314 15.85817457
   5.54788221  3.30345496 16.28591551
   5.28110036  2.62586379 13.68028847
   8.07931262  7.59298501 16.36784047
   1.17741554  3.56703219 15.77078136
   1.61357744  6.29758749 14.66341537
   6.68733076  4.76550920 17.78361945
   4.27210283  6.23119456 18.34815883
   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
   5.98702529  2.22448287 13.12833538
   0.79655382  0.14396707 14.50312224
   7.48404644  8.35592580 16.27657185
   1.44343830  2.62500794 15.80544706
   1.15477130  5.97517659 15.45893364
   7.51391288  5.04982585 18.02717314
   4.92151566  5.83798377 18.93887630
   3.41693546  6.80062914 17.12270749
 


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


 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   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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) : 0.4230777E+04  (-0.2385935E+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  =     46006.32615761
  -Hartree energ DENC   =    -76117.55999986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.19776828
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03185575
  eigenvalues    EBANDS =     -1930.27895904
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4230.77673915 eV

  energy without entropy =     4230.74488340  energy(sigma->0) =     4230.76612057


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4654872E+04  (-0.4556297E+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  =     46006.32615761
  -Hartree energ DENC   =    -76117.55999986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.19776828
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01357723
  eigenvalues    EBANDS =     -6585.13288285
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.09546318 eV

  energy without entropy =     -424.10904040  energy(sigma->0) =     -424.09998892


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5144901E+03  (-0.5121095E+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  =     46006.32615761
  -Hartree energ DENC   =    -76117.55999986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.19776828
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02520197
  eigenvalues    EBANDS =     -7099.63464228
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -938.58559787 eV

  energy without entropy =     -938.61079984  energy(sigma->0) =     -938.59399852


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1235626E+02  (-0.1231009E+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  =     46006.32615761
  -Hartree energ DENC   =    -76117.55999986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.19776828
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02531488
  eigenvalues    EBANDS =     -7111.99101293
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.94185561 eV

  energy without entropy =     -950.96717048  energy(sigma->0) =     -950.95029390


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4010115E+00  (-0.4004957E+00)
 number of electron     560.0000291 magnetization 
 augmentation part       51.9356307 magnetization 

 Broyden mixing:
  rms(total) = 0.81638E+01    rms(broyden)= 0.81582E+01
  rms(prec ) = 0.84790E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -76117.55999986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.19776828
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02536371
  eigenvalues    EBANDS =     -7112.39207326
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.34286711 eV

  energy without entropy =     -951.36823082  energy(sigma->0) =     -951.35132168


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1094869E+03  (-0.4759995E+02)
 number of electron     560.0000243 magnetization 
 augmentation part       42.1893105 magnetization 

 Broyden mixing:
  rms(total) = 0.37846E+01    rms(broyden)= 0.37823E+01
  rms(prec ) = 0.38177E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1280
  1.1280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77433.32111887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.39848956
  PAW double counting   =     45974.44832498   -45577.94466198
  entropy T*S    EENTRO =         0.01908035
  eigenvalues    EBANDS =     -5747.49941137
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.85596872 eV

  energy without entropy =     -841.87504907  energy(sigma->0) =     -841.86232883


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.5577110E+00  (-0.1470813E+01)
 number of electron     560.0000242 magnetization 
 augmentation part       41.5655825 magnetization 

 Broyden mixing:
  rms(total) = 0.14673E+01    rms(broyden)= 0.14670E+01
  rms(prec ) = 0.14957E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
  1.2712  1.2712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77638.33796488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.99774976
  PAW double counting   =     65581.87460357   -65184.97834774
  entropy T*S    EENTRO =         0.01906699
  eigenvalues    EBANDS =     -5552.91669401
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.29825770 eV

  energy without entropy =     -841.31732469  energy(sigma->0) =     -841.30461336


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) : 0.3607960E+00  (-0.9893020E-01)
 number of electron     560.0000242 magnetization 
 augmentation part       41.7359362 magnetization 

 Broyden mixing:
  rms(total) = 0.60458E+00    rms(broyden)= 0.60455E+00
  rms(prec ) = 0.62210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5425
  1.0808  1.0808  2.4661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77739.94539232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.07038237
  PAW double counting   =     75726.01617130   -75329.25960023
  entropy T*S    EENTRO =         0.01525558
  eigenvalues    EBANDS =     -5454.87760697
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.93746166 eV

  energy without entropy =     -840.95271724  energy(sigma->0) =     -840.94254686


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.4639200E-01  (-0.4334503E-01)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6917536 magnetization 

 Broyden mixing:
  rms(total) = 0.92794E-01    rms(broyden)= 0.92739E-01
  rms(prec ) = 0.10482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4363
  2.5225  0.9207  1.1511  1.1511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77861.98475260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.56638589
  PAW double counting   =     83457.55015809   -83061.29209535
  entropy T*S    EENTRO =         0.01411533
  eigenvalues    EBANDS =     -5337.78820964
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89106967 eV

  energy without entropy =     -840.90518500  energy(sigma->0) =     -840.89577478


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.7249858E-03  (-0.7566278E-02)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6463544 magnetization 

 Broyden mixing:
  rms(total) = 0.65104E-01    rms(broyden)= 0.65070E-01
  rms(prec ) = 0.74732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  2.5489  1.6069  1.0201  1.0201  0.6891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77885.57223713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.23978009
  PAW double counting   =     83316.01873630   -82919.76910804
  entropy T*S    EENTRO =         0.01341403
  eigenvalues    EBANDS =     -5314.86425853
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89034468 eV

  energy without entropy =     -840.90375871  energy(sigma->0) =     -840.89481602


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.2138569E-02  (-0.1018863E-02)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6512497 magnetization 

 Broyden mixing:
  rms(total) = 0.33205E-01    rms(broyden)= 0.33199E-01
  rms(prec ) = 0.43568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.5766  2.1240  1.0584  1.0584  0.9921  0.7978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77901.09889706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.43702701
  PAW double counting   =     83020.79203713   -82624.45494142
  entropy T*S    EENTRO =         0.01346970
  eigenvalues    EBANDS =     -5299.62023008
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.88820611 eV

  energy without entropy =     -840.90167581  energy(sigma->0) =     -840.89269601


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1605617E-02  (-0.6590782E-03)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6529856 magnetization 

 Broyden mixing:
  rms(total) = 0.12934E-01    rms(broyden)= 0.12924E-01
  rms(prec ) = 0.23544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4967
  2.9105  2.5432  1.1326  1.1326  0.9918  0.9918  0.7747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77918.25331916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.58076692
  PAW double counting   =     82739.68595967   -82343.27826766
  entropy T*S    EENTRO =         0.01343738
  eigenvalues    EBANDS =     -5282.67850625
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.88660049 eV

  energy without entropy =     -840.90003787  energy(sigma->0) =     -840.89107962


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1450795E-02  (-0.4872843E-03)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6556559 magnetization 

 Broyden mixing:
  rms(total) = 0.12358E-01    rms(broyden)= 0.12351E-01
  rms(prec ) = 0.17558E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4637
  2.9337  2.5394  1.1245  1.1245  1.1734  1.1734  0.7741  0.8668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77934.04035375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.66888160
  PAW double counting   =     82585.38670225   -82188.93160041
  entropy T*S    EENTRO =         0.01342391
  eigenvalues    EBANDS =     -5267.02843349
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.88805129 eV

  energy without entropy =     -840.90147520  energy(sigma->0) =     -840.89252593


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3224687E-02  (-0.2553832E-03)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6550082 magnetization 

 Broyden mixing:
  rms(total) = 0.86851E-02    rms(broyden)= 0.86772E-02
  rms(prec ) = 0.12504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4145
  3.0826  2.5459  1.4863  1.0767  1.0767  1.0637  0.8290  0.8290  0.7403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77941.71802816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.69882867
  PAW double counting   =     82651.50077864   -82255.05264707
  entropy T*S    EENTRO =         0.01346896
  eigenvalues    EBANDS =     -5259.37700562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89127598 eV

  energy without entropy =     -840.90474494  energy(sigma->0) =     -840.89576563


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2829112E-02  (-0.5136797E-04)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6541255 magnetization 

 Broyden mixing:
  rms(total) = 0.49395E-02    rms(broyden)= 0.49375E-02
  rms(prec ) = 0.79254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6642
  4.6269  2.7584  2.4697  1.0388  1.0388  1.0780  1.0780  0.7892  0.8820  0.8820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77948.08804522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.72346874
  PAW double counting   =     82677.54828888   -82281.09871776
  entropy T*S    EENTRO =         0.01348268
  eigenvalues    EBANDS =     -5253.03591102
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89410509 eV

  energy without entropy =     -840.90758777  energy(sigma->0) =     -840.89859932


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.4313334E-02  (-0.9602271E-04)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532154 magnetization 

 Broyden mixing:
  rms(total) = 0.36324E-02    rms(broyden)= 0.36287E-02
  rms(prec ) = 0.44806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  5.2338  2.6850  2.5061  1.0211  1.0211  1.1114  1.1114  1.0130  1.0130  0.7899
  0.7899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77956.90944318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74490200
  PAW double counting   =     82737.20165205   -82340.75690869
  entropy T*S    EENTRO =         0.01353396
  eigenvalues    EBANDS =     -5244.23548316
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89841842 eV

  energy without entropy =     -840.91195238  energy(sigma->0) =     -840.90292974


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1076734E-02  (-0.2822638E-04)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6529468 magnetization 

 Broyden mixing:
  rms(total) = 0.24023E-02    rms(broyden)= 0.23998E-02
  rms(prec ) = 0.30744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6496
  5.6244  2.6800  2.4961  1.5783  1.0786  1.0786  1.0284  1.0284  1.0046  0.7721
  0.7130  0.7130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77958.24226215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74677628
  PAW double counting   =     82726.55240724   -82330.10746763
  entropy T*S    EENTRO =         0.01353251
  eigenvalues    EBANDS =     -5242.90581002
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.89949516 eV

  energy without entropy =     -840.91302766  energy(sigma->0) =     -840.90400599


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.9722152E-03  (-0.3792789E-05)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6530243 magnetization 

 Broyden mixing:
  rms(total) = 0.15535E-02    rms(broyden)= 0.15531E-02
  rms(prec ) = 0.20077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7724
  6.5562  3.0038  2.5200  2.3291  0.9740  0.9740  1.0628  1.0628  1.0361  1.0361
  0.8314  0.8272  0.8272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77959.07294352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74282693
  PAW double counting   =     82716.72105268   -82320.27598009
  entropy T*S    EENTRO =         0.01353739
  eigenvalues    EBANDS =     -5242.07228937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90046737 eV

  energy without entropy =     -840.91400476  energy(sigma->0) =     -840.90497983


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7530753E-03  (-0.4755723E-05)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532846 magnetization 

 Broyden mixing:
  rms(total) = 0.70762E-03    rms(broyden)= 0.70677E-03
  rms(prec ) = 0.91079E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8379
  7.3261  3.4533  2.5993  2.4085  1.4149  1.0380  1.0380  1.0737  1.0737  0.9810
  0.8328  0.8328  0.8295  0.8295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77959.84696809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73798825
  PAW double counting   =     82714.91525986   -82318.47012786
  entropy T*S    EENTRO =         0.01354235
  eigenvalues    EBANDS =     -5241.29424357
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90122045 eV

  energy without entropy =     -840.91476280  energy(sigma->0) =     -840.90573456


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1918046E-03  (-0.3806842E-05)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6533015 magnetization 

 Broyden mixing:
  rms(total) = 0.66990E-03    rms(broyden)= 0.66862E-03
  rms(prec ) = 0.74850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7866
  7.4769  3.5856  2.6462  2.4365  1.2772  1.0100  1.0100  1.1175  1.1175  1.0279
  1.0279  0.7823  0.7823  0.7508  0.7508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77960.00984919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73864998
  PAW double counting   =     82715.72504419   -82319.27980976
  entropy T*S    EENTRO =         0.01354534
  eigenvalues    EBANDS =     -5241.13232142
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90141225 eV

  energy without entropy =     -840.91495759  energy(sigma->0) =     -840.90592736


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3650818E-04  (-0.4772929E-06)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532750 magnetization 

 Broyden mixing:
  rms(total) = 0.53715E-03    rms(broyden)= 0.53709E-03
  rms(prec ) = 0.59108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7618
  7.4550  3.6305  2.6265  2.3976  1.5284  1.0266  1.0266  1.1040  1.1040  1.0363
  1.0363  0.8584  0.8584  0.8455  0.8273  0.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77960.03523421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73928528
  PAW double counting   =     82714.96645433   -82318.52089912
  entropy T*S    EENTRO =         0.01354588
  eigenvalues    EBANDS =     -5241.10792954
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90144876 eV

  energy without entropy =     -840.91499464  energy(sigma->0) =     -840.90596405


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1977014E-04  (-0.2005211E-06)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532685 magnetization 

 Broyden mixing:
  rms(total) = 0.29424E-03    rms(broyden)= 0.29414E-03
  rms(prec ) = 0.34191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8522
  7.6950  4.4687  2.8207  2.5133  2.0639  1.0759  1.0759  1.2877  1.1101  1.1101
  1.0646  1.0646  0.8405  0.8148  0.8148  0.8334  0.8334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77960.04062408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73959641
  PAW double counting   =     82715.30576069   -82318.86007789
  entropy T*S    EENTRO =         0.01354645
  eigenvalues    EBANDS =     -5241.10299872
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90146853 eV

  energy without entropy =     -840.91501498  energy(sigma->0) =     -840.90598401


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2455983E-04  (-0.2310908E-06)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532331 magnetization 

 Broyden mixing:
  rms(total) = 0.11092E-03    rms(broyden)= 0.11069E-03
  rms(prec ) = 0.13515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8338
  7.8811  4.4833  2.7962  2.5408  2.1455  1.5959  1.1065  1.1065  1.0591  1.0591
  1.0938  1.0938  0.8230  0.8230  0.8852  0.8852  0.8153  0.8153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77960.08230506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74071036
  PAW double counting   =     82714.78024220   -82318.33431999
  entropy T*S    EENTRO =         0.01354705
  eigenvalues    EBANDS =     -5241.06269625
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90149309 eV

  energy without entropy =     -840.91504014  energy(sigma->0) =     -840.90600877


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2471381E-05  (-0.5593834E-07)
 number of electron     560.0000242 magnetization 
 augmentation part       41.6532331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46006.32615761
  -Hartree energ DENC   =    -77960.10312691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74087923
  PAW double counting   =     82715.08618176   -82318.64027326
  entropy T*S    EENTRO =         0.01354759
  eigenvalues    EBANDS =     -5241.04203258
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -840.90149556 eV

  energy without entropy =     -840.91504315  energy(sigma->0) =     -840.90601142


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




 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 -90.2589       2 -90.2739       3 -90.1867       4 -89.9685       5 -90.0211
       6 -90.2160       7 -90.2913       8 -90.1509       9 -90.2196      10 -89.5932
      11 -89.9423      12 -90.3603      13 -90.2035      14 -90.1429      15 -90.4080
      16 -90.2546      17 -91.1565      18 -89.9818      19 -90.3392      20 -90.1873
      21 -90.4137      22 -90.1994      23 -90.1517      24 -90.7090      25 -89.9611
      26 -90.5085      27 -90.1820      28 -91.1927      29 -90.7848      30 -90.6568
      31 -90.9754      32 -75.4660      33 -76.2457      34 -76.1359      35 -75.9669
      36 -76.4799      37 -76.0689      38 -76.1299      39 -75.6811      40 -76.0657
      41 -76.1910      42 -76.0740      43 -75.6809      44 -76.1573      45 -76.2817
      46 -76.1603      47 -76.7354      48 -75.4938      49 -75.9503      50 -76.0893
      51 -75.9065      52 -76.4509      53 -76.1666      54 -76.1440      55 -76.1295
      56 -76.0537      57 -76.2288      58 -76.0544      59 -76.2618      60 -76.0899
      61 -76.0483      62 -76.5423      63 -75.4932      64 -76.4459      65 -76.1189
      66 -76.8874      67 -76.5307      68 -76.3761      69 -76.1023      70 -76.5568
      71 -76.0768      72 -76.3117      73 -76.0600      74 -76.5013      75 -76.2342
      76 -76.7466      77 -76.2545      78 -76.3264      79 -75.5192      80 -76.0599
      81 -76.0777      82 -76.5513      83 -76.5150      84 -76.1869      85 -76.1433
      86 -76.9102      87 -76.0539      88 -76.4820      89 -76.0426      90 -76.4205
      91 -76.1467      92 -76.5254      93 -76.1573      94 -75.3890      95 -76.8861
      96 -76.4439      97 -76.3033      98 -76.2873      99 -75.7708     100 -76.8236
     101 -73.6769     102 -38.9539     103 -40.6944     104 -38.9907     105 -40.6529
     106 -38.9648     107 -40.7398     108 -38.9945     109 -40.7220     110 -40.4238
     111 -40.2915     112 -40.5441     113 -40.1599     114 -39.9365     115 -41.9525
     116 -38.6546     117 -38.1754
 
 
 
 E-fermi :  -0.3083     XC(G=0):  -6.1569     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4332      2.00000
      2     -22.1253      2.00000
      3     -21.8317      2.00000
      4     -21.8250      2.00000
      5     -21.6393      2.00000
      6     -21.5993      2.00000
      7     -21.5088      2.00000
      8     -21.4777      2.00000
      9     -21.4434      2.00000
     10     -21.3988      2.00000
     11     -21.3958      2.00000
     12     -21.3555      2.00000
     13     -21.3222      2.00000
     14     -21.3010      2.00000
     15     -21.1279      2.00000
     16     -21.1117      2.00000
     17     -21.0505      2.00000
     18     -21.0322      2.00000
     19     -20.9760      2.00000
     20     -20.9537      2.00000
     21     -20.9339      2.00000
     22     -20.8746      2.00000
     23     -20.8729      2.00000
     24     -20.8329      2.00000
     25     -20.7965      2.00000
     26     -20.6719      2.00000
     27     -20.6073      2.00000
     28     -20.5689      2.00000
     29     -20.5190      2.00000
     30     -20.4814      2.00000
     31     -20.4680      2.00000
     32     -20.4331      2.00000
     33     -20.4024      2.00000
     34     -20.3584      2.00000
     35     -20.3481      2.00000
     36     -20.2932      2.00000
     37     -20.2667      2.00000
     38     -20.2123      2.00000
     39     -20.1624      2.00000
     40     -20.1604      2.00000
     41     -20.1399      2.00000
     42     -20.0970      2.00000
     43     -20.0696      2.00000
     44     -20.0137      2.00000
     45     -19.9890      2.00000
     46     -19.9528      2.00000
     47     -19.9194      2.00000
     48     -19.9085      2.00000
     49     -19.8816      2.00000
     50     -19.8717      2.00000
     51     -19.8547      2.00000
     52     -19.8371      2.00000
     53     -19.8250      2.00000
     54     -19.8059      2.00000
     55     -19.8006      2.00000
     56     -19.7920      2.00000
     57     -19.7741      2.00000
     58     -19.7434      2.00000
     59     -19.7199      2.00000
     60     -19.7074      2.00000
     61     -19.6901      2.00000
     62     -19.6863      2.00000
     63     -19.6727      2.00000
     64     -19.6642      2.00000
     65     -19.5989      2.00000
     66     -19.5756      2.00000
     67     -19.5709      2.00000
     68     -19.4590      2.00000
     69     -18.4962      2.00000
     70     -17.2428      2.00000
     71     -11.6723      2.00000
     72     -11.5441      2.00000
     73     -11.2567      2.00000
     74     -11.0980      2.00000
     75     -10.9072      2.00000
     76     -10.8736      2.00000
     77     -10.8221      2.00000
     78     -10.7722      2.00000
     79     -10.7566      2.00000
     80     -10.6110      2.00000
     81     -10.4753      2.00000
     82     -10.2513      2.00000
     83     -10.0320      2.00000
     84     -10.0188      2.00000
     85      -9.9889      2.00000
     86      -9.9305      2.00000
     87      -9.8965      2.00000
     88      -9.8394      2.00000
     89      -9.7872      2.00000
     90      -9.6717      2.00000
     91      -9.6547      2.00000
     92      -9.5540      2.00000
     93      -9.1418      2.00000
     94      -9.0071      2.00000
     95      -8.9587      2.00000
     96      -8.9423      2.00000
     97      -8.8597      2.00000
     98      -8.8404      2.00000
     99      -8.7801      2.00000
    100      -8.7618      2.00000
    101      -8.7077      2.00000
    102      -8.6568      2.00000
    103      -8.5977      2.00000
    104      -8.4848      2.00000
    105      -8.4309      2.00000
    106      -8.3540      2.00000
    107      -8.2700      2.00000
    108      -8.1672      2.00000
    109      -8.1219      2.00000
    110      -8.0901      2.00000
    111      -8.0703      2.00000
    112      -8.0523      2.00000
    113      -8.0146      2.00000
    114      -7.9768      2.00000
    115      -7.9479      2.00000
    116      -7.9253      2.00000
    117      -7.9129      2.00000
    118      -7.8992      2.00000
    119      -7.8784      2.00000
    120      -7.8690      2.00000
    121      -7.8295      2.00000
    122      -7.7822      2.00000
    123      -7.7578      2.00000
    124      -7.7369      2.00000
    125      -7.7038      2.00000
    126      -7.6672      2.00000
    127      -7.6452      2.00000
    128      -7.5815      2.00000
    129      -7.5661      2.00000
    130      -7.5327      2.00000
    131      -7.4817      2.00000
    132      -7.4609      2.00000
    133      -7.4263      2.00000
    134      -7.3708      2.00000
    135      -7.3225      2.00000
    136      -7.2770      2.00000
    137      -7.1921      2.00000
    138      -7.1326      2.00000
    139      -6.9225      2.00000
    140      -6.6735      2.00000
    141      -6.5033      2.00000
    142      -6.3719      2.00000
    143      -6.0895      2.00000
    144      -5.8945      2.00000
    145      -5.8710      2.00000
    146      -5.7701      2.00000
    147      -5.7576      2.00000
    148      -5.6887      2.00000
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    152      -5.5591      2.00000
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    154      -5.4727      2.00000
    155      -5.4468      2.00000
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    159      -5.3864      2.00000
    160      -5.3739      2.00000
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    162      -5.3300      2.00000
    163      -5.2844      2.00000
    164      -5.2535      2.00000
    165      -5.2281      2.00000
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    183      -4.7619      2.00000
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    187      -4.6651      2.00000
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    189      -4.6356      2.00000
    190      -4.6326      2.00000
    191      -4.6095      2.00000
    192      -4.5766      2.00000
    193      -4.5500      2.00000
    194      -4.5240      2.00000
    195      -4.5078      2.00000
    196      -4.4803      2.00000
    197      -4.4736      2.00000
    198      -4.4216      2.00000
    199      -4.4059      2.00000
    200      -4.3766      2.00000
    201      -4.3631      2.00000
    202      -4.3029      2.00000
    203      -4.2993      2.00000
    204      -4.2809      2.00000
    205      -4.2544      2.00000
    206      -4.2293      2.00000
    207      -4.2181      2.00000
    208      -4.1978      2.00000
    209      -4.1654      2.00000
    210      -4.1599      2.00000
    211      -4.1373      2.00000
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    213      -4.1008      2.00000
    214      -4.0216      2.00000
    215      -3.9831      2.00000
    216      -3.9760      2.00000
    217      -3.9313      2.00000
    218      -3.9186      2.00000
    219      -3.9057      2.00000
    220      -3.8869      2.00000
    221      -3.8677      2.00000
    222      -3.8554      2.00000
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    225      -3.7734      2.00000
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    227      -3.7299      2.00000
    228      -3.7181      2.00000
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    230      -3.6956      2.00000
    231      -3.6655      2.00000
    232      -3.6509      2.00000
    233      -3.6241      2.00000
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    235      -3.5773      2.00000
    236      -3.5576      2.00000
    237      -3.5351      2.00000
    238      -3.5249      2.00000
    239      -3.4966      2.00000
    240      -3.4822      2.00000
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    242      -3.4420      2.00000
    243      -3.3955      2.00000
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    245      -3.3409      2.00000
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    250      -3.2345      2.00000
    251      -3.2246      2.00000
    252      -3.2107      2.00000
    253      -3.1865      2.00000
    254      -3.1538      2.00000
    255      -3.1274      2.00000
    256      -3.1156      2.00000
    257      -3.0885      2.00000
    258      -3.0769      2.00000
    259      -3.0636      2.00000
    260      -3.0370      2.00000
    261      -3.0267      2.00000
    262      -2.9951      2.00000
    263      -2.9884      2.00000
    264      -2.9639      2.00000
    265      -2.9515      2.00000
    266      -2.8552      2.00000
    267      -2.8235      2.00000
    268      -2.8187      2.00000
    269      -2.7933      2.00000
    270      -2.7326      2.00000
    271      -2.6843      2.00000
    272      -2.6415      2.00000
    273      -2.5805      2.00000
    274      -2.5305      2.00000
    275      -2.5132      2.00000
    276      -2.4417      2.00000
    277      -2.4388      2.00000
    278      -2.2635      2.00000
    279      -0.7657      2.00569
    280      -0.4740      1.99402
    281       1.9408     -0.00000
    282       2.5473     -0.00000
    283       3.0420     -0.00000
    284       3.1501     -0.00000
    285       3.6891     -0.00000
    286       4.3457     -0.00000
    287       4.4204     -0.00000
    288       4.4330     -0.00000
    289       4.4705     -0.00000
    290       4.6013     -0.00000
    291       4.6605     -0.00000
    292       4.8878     -0.00000
    293       4.9848     -0.00000
    294       5.1396      0.00000
    295       5.2127      0.00000
    296       5.2431      0.00000
    297       5.3173      0.00000
    298       5.3571      0.00000
    299       5.4170      0.00000
    300       5.4599      0.00000
    301       5.4853      0.00000
    302       5.5499      0.00000
    303       5.7218      0.00000
    304       5.7643      0.00000
    305       5.7864      0.00000
    306       5.8549      0.00000
    307       5.9137      0.00000
    308       5.9548      0.00000
    309       6.0473      0.00000
    310       6.0902      0.00000
    311       6.1785      0.00000
    312       6.2127      0.00000
    313       6.2314      0.00000
    314       6.2673      0.00000
    315       6.3165      0.00000
    316       6.3508      0.00000
    317       6.3738      0.00000
    318       6.3796      0.00000
    319       6.4178      0.00000
    320       6.4457      0.00000
    321       6.4616      0.00000
    322       6.5621      0.00000
    323       6.5726      0.00000
    324       6.6039      0.00000
    325       6.6449      0.00000
    326       6.6635      0.00000
    327       6.6815      0.00000
    328       6.7164      0.00000
    329       6.7541      0.00000
    330       6.7942      0.00000
    331       6.8270      0.00000
    332       6.8417      0.00000
    333       6.8676      0.00000
    334       6.8850      0.00000
    335       6.9324      0.00000
    336       6.9465      0.00000
    337       6.9610      0.00000
    338       7.0059      0.00000
    339       7.0625      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4200      2.00000
      2     -22.1253      2.00000
      3     -21.8877      2.00000
      4     -21.7531      2.00000
      5     -21.6639      2.00000
      6     -21.5629      2.00000
      7     -21.5433      2.00000
      8     -21.5230      2.00000
      9     -21.4243      2.00000
     10     -21.3620      2.00000
     11     -21.3369      2.00000
     12     -21.3124      2.00000
     13     -21.3002      2.00000
     14     -21.2762      2.00000
     15     -21.2702      2.00000
     16     -21.2184      2.00000
     17     -21.1969      2.00000
     18     -21.1299      2.00000
     19     -20.9574      2.00000
     20     -20.9078      2.00000
     21     -20.8920      2.00000
     22     -20.8373      2.00000
     23     -20.7966      2.00000
     24     -20.7706      2.00000
     25     -20.6635      2.00000
     26     -20.6427      2.00000
     27     -20.6234      2.00000
     28     -20.5857      2.00000
     29     -20.5674      2.00000
     30     -20.5208      2.00000
     31     -20.5030      2.00000
     32     -20.4223      2.00000
     33     -20.3694      2.00000
     34     -20.3430      2.00000
     35     -20.3104      2.00000
     36     -20.2707      2.00000
     37     -20.2483      2.00000
     38     -20.2136      2.00000
     39     -20.2070      2.00000
     40     -20.1595      2.00000
     41     -20.1109      2.00000
     42     -20.0838      2.00000
     43     -20.0186      2.00000
     44     -19.9995      2.00000
     45     -19.9716      2.00000
     46     -19.9509      2.00000
     47     -19.9391      2.00000
     48     -19.9340      2.00000
     49     -19.8997      2.00000
     50     -19.8809      2.00000
     51     -19.8577      2.00000
     52     -19.8439      2.00000
     53     -19.8388      2.00000
     54     -19.8205      2.00000
     55     -19.8017      2.00000
     56     -19.7862      2.00000
     57     -19.7673      2.00000
     58     -19.7564      2.00000
     59     -19.7426      2.00000
     60     -19.7308      2.00000
     61     -19.7168      2.00000
     62     -19.6892      2.00000
     63     -19.6835      2.00000
     64     -19.6669      2.00000
     65     -19.5889      2.00000
     66     -19.5759      2.00000
     67     -19.5697      2.00000
     68     -19.4586      2.00000
     69     -18.4986      2.00000
     70     -17.2429      2.00000
     71     -11.5428      2.00000
     72     -11.4628      2.00000
     73     -11.3261      2.00000
     74     -11.1850      2.00000
     75     -10.9881      2.00000
     76     -10.8888      2.00000
     77     -10.6718      2.00000
     78     -10.6424      2.00000
     79     -10.5888      2.00000
     80     -10.5080      2.00000
     81     -10.5025      2.00000
     82     -10.4521      2.00000
     83     -10.4315      2.00000
     84     -10.3262      2.00000
     85     -10.1805      2.00000
     86     -10.0083      2.00000
     87      -9.8672      2.00000
     88      -9.7954      2.00000
     89      -9.5951      2.00000
     90      -9.2388      2.00000
     91      -9.2318      2.00000
     92      -9.1962      2.00000
     93      -9.1939      2.00000
     94      -9.1819      2.00000
     95      -9.1400      2.00000
     96      -9.0739      2.00000
     97      -9.0270      2.00000
     98      -8.9075      2.00000
     99      -8.8670      2.00000
    100      -8.7866      2.00000
    101      -8.7488      2.00000
    102      -8.6835      2.00000
    103      -8.5755      2.00000
    104      -8.5065      2.00000
    105      -8.4137      2.00000
    106      -8.3264      2.00000
    107      -8.2303      2.00000
    108      -8.1582      2.00000
    109      -8.1349      2.00000
    110      -8.0634      2.00000
    111      -8.0511      2.00000
    112      -8.0393      2.00000
    113      -8.0153      2.00000
    114      -8.0000      2.00000
    115      -7.9332      2.00000
    116      -7.9164      2.00000
    117      -7.9077      2.00000
    118      -7.8780      2.00000
    119      -7.8733      2.00000
    120      -7.8608      2.00000
    121      -7.7908      2.00000
    122      -7.7734      2.00000
    123      -7.7294      2.00000
    124      -7.7163      2.00000
    125      -7.7045      2.00000
    126      -7.6596      2.00000
    127      -7.6538      2.00000
    128      -7.6280      2.00000
    129      -7.5842      2.00000
    130      -7.5384      2.00000
    131      -7.4915      2.00000
    132      -7.4532      2.00000
    133      -7.4336      2.00000
    134      -7.4001      2.00000
    135      -7.3644      2.00000
    136      -7.3326      2.00000
    137      -7.1685      2.00000
    138      -7.1148      2.00000
    139      -6.9088      2.00000
    140      -6.7063      2.00000
    141      -6.4969      2.00000
    142      -6.3735      2.00000
    143      -6.0512      2.00000
    144      -5.9210      2.00000
    145      -5.8657      2.00000
    146      -5.7479      2.00000
    147      -5.7376      2.00000
    148      -5.7162      2.00000
    149      -5.7108      2.00000
    150      -5.6161      2.00000
    151      -5.5806      2.00000
    152      -5.5490      2.00000
    153      -5.5404      2.00000
    154      -5.4880      2.00000
    155      -5.4680      2.00000
    156      -5.4411      2.00000
    157      -5.3640      2.00000
    158      -5.3297      2.00000
    159      -5.3260      2.00000
    160      -5.3147      2.00000
    161      -5.2850      2.00000
    162      -5.2527      2.00000
    163      -5.2276      2.00000
    164      -5.2235      2.00000
    165      -5.1991      2.00000
    166      -5.1895      2.00000
    167      -5.1479      2.00000
    168      -5.1460      2.00000
    169      -5.0982      2.00000
    170      -5.0907      2.00000
    171      -5.0873      2.00000
    172      -5.0519      2.00000
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    174      -4.9819      2.00000
    175      -4.9757      2.00000
    176      -4.9625      2.00000
    177      -4.9178      2.00000
    178      -4.8952      2.00000
    179      -4.8737      2.00000
    180      -4.8158      2.00000
    181      -4.8017      2.00000
    182      -4.7814      2.00000
    183      -4.7568      2.00000
    184      -4.7297      2.00000
    185      -4.7072      2.00000
    186      -4.6767      2.00000
    187      -4.6635      2.00000
    188      -4.6399      2.00000
    189      -4.6289      2.00000
    190      -4.5858      2.00000
    191      -4.5818      2.00000
    192      -4.5603      2.00000
    193      -4.5190      2.00000
    194      -4.5008      2.00000
    195      -4.4805      2.00000
    196      -4.4644      2.00000
    197      -4.4439      2.00000
    198      -4.4171      2.00000
    199      -4.3840      2.00000
    200      -4.3605      2.00000
    201      -4.3470      2.00000
    202      -4.3167      2.00000
    203      -4.2919      2.00000
    204      -4.2440      2.00000
    205      -4.2352      2.00000
    206      -4.2166      2.00000
    207      -4.1804      2.00000
    208      -4.1750      2.00000
    209      -4.1550      2.00000
    210      -4.1349      2.00000
    211      -4.1061      2.00000
    212      -4.0809      2.00000
    213      -4.0659      2.00000
    214      -4.0525      2.00000
    215      -4.0481      2.00000
    216      -4.0107      2.00000
    217      -3.9633      2.00000
    218      -3.9399      2.00000
    219      -3.9091      2.00000
    220      -3.8736      2.00000
    221      -3.8640      2.00000
    222      -3.8458      2.00000
    223      -3.8358      2.00000
    224      -3.8258      2.00000
    225      -3.8170      2.00000
    226      -3.7675      2.00000
    227      -3.7458      2.00000
    228      -3.7398      2.00000
    229      -3.7223      2.00000
    230      -3.7023      2.00000
    231      -3.6929      2.00000
    232      -3.6714      2.00000
    233      -3.6492      2.00000
    234      -3.6212      2.00000
    235      -3.6035      2.00000
    236      -3.5971      2.00000
    237      -3.5683      2.00000
    238      -3.5411      2.00000
    239      -3.5193      2.00000
    240      -3.5054      2.00000
    241      -3.4570      2.00000
    242      -3.3948      2.00000
    243      -3.3563      2.00000
    244      -3.3288      2.00000
    245      -3.3141      2.00000
    246      -3.2975      2.00000
    247      -3.2918      2.00000
    248      -3.2680      2.00000
    249      -3.2628      2.00000
    250      -3.2495      2.00000
    251      -3.2039      2.00000
    252      -3.1681      2.00000
    253      -3.1610      2.00000
    254      -3.1323      2.00000
    255      -3.1193      2.00000
    256      -3.1095      2.00000
    257      -3.0864      2.00000
    258      -3.0698      2.00000
    259      -3.0534      2.00000
    260      -3.0366      2.00000
    261      -3.0215      2.00000
    262      -2.9872      2.00000
    263      -2.9757      2.00000
    264      -2.9612      2.00000
    265      -2.9284      2.00000
    266      -2.8919      2.00000
    267      -2.8565      2.00000
    268      -2.8493      2.00000
    269      -2.7877      2.00000
    270      -2.7327      2.00000
    271      -2.6489      2.00000
    272      -2.6465      2.00000
    273      -2.5962      2.00000
    274      -2.5480      2.00000
    275      -2.5329      2.00000
    276      -2.4835      2.00000
    277      -2.4425      2.00000
    278      -2.2630      2.00000
    279      -0.7630      2.00599
    280      -0.4740      1.99392
    281       2.0250     -0.00000
    282       2.6179     -0.00000
    283       3.0983     -0.00000
    284       3.5831     -0.00000
    285       3.6363     -0.00000
    286       3.9465     -0.00000
    287       4.0930     -0.00000
    288       4.3378     -0.00000
    289       4.5471     -0.00000
    290       4.6812     -0.00000
    291       4.7095     -0.00000
    292       4.7777     -0.00000
    293       4.7969     -0.00000
    294       4.9541     -0.00000
    295       5.0566      0.00000
    296       5.1663      0.00000
    297       5.2452      0.00000
    298       5.4770      0.00000
    299       5.5490      0.00000
    300       5.5797      0.00000
    301       5.6293      0.00000
    302       5.6830      0.00000
    303       5.7118      0.00000
    304       5.7563      0.00000
    305       5.7780      0.00000
    306       5.8907      0.00000
    307       5.9549      0.00000
    308       5.9850      0.00000
    309       6.0423      0.00000
    310       6.1197      0.00000
    311       6.1276      0.00000
    312       6.1455      0.00000
    313       6.2179      0.00000
    314       6.2820      0.00000
    315       6.3487      0.00000
    316       6.3757      0.00000
    317       6.4168      0.00000
    318       6.4204      0.00000
    319       6.4533      0.00000
    320       6.4732      0.00000
    321       6.5573      0.00000
    322       6.5952      0.00000
    323       6.6145      0.00000
    324       6.6215      0.00000
    325       6.6543      0.00000
    326       6.7027      0.00000
    327       6.7430      0.00000
    328       6.7664      0.00000
    329       6.7993      0.00000
    330       6.8147      0.00000
    331       6.8264      0.00000
    332       6.8551      0.00000
    333       6.8709      0.00000
    334       6.9107      0.00000
    335       6.9241      0.00000
    336       6.9465      0.00000
    337       6.9608      0.00000
    338       6.9718      0.00000
    339       6.9943      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4189      2.00000
      2     -22.1382      2.00000
      3     -21.8606      2.00000
      4     -21.7422      2.00000
      5     -21.6894      2.00000
      6     -21.5722      2.00000
      7     -21.5390      2.00000
      8     -21.5256      2.00000
      9     -21.4201      2.00000
     10     -21.3511      2.00000
     11     -21.3430      2.00000
     12     -21.3103      2.00000
     13     -21.2715      2.00000
     14     -21.2538      2.00000
     15     -21.2421      2.00000
     16     -21.2310      2.00000
     17     -21.2041      2.00000
     18     -21.1469      2.00000
     19     -21.0417      2.00000
     20     -20.9471      2.00000
     21     -20.9191      2.00000
     22     -20.8466      2.00000
     23     -20.7657      2.00000
     24     -20.7140      2.00000
     25     -20.6454      2.00000
     26     -20.6343      2.00000
     27     -20.6171      2.00000
     28     -20.5649      2.00000
     29     -20.5547      2.00000
     30     -20.5250      2.00000
     31     -20.5017      2.00000
     32     -20.4703      2.00000
     33     -20.4167      2.00000
     34     -20.3462      2.00000
     35     -20.2945      2.00000
     36     -20.2490      2.00000
     37     -20.2358      2.00000
     38     -20.2270      2.00000
     39     -20.1972      2.00000
     40     -20.1619      2.00000
     41     -20.1036      2.00000
     42     -20.0824      2.00000
     43     -20.0291      2.00000
     44     -20.0034      2.00000
     45     -19.9851      2.00000
     46     -19.9441      2.00000
     47     -19.9234      2.00000
     48     -19.8943      2.00000
     49     -19.8841      2.00000
     50     -19.8690      2.00000
     51     -19.8618      2.00000
     52     -19.8412      2.00000
     53     -19.8261      2.00000
     54     -19.8207      2.00000
     55     -19.8050      2.00000
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    300       5.4976      0.00000
    301       5.5358      0.00000
    302       5.6328      0.00000
    303       5.6565      0.00000
    304       5.7788      0.00000
    305       5.8369      0.00000
    306       5.9093      0.00000
    307       6.0112      0.00000
    308       6.0788      0.00000
    309       6.1365      0.00000
    310       6.2272      0.00000
    311       6.2534      0.00000
    312       6.3201      0.00000
    313       6.3398      0.00000
    314       6.3765      0.00000
    315       6.4211      0.00000
    316       6.4606      0.00000
    317       6.4811      0.00000
    318       6.5178      0.00000
    319       6.5539      0.00000
    320       6.5689      0.00000
    321       6.5912      0.00000
    322       6.6236      0.00000
    323       6.6493      0.00000
    324       6.7009      0.00000
    325       6.7222      0.00000
    326       6.7433      0.00000
    327       6.8039      0.00000
    328       6.8133      0.00000
    329       6.8250      0.00000
    330       6.8392      0.00000
    331       6.8729      0.00000
    332       6.8893      0.00000
    333       6.9059      0.00000
    334       6.9167      0.00000
    335       6.9442      0.00000
    336       6.9898      0.00000
    337       6.9996      0.00000
    338       7.0610      0.00000
    339       7.0735      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   0.075  -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
  0.075  -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   57524.71304 57611.00031-69129.57572    30.33448   325.79250  -118.88224
  Hartree 67552.49280 67299.51146-56891.87050    38.28676   381.46071   -97.40405
  E(xc)   -2609.90788 -2608.36670 -2610.00919     0.59931    -0.19691    -0.24820
  Local  ************************118116.50974   -51.71902  -727.00984   192.54561
  n-local  -800.90523  -790.81310  -774.82221    -8.50357    -3.97755     1.30984
  augment   335.77312   330.97008   329.53020     0.42419     1.46808     1.63608
  Kinetic 10538.29842 10462.28932 10438.63922     5.40883    23.02679    24.28712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.4138957    -25.0048146    -38.0012712     14.8309725      0.5637774      3.2441423
  in kB      -11.8219711    -18.0095086    -27.3700978     10.6818839      0.4060559      2.3365663
  external PRESSURE =     -19.0671925 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
 -----------------------------------------------------------------------------------------------
   0.452E+01 0.108E+02 0.738E+02   -.408E+01 -.998E+01 -.736E+02   -.443E+00 -.727E+00 -.655E-01   -.130E-04 -.332E-04 -.167E-03
   0.226E+01 0.772E+01 0.231E+03   -.242E+01 -.751E+01 -.231E+03   0.884E-01 -.262E+00 -.339E+00   -.232E-04 -.257E-04 0.151E-03
   0.408E+02 0.546E+02 -.458E+03   -.409E+02 -.558E+02 0.458E+03   0.202E-01 0.120E+01 0.222E+00   0.143E-03 -.732E-04 0.204E-03
   0.231E+01 -.915E+01 0.508E+03   -.263E+01 0.118E+02 -.510E+03   0.320E+00 -.269E+01 0.144E+01   -.173E-04 -.944E-04 0.441E-03
   0.172E+02 -.703E+00 -.758E+02   -.144E+02 0.182E+01 0.764E+02   -.288E+01 -.657E+00 -.122E+01   -.186E-04 -.617E-06 -.231E-03
   0.814E+01 0.279E+00 0.375E+03   -.796E+01 -.104E+00 -.376E+03   -.193E+00 -.162E+00 0.263E+00   -.822E-04 -.507E-04 0.501E-03
   -.106E+02 0.545E+01 -.217E+03   0.426E+01 -.264E+01 0.218E+03   0.629E+01 -.274E+01 -.139E+01   0.533E-04 0.738E-05 0.133E-04
   -.250E+00 0.186E+00 0.749E+02   0.144E+00 -.360E+00 -.747E+02   0.112E-01 -.332E-01 0.702E-02   -.274E-05 0.413E-04 -.155E-03
   -.387E+00 0.570E+01 0.228E+03   0.271E+00 -.534E+01 -.227E+03   0.878E-01 -.353E+00 -.276E+00   -.249E-04 0.225E-04 0.195E-03
   0.181E+02 -.581E+02 -.451E+03   -.181E+02 0.579E+02 0.453E+03   0.463E+00 0.183E+00 -.137E+01   0.711E-04 0.452E-04 0.295E-03
   0.310E+01 -.145E+02 0.509E+03   -.334E+01 0.171E+02 -.511E+03   0.238E+00 -.262E+01 0.158E+01   -.457E-04 0.182E-03 0.305E-03
   0.108E+02 0.331E+01 -.101E+03   -.101E+02 -.362E+01 0.101E+03   -.369E+00 0.179E+00 0.642E+00   0.161E-04 0.151E-04 -.189E-03
   0.662E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.750E-01 -.264E-01 0.359E+00   -.928E-04 0.527E-04 0.457E-03
   0.122E+01 0.156E+02 -.273E+03   -.455E+00 -.156E+02 0.274E+03   -.755E+00 -.971E-01 -.107E+01   0.435E-04 -.430E-05 -.120E-04
   -.370E+01 -.182E+01 0.813E+02   0.377E+01 0.136E+01 -.817E+02   -.367E-01 0.413E+00 0.225E+00   0.184E-04 -.381E-04 -.113E-03
   -.643E+01 0.631E+01 0.227E+03   0.644E+01 -.602E+01 -.228E+03   0.753E-01 -.315E+00 0.215E+00   0.228E-04 -.105E-04 0.132E-03
   -.467E+02 0.880E+02 -.489E+03   0.438E+02 -.843E+02 0.486E+03   0.298E+01 -.370E+01 0.239E+01   -.903E-04 -.754E-06 0.171E-04
   -.584E+01 -.435E+01 0.511E+03   0.545E+01 0.714E+01 -.513E+03   0.437E+00 -.282E+01 0.155E+01   0.275E-04 -.110E-03 0.590E-03
   0.165E+01 -.169E+02 -.658E+02   -.236E+01 0.180E+02 0.654E+02   0.416E+00 -.326E+00 0.196E+00   0.286E-04 -.117E-04 -.205E-03
   -.125E+01 0.697E+00 0.381E+03   0.129E+01 -.678E+00 -.381E+03   -.120E-01 0.285E-01 -.359E+00   0.579E-04 -.880E-04 0.463E-03
   -.919E+01 -.228E+02 -.226E+03   0.120E+02 0.226E+02 0.225E+03   -.278E+01 0.206E+00 0.152E+01   -.413E-04 -.187E-04 -.490E-04
   -.275E+01 -.830E+01 0.747E+02   0.257E+01 0.733E+01 -.743E+02   0.122E+00 0.906E+00 -.234E+00   0.842E-05 0.260E-04 -.112E-03
   0.551E-01 0.455E+01 0.233E+03   0.314E+00 -.433E+01 -.233E+03   -.307E+00 -.193E+00 0.221E+00   0.292E-04 0.281E-04 0.184E-03
   -.278E+02 -.796E+02 -.468E+03   0.247E+02 0.813E+02 0.472E+03   0.350E+01 -.134E+01 -.426E+01   -.175E-03 -.110E-03 0.232E-03
   -.659E+01 -.677E+01 0.512E+03   0.606E+01 0.956E+01 -.514E+03   0.574E+00 -.279E+01 0.157E+01   0.339E-04 0.191E-03 0.475E-03
   -.363E+01 0.364E+01 -.104E+03   0.247E+01 -.515E+01 0.102E+03   0.146E+01 0.844E+00 0.241E+01   0.241E-04 0.302E-05 -.192E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.216E+00 0.373E+00 -.959E-01   0.604E-04 0.560E-04 0.423E-03
   -.234E+02 0.183E+02 -.280E+03   0.207E+02 -.186E+02 0.279E+03   0.272E+01 0.303E+00 0.984E+00   -.525E-04 0.181E-04 -.588E-04
   -.283E+02 0.259E+02 -.553E+03   0.324E+02 -.254E+02 0.550E+03   -.393E+01 -.548E+00 0.259E+01   -.640E-06 0.114E-03 0.319E-03
   0.167E+01 0.657E+02 -.571E+03   -.426E+01 -.650E+02 0.567E+03   0.232E+01 -.125E+01 0.323E+01   -.813E-04 0.591E-04 0.392E-03
   0.104E+03 -.565E+02 -.560E+03   -.904E+02 0.520E+02 0.560E+03   -.187E+02 0.677E+01 -.181E+01   -.985E-04 0.187E-05 0.388E-03
   0.764E+02 -.482E+02 0.903E+03   -.963E+02 0.412E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.142E-04 -.442E-04 -.317E-04
   0.517E+02 -.258E+02 -.114E+03   -.620E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.813E-04 -.954E-04 -.323E-03
   0.108E+03 0.535E+01 0.458E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.174E+01 -.316E+00   -.143E-03 -.669E-04 0.479E-03
   0.824E+02 0.968E+02 -.345E+03   -.909E+02 -.107E+03 0.327E+03   0.851E+01 0.102E+02 0.188E+02   0.609E-04 -.135E-03 0.800E-04
   -.380E+02 0.794E+02 0.863E+03   0.314E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.129E-03 -.205E-03 0.132E-04
   -.626E+02 -.288E+02 0.700E+02   0.810E+02 0.384E+02 -.789E+02   -.184E+02 -.973E+01 0.884E+01   -.480E-04 -.273E-04 -.364E-03
   -.858E+02 0.657E+01 0.448E+03   0.107E+03 -.914E+01 -.447E+03   -.211E+02 0.249E+01 -.128E+00   0.243E-04 -.687E-04 0.589E-03
   0.137E+02 -.266E+02 -.633E+03   -.467E+01 0.140E+02 0.651E+03   -.902E+01 0.125E+02 -.176E+02   0.159E-03 -.491E-04 0.359E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.431E+01   -.927E-04 -.139E-03 0.794E-03
   0.620E+02 -.754E+01 -.950E+02   -.760E+02 0.458E+01 0.794E+02   0.136E+02 0.225E+01 0.168E+02   0.935E-04 0.213E-05 -.446E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.449E+01   -.166E-03 -.883E-04 0.718E-03
   0.459E+02 -.825E+02 -.325E+03   -.511E+02 0.993E+02 0.342E+03   0.520E+01 -.168E+02 -.164E+02   -.464E-04 0.757E-06 -.238E-03
   -.216E+02 0.974E+02 0.160E+03   0.284E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.906E+01   -.168E-04 -.788E-04 -.576E-04
   0.770E+02 0.878E+02 -.863E+03   -.801E+02 -.717E+02 0.894E+03   0.308E+01 -.161E+02 -.307E+02   0.320E-03 -.884E-04 0.187E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   0.241E-04 -.618E-04 0.278E-04
   -.637E+02 0.116E+03 -.940E+03   0.681E+02 -.123E+03 0.962E+03   -.451E+01 0.731E+01 -.219E+02   -.161E-03 0.229E-03 0.159E-03
   0.897E+02 -.468E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.211E-03 -.192E-03 0.527E-03
   0.728E+02 -.448E+02 -.683E+02   -.882E+02 0.540E+02 0.776E+02   0.152E+02 -.901E+01 -.976E+01   -.638E-04 0.450E-04 -.309E-03
   0.103E+03 -.248E+00 0.456E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.152E+01 -.500E+00   -.169E-03 0.982E-04 0.506E-03
   -.746E+02 -.298E+01 -.433E+03   0.922E+02 -.107E+02 0.421E+03   -.176E+02 0.137E+02 0.125E+02   0.156E-03 0.182E-03 0.245E-05
   -.460E+02 0.852E+02 0.861E+03   0.401E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   -.102E-03 0.539E-03 0.414E-04
   -.515E+02 -.409E+02 0.598E+02   0.660E+02 0.515E+02 -.707E+02   -.146E+02 -.105E+02 0.109E+02   -.287E-04 0.111E-03 -.266E-03
   -.893E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.169E+01 -.260E+00   0.111E-05 0.953E-05 0.528E-03
   -.685E+02 0.788E+02 -.703E+03   0.887E+02 -.875E+02 0.720E+03   -.202E+02 0.873E+01 -.169E+02   0.700E-04 -.325E-04 0.226E-03
   0.998E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.241E+01   -.918E-04 0.194E-03 0.771E-03
   0.447E+02 0.285E+02 -.144E+03   -.560E+02 -.325E+02 0.127E+03   0.116E+02 0.425E+01 0.169E+02   0.578E-04 0.111E-04 -.255E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.644E+03   0.162E+01 -.211E+02 -.383E+01   -.196E-03 0.135E-03 0.565E-03
   0.571E+02 0.729E+01 -.403E+03   -.687E+02 -.507E+01 0.420E+03   0.116E+02 -.220E+01 -.171E+02   -.265E-05 0.257E-04 -.237E-03
   -.358E+02 0.768E+02 0.131E+03   0.452E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.145E-04 -.114E-04 -.289E-04
   -.411E+02 -.394E+02 0.345E+03   0.519E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   0.748E-04 0.741E-04 0.857E-04
   -.114E+03 -.702E+02 -.933E+03   0.126E+03 0.776E+02 0.956E+03   -.118E+02 -.751E+01 -.224E+02   -.341E-04 0.626E-05 0.645E-03
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.412E+02 -.934E+03   0.214E+02 0.665E+01 0.248E+02   0.111E-03 -.246E-04 0.265E-03
   0.536E+02 -.181E+02 -.118E+03   -.667E+02 0.318E+02 0.133E+03   0.132E+02 -.138E+02 -.144E+02   0.128E-03 -.105E-03 -.347E-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   0.507E-04 -.100E-03 0.514E-03
   -.174E+02 0.111E+03 -.344E+03   0.706E+01 -.125E+03 0.326E+03   0.104E+02 0.145E+02 0.189E+02   0.620E-04 -.505E-04 -.405E-04
   -.576E+02 0.823E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.284E-03 -.182E-03 0.201E-03
   -.780E+02 -.457E+02 0.117E+03   0.961E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.237E-04 -.502E-04 -.282E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.684E-04 -.103E-03 0.456E-03
   -.729E+02 -.103E+03 -.490E+03   0.825E+02 0.127E+03 0.484E+03   -.965E+01 -.239E+02 0.577E+01   -.138E-03 -.410E-04 0.134E-03
   0.202E-01 0.701E+02 0.696E+03   0.405E+00 -.869E+02 -.700E+03   -.366E+00 0.168E+02 0.361E+01   0.121E-03 -.201E-03 0.630E-03
   0.767E+01 0.619E+02 -.126E+03   -.119E+02 -.778E+02 0.112E+03   0.528E+01 0.156E+02 0.124E+02   -.150E-03 -.353E-04 -.178E-03
   0.549E+01 -.823E+02 0.643E+03   -.831E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.495E+01   0.856E-04 -.145E-03 0.824E-03
   -.507E+01 -.146E+03 -.321E+03   -.229E+01 0.167E+03 0.334E+03   0.737E+01 -.209E+02 -.138E+02   0.878E-04 -.901E-05 -.210E-03
   -.309E+02 0.590E+02 0.147E+03   0.361E+02 -.741E+02 -.135E+03   -.526E+01 0.152E+02 -.119E+02   -.141E-04 -.285E-04 0.127E-04
   0.168E+02 0.216E+03 -.900E+03   -.231E+02 -.240E+03 0.915E+03   0.632E+01 0.245E+02 -.148E+02   -.227E-03 0.718E-04 0.306E-03
   -.145E+02 -.617E+02 0.290E+03   0.180E+02 0.780E+02 -.299E+03   -.334E+01 -.163E+02 0.899E+01   0.389E-04 -.253E-04 0.942E-04
   0.796E+02 0.113E+03 -.998E+03   -.929E+02 -.115E+03 0.103E+04   0.133E+02 0.190E+01 -.291E+02   0.144E-03 -.872E-04 0.797E-03
   0.706E+02 -.470E+02 0.905E+03   -.928E+02 0.411E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   0.671E-04 -.261E-03 0.781E-03
   0.457E+02 -.583E+02 -.112E+03   -.569E+02 0.705E+02 0.127E+03   0.110E+02 -.122E+02 -.154E+02   0.749E-04 0.966E-04 -.315E-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   0.322E-04 0.501E-04 0.583E-03
   -.109E+02 0.318E+01 -.490E+03   0.126E+02 -.181E+02 0.479E+03   -.167E+01 0.149E+02 0.108E+02   -.131E-03 0.652E-04 0.157E-03
   -.552E+02 0.821E+02 0.856E+03   0.508E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.210E-03 0.585E-03 0.327E-03
   -.601E+02 -.361E+02 0.809E+02   0.752E+02 0.481E+02 -.939E+02   -.151E+02 -.119E+02 0.129E+02   -.170E-04 0.856E-04 -.146E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.917E-04 0.306E-04 0.410E-03
   -.108E+03 0.586E+02 -.647E+03   0.127E+03 -.665E+02 0.655E+03   -.187E+02 0.790E+01 -.761E+01   -.209E-03 -.160E-04 -.148E-03
   0.452E+01 0.491E+02 0.702E+03   -.458E+01 -.641E+02 -.706E+03   0.128E+00 0.150E+02 0.382E+01   0.116E-03 0.221E-03 0.550E-03
   0.455E+02 0.634E+02 -.179E+03   -.591E+02 -.771E+02 0.163E+03   0.128E+02 0.140E+02 0.174E+02   0.185E-04 0.131E-03 -.297E-03
   0.116E+01 -.921E+02 0.655E+03   -.333E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.395E+01   0.119E-03 0.153E-03 0.645E-03
   0.273E+02 0.178E+02 -.389E+03   -.376E+02 -.113E+02 0.401E+03   0.103E+02 -.649E+01 -.123E+02   0.499E-04 -.227E-04 -.245E-03
   -.359E+02 0.229E+02 0.127E+03   0.456E+02 -.303E+02 -.113E+03   -.975E+01 0.742E+01 -.144E+02   0.877E-07 0.272E-04 0.407E-04
   0.706E+02 -.105E+03 -.630E+03   -.838E+02 0.106E+03 0.606E+03   0.132E+02 -.635E+00 0.228E+02   -.137E-04 0.105E-03 0.507E-03
   -.232E+02 -.527E+02 0.302E+03   0.289E+02 0.658E+02 -.313E+03   -.564E+01 -.131E+02 0.113E+02   0.366E-04 0.872E-04 0.151E-03
   0.410E+02 -.127E+03 -.865E+03   -.308E+02 0.129E+03 0.885E+03   -.995E+01 -.820E+00 -.173E+02   -.563E-04 0.101E-03 0.768E-03
   0.456E+02 0.985E+02 -.937E+03   -.450E+02 -.107E+03 0.955E+03   -.128E+01 0.804E+01 -.180E+02   -.142E-03 -.807E-04 0.907E-03
   0.983E+01 -.687E+01 -.494E+03   -.318E+02 0.306E+02 0.486E+03   0.220E+02 -.236E+02 0.744E+01   0.708E-04 -.492E-04 0.281E-03
   -.766E+02 -.166E+03 -.948E+03   0.103E+03 0.160E+03 0.976E+03   -.269E+02 0.656E+01 -.273E+02   -.449E-03 -.276E-03 0.198E-03
   -.104E+03 0.909E+01 -.927E+03   0.126E+03 0.222E+02 0.938E+03   -.223E+02 -.313E+02 -.105E+02   0.775E-04 0.172E-03 0.922E-03
   0.841E+02 -.149E+03 -.695E+03   -.967E+02 0.172E+03 0.668E+03   0.126E+02 -.230E+02 0.266E+02   0.251E-04 0.132E-03 0.538E-03
   -.606E+02 0.331E+02 -.946E+03   0.430E+02 -.522E+02 0.967E+03   0.169E+02 0.179E+02 -.175E+02   -.214E-03 -.637E-04 0.528E-03
   0.111E+03 -.114E+03 -.732E+03   -.133E+03 0.125E+03 0.719E+03   0.211E+02 -.106E+02 0.105E+02   -.405E-03 -.430E-04 0.836E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   -.181E-04 -.417E-04 -.776E-06
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.162E-04 -.507E-04 -.749E-04
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.328E-06 0.117E-04 0.643E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.120E-04 0.944E-04 -.966E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   0.147E-04 -.366E-04 0.361E-04
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.652E-04 -.601E-04 -.511E-04
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   0.174E-06 0.481E-05 0.105E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.563E-04 0.106E-03 -.592E-04
   -.308E+02 0.387E+02 -.267E+02   0.364E+02 -.418E+02 0.220E+02   -.555E+01 0.312E+01 0.461E+01   -.232E-04 0.568E-05 0.296E-04
   0.455E+02 0.541E+02 -.956E+02   -.513E+02 -.587E+02 0.923E+02   0.578E+01 0.462E+01 0.338E+01   -.287E-05 -.350E-04 -.456E-05
   0.481E+02 -.755E+02 -.146E+03   -.531E+02 0.821E+02 0.145E+03   0.500E+01 -.661E+01 0.526E+00   -.120E-03 0.231E-04 0.457E-04
   -.258E+02 0.749E+02 -.162E+03   0.283E+02 -.826E+02 0.162E+03   -.239E+01 0.778E+01 -.405E+00   0.463E-04 0.375E-04 0.139E-03
   0.271E+02 -.319E+01 -.200E+03   -.312E+02 0.569E+00 0.206E+03   0.407E+01 0.261E+01 -.671E+01   0.308E-04 0.141E-04 0.113E-03
   -.938E+02 -.266E+02 -.171E+03   0.107E+03 0.312E+02 0.175E+03   -.959E+01 -.314E+01 -.300E+01   0.113E-04 0.928E-05 0.567E-04
   -.413E+02 0.211E+02 -.162E+03   0.471E+02 -.244E+02 0.168E+03   -.552E+01 0.345E+01 -.507E+01   -.832E-04 -.670E-05 0.209E-04
   0.362E+02 -.460E+02 -.138E+03   -.336E+02 0.436E+02 0.138E+03   0.606E+00 -.635E+00 -.151E+00   -.162E-04 0.152E-04 0.160E-03
 -----------------------------------------------------------------------------------------------
   -.804E+02 -.739E+02 0.684E+02   0.320E-12 0.576E-12 0.136E-11   0.805E+02 0.740E+02 -.684E+02   -.552E-03 0.678E-03 0.211E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.000698      0.071956      0.116531
      3.61639      1.20186      7.19583        -0.070166     -0.055065     -0.040567
      2.95795      0.86338     14.26812         0.006048     -0.021371     -0.039136
      0.95336      3.86737      3.50655        -0.007446     -0.025973      0.008797
      0.88511      3.71588     10.83686        -0.084322      0.461875     -0.554589
      3.39957      3.60760      5.35624        -0.010859      0.012681     -0.051629
      3.34363      3.38587     12.57190        -0.038909      0.068055      0.066281
      1.23036      6.14443      8.94875        -0.094810     -0.208104      0.244611
      3.67381      6.07690      7.18436        -0.028944      0.000594      0.074059
      3.14676      5.78309     14.42420         0.392425     -0.002406      0.528901
      1.08088      8.72505      3.43409         0.004682     -0.011947     -0.010706
      0.83505      8.52989     10.86021         0.334047     -0.128685     -0.020432
      3.47900      8.48857      5.35309        -0.011710     -0.034461     -0.045868
      3.34429      8.18373     12.62571         0.008764     -0.043484      0.074970
      6.06295      1.68164      9.06016         0.026872     -0.050614     -0.179531
      8.44711      0.95776      7.22042         0.076768     -0.023834     -0.076271
      7.92775      1.18221     14.44626        -0.000895     -0.031474     -0.035724
      5.78885      3.58967      3.47989         0.041308     -0.024922      0.018730
      5.82152      4.13223     10.79981        -0.294727      0.836513     -0.201254
      8.22723      3.38064      5.37634         0.024216      0.047794     -0.054090
      8.14492      3.44013     12.55780         0.024532      0.000436     -0.050607
      6.13485      6.60862      9.02305        -0.061421     -0.065284      0.137869
      8.50944      5.88563      7.14719         0.061710      0.029013      0.049437
      7.95679      6.39467     15.26029         0.396644      0.323171     -0.093202
      5.86005      8.46696      3.45793         0.043272     -0.000899      0.029791
      5.72428      9.00627     10.85230         0.302964     -0.669099      0.602649
      8.32562      8.27961      5.30484         0.003742      0.011552     -0.077948
      8.17261      8.33706     12.76396         0.024603      0.029679     -0.058373
      9.40066      3.77234     15.24956         0.198497     -0.022935     -0.168288
      5.30437      2.10813     15.24160        -0.273374     -0.517669     -0.361414
      5.81138      4.84821     16.55133        -4.585267      2.291984     -2.086568
      0.67119      0.16173      2.42132        -0.010524     -0.013079      0.005572
      0.76780      0.29346     10.27278        -0.127510      0.020301     -0.092379
      2.91128      2.35946      6.28834         0.003704      0.015967      0.019436
      2.94770      1.82438     12.94235         0.013647     -0.048882     -0.029661
      1.47831      2.63152      2.52086         0.007788      0.035377     -0.002979
      1.49556      2.70844      9.72226        -0.028114     -0.161525     -0.096562
      4.04844      4.78404      6.27610         0.023594     -0.081309     -0.023221
      3.47727      4.27167     13.93876         0.010598     -0.125873     -0.116420
      4.50654      3.02370      4.31286         0.035531     -0.021487     -0.004785
      4.34341      3.66693     11.26079        -0.449236     -0.697429      1.245091
      2.14386      4.25717      4.55451        -0.045917      0.021984      0.003523
      1.90730      3.96185     12.03674        -0.029545      0.010891     -0.044972
      2.57870      0.69806      8.34730         0.032916     -0.002965     -0.033369
      1.47801      0.69825     14.93215        -0.042458      0.016784      0.029532
      0.11021      1.42344      7.87481        -0.042746      0.024665     -0.042928
      8.73901      2.24041     15.41740        -0.062225      0.080707      0.085035
      0.46855      5.08377      2.57039        -0.005907     -0.010330      0.012384
      0.66453      5.14960     10.10374        -0.262738      0.154297     -0.444020
      2.97805      7.24526      6.28421        -0.015617      0.056840     -0.022506
      3.67292      6.70407     13.17441        -0.020321      0.014896     -0.140067
      1.58928      7.44464      2.49881         0.003124     -0.004273      0.006996
      1.37728      7.59736      9.65529        -0.035442      0.114928      0.021747
      4.08337      9.68223      6.28579         0.021471     -0.035360      0.006763
      3.65259      9.19912     13.86018         0.007716      0.031425     -0.018353
      4.61780      7.90053      4.34818         0.020075      0.003279      0.013564
      4.25961      8.49336     11.33067         0.335606      0.157827     -0.316930
      2.24916      9.12422      4.50229        -0.028670      0.026232      0.013177
      1.79669      8.42921     12.17304        -0.052641      0.020296     -0.031521
      2.67365      5.63953      8.39714         0.062609      0.021742     -0.081089
      0.25361      6.27231      7.66067        -0.017928      0.061437     -0.086638
      9.01727      5.26128     15.88921        -0.011438     -0.133009      0.264670
      5.41072      9.63904      2.44869         0.008608     -0.012263     -0.000266
      5.58200      0.79556     10.34351         0.091171     -0.039738      0.230040
      7.93904      1.91280      6.00913        -0.028449      0.032432      0.023534
      7.63415      1.95245     13.02577         0.028863     -0.002552      0.009700
      6.31234      2.32119      2.53686        -0.014840      0.020072     -0.002817
      6.39338      3.17739      9.61049         0.082930     -0.058603      0.176474
      8.53974      4.34863      6.64330        -0.012651     -0.095406     -0.049935
      8.96535      4.17396     13.73044        -0.042962     -0.016384     -0.060980
      9.47558      3.22251      4.35528         0.059471     -0.028647     -0.015310
      9.19630      3.19497     11.41241         1.094434     -0.319570     -1.755990
      6.95325      3.96298      4.55802        -0.050579      0.014607     -0.000285
      6.85452      4.24756     12.05453         0.007030      0.015842      0.007465
      7.36775      0.96360      8.43014        -0.083281      0.024811      0.064846
      6.50798      0.95080     15.25053         0.035546      0.026671      0.047961
      4.92637      1.82554      7.91693         0.064705      0.014276      0.070473
      3.84278      1.46525     15.51957        -0.042593     -0.039940      0.035007
      5.37401      4.77851      2.47698        -0.005121     -0.000353     -0.022363
      5.70209      5.65574     10.26315        -0.175488      0.053035     -0.337203
      8.02405      6.79255      5.89061        -0.032980      0.045512     -0.010928
      8.11650      6.99692     13.72606        -0.019775      0.008515     -0.079972
      6.35244      7.18407      2.51896         0.011411      0.013807      0.001562
      6.29235      8.10836      9.62738        -0.001824      0.111051     -0.069030
      8.64195      9.21814      6.59683         0.008913     -0.034398      0.004079
      8.63604      9.52951     13.90514        -0.006991      0.019875      0.018552
      9.57290      8.14634      4.28435         0.067693     -0.025695     -0.000288
      9.10077      8.08767     11.38626        -0.797660      0.307789      1.757917
      7.05564      8.87635      4.48975        -0.065475      0.043896     -0.017475
      6.73188      8.83825     12.16489         0.011243     -0.004074      0.002641
      7.53745      6.07474      8.42896        -0.015696     -0.010646     -0.019633
      6.54045      5.60550     15.35171        -0.038241      0.424279     -1.202333
      5.04257      6.65376      7.83014        -0.002357      0.020329     -0.059733
      3.95123      5.88915     15.85817         0.178777      0.786399      1.787078
      5.54788      3.30345     16.28592        -0.650281     -0.904158     -0.387980
      5.28110      2.62586     13.68029         0.024279      0.094890     -0.080272
      8.07931      7.59299     16.36784        -0.003930     -0.001648      0.019565
      1.17742      3.56703     15.77078        -0.018910     -0.010482      0.008118
      1.61358      6.29759     14.66342        -0.128067      0.077302     -0.111509
      6.68733      4.76551     17.78362        -0.745000     -1.204491      3.193213
      4.27210      6.23119     18.34816        -1.282888      0.378932     -2.374996
      0.97890      1.10553      2.51757         0.003065     -0.016392     -0.009886
      1.91994      2.91559      1.70414         0.008107     -0.015202      0.000473
      0.90863      5.97807      2.57133         0.010020      0.008686     -0.006834
      2.02044      7.69333      1.66475         0.001396     -0.014582      0.011069
      5.74587      0.83143      2.53578         0.003129     -0.015220     -0.024985
      6.68857      2.58671      1.68167         0.000371     -0.011503      0.007452
      5.74850      5.70069      2.54215         0.013209      0.017164     -0.007370
      6.74205      7.43679      1.66582         0.004104     -0.018165      0.009300
      5.98703      2.22448     13.12834         0.051752     -0.027657     -0.033216
      0.79655      0.14397     14.50312         0.015829     -0.003864     -0.001443
      7.48405      8.35593     16.27657        -0.011518     -0.002634      0.036458
      1.44344      2.62501     15.80545         0.028220     -0.006645      0.006033
      1.15477      5.97518     15.45893         0.001897     -0.012266      0.071764
      7.51391      5.04983     18.02717         3.221869      1.452923      0.914831
      4.92152      5.83798     18.93888         0.292389      0.207215      0.411039
      3.41694      6.80063     17.12271         3.148781     -3.068565     -0.029129
 -----------------------------------------------------------------------------------
    total drift:                                0.054118      0.034693      0.015921


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -840.9014955600 eV

  energy  without entropy=     -840.9150431526  energy(sigma->0) =     -840.90601142
 


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




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



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        0.631   0.985   0.502   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.607   0.930   0.474   2.011
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.982   0.495   2.109
   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        0.626   0.994   0.523   2.142
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.559   2.228
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.620   0.949   0.474   2.043
   25        0.629   0.982   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.600   0.895   0.436   1.931
   29        0.624   0.957   0.475   2.056
   30        0.628   0.983   0.501   2.113
   31        0.626   0.958   0.494   2.078
   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   4.227
   35        1.236   2.980   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   2.998   0.006   4.241
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   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   2.991   0.006   4.234
   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   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.003   0.005   4.241
   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        1.240   2.955   0.006   4.202
   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        1.243   2.990   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        1.242   2.998   0.007   4.246
   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   2.953   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.243   2.972   0.008   4.222
   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   0.004   4.205
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.203
   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   3.001   0.007   4.249
   93        1.231   3.007   0.005   4.242
   94        1.257   2.830   0.005   4.091
   95        1.234   3.016   0.005   4.255
   96        1.245   2.985   0.011   4.241
   97        1.243   2.956   0.011   4.210
   98        1.246   2.956   0.011   4.214
   99        1.244   2.962   0.011   4.216
  100        1.234   3.077   0.011   4.322
  101        1.236   2.852   0.007   4.095
  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   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.169   0.008   0.001   0.178
  116        0.153   0.006   0.000   0.160
  117        0.066   0.001   0.000   0.066
--------------------------------------------------
tot         108.08  239.29   16.15  363.53
 

 total amount of memory used by VASP MPI-rank0   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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):     1072.338
                            User time (sec):      878.715
                          System time (sec):      193.623
                         Elapsed time (sec):     1072.612
  
                   Maximum memory used (kb):      944032.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       316945
                          Major page faults:            0
                 Voluntary context switches:        22645