./iterations/neb0_image05_iter43_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  10:00:23
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  78 1.63  35 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.347  0.536-  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  0.332  0.590  0.617-  39 1.61  99 1.64  94 1.64  51 1.64
  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  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.123  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.58  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  0.815  0.657  0.652-  92 1.62  97 1.65  82 1.66  62 1.69
  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 1.72
  29  0.964  0.387  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.540  0.222  0.650-  95 1.61  78 1.62  96 1.65  76 1.68
  31  0.568  0.515  0.707-  95 1.65 100 1.67  92 1.68  94 1.75 101 2.09
  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  0.302  0.187  0.553-   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  0.358  0.436  0.595-  10 1.61   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 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.67
  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  0.381  0.689  0.564-  14 1.62  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  0.945  0.591-   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  0.185  0.863  0.520-  14 1.63  12 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  0.922  0.538  0.679-  29 1.66  24 1.69
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  17 1.64  21 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  0.921  0.429  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 1.58   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.666  0.105  0.652-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.148  0.662-  30 1.62   3 1.63
  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  0.834  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  0.884  0.979  0.594-  17 1.66  28 1.72
  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  0.666  0.584  0.655-  24 1.62  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.423  0.593  0.677-  10 1.64  31 1.75
  95  0.549  0.350  0.693-  30 1.61  31 1.65
  96  0.541  0.270  0.583- 110 0.98  30 1.65
  97  0.830  0.780  0.699- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.177  0.647  0.630- 114 0.98  10 1.64
 100  0.667  0.507  0.765- 115 0.96  31 1.67
 101  0.443  0.593  0.771- 116 1.02 117 1.05  31 2.09
 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  0.227  0.560-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.148  0.270  0.674-  98 0.98
 114  0.120  0.613  0.661-  99 0.98
 115  0.762  0.530  0.762- 100 0.96
 116  0.500  0.630  0.804- 101 1.02
 117  0.410  0.651  0.736- 101 1.05
 
  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
     0.302993990  0.088201160  0.608983690
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343259640  0.346706870  0.536395010
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.332112600  0.590114340  0.617479420
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343889570  0.839270030  0.539229290
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.811886590  0.123120660  0.617181490
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835759200  0.353417110  0.536075670
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.815362250  0.656893120  0.651622020
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838745400  0.856178140  0.544988180
     0.964361110  0.387020880  0.650860880
     0.539508170  0.221593120  0.650248500
     0.567930950  0.515181860  0.706754080
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302025010  0.187162820  0.552537550
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.357526110  0.435653810  0.594855930
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.196059220  0.406848130  0.513578600
     0.264636230  0.071637870  0.356300840
     0.151162220  0.071642220  0.636884340
     0.011309780  0.146078830  0.336132900
     0.895920260  0.231389760  0.658491150
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.381479560  0.689153560  0.564467490
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374551950  0.944732270  0.591480160
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.185073610  0.863002850  0.519509680
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.921995700  0.537651850  0.679158950
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783829380  0.200692550  0.556144750
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920755870  0.429226900  0.585895140
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703782780  0.436358000  0.514358770
     0.756106810  0.098888730  0.359836870
     0.666464540  0.105086200  0.652176680
     0.505562790  0.187344010  0.337930610
     0.392755310  0.148125870  0.662334190
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834479080  0.718180230  0.585786700
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.884192770  0.979272890  0.594151830
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.691108390  0.906923670  0.519194200
     0.773522520  0.623413830  0.359786520
     0.666018710  0.584449760  0.655124270
     0.517488120  0.682834440  0.334225970
     0.422988250  0.593264830  0.676522500
     0.549100660  0.349972790  0.693213040
     0.540889410  0.270497700  0.582632950
     0.830422800  0.780087620  0.699400270
     0.120871960  0.366266370  0.672995670
     0.177276550  0.647336130  0.630147150
     0.666716820  0.506886900  0.764929450
     0.443154540  0.593286550  0.771416510
     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
     0.614299630  0.226822580  0.560298200
     0.080882360  0.014783210  0.619006110
     0.768837480  0.858063600  0.694909010
     0.148405460  0.269645720  0.674402270
     0.119524760  0.613262730  0.661121210
     0.762379060  0.530204660  0.762061780
     0.500032440  0.630177940  0.804393280
     0.410321020  0.650703680  0.736092170

  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
   0.30299399  0.08820116  0.60898369
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34325964  0.34670687  0.53639501
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33211260  0.59011434  0.61747942
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34388957  0.83927003  0.53922929
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81188659  0.12312066  0.61718149
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83575920  0.35341711  0.53607567
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81536225  0.65689312  0.65162202
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83874540  0.85617814  0.54498818
   0.96436111  0.38702088  0.65086088
   0.53950817  0.22159312  0.65024850
   0.56793095  0.51518186  0.70675408
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30202501  0.18716282  0.55253755
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35752611  0.43565381  0.59485593
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19605922  0.40684813  0.51357860
   0.26463623  0.07163787  0.35630084
   0.15116222  0.07164222  0.63688434
   0.01130978  0.14607883  0.33613290
   0.89592026  0.23138976  0.65849115
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38147956  0.68915356  0.56446749
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37455195  0.94473227  0.59148016
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18507361  0.86300285  0.51950968
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92199570  0.53765185  0.67915895
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78382938  0.20069255  0.55614475
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92075587  0.42922690  0.58589514
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70378278  0.43635800  0.51435877
   0.75610681  0.09888873  0.35983687
   0.66646454  0.10508620  0.65217668
   0.50556279  0.18734401  0.33793061
   0.39275531  0.14812587  0.66233419
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83447908  0.71818023  0.58578670
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88419277  0.97927289  0.59415183
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69110839  0.90692367  0.51919420
   0.77352252  0.62341383  0.35978652
   0.66601871  0.58444976  0.65512427
   0.51748812  0.68283444  0.33422597
   0.42298825  0.59326483  0.67652250
   0.54910066  0.34997279  0.69321304
   0.54088941  0.27049770  0.58263295
   0.83042280  0.78008762  0.69940027
   0.12087196  0.36626637  0.67299567
   0.17727655  0.64733613  0.63014715
   0.66671682  0.50688690  0.76492945
   0.44315454  0.59328655  0.77141651
   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
   0.61429963  0.22682258  0.56029820
   0.08088236  0.01478321  0.61900611
   0.76883748  0.85806360  0.69490901
   0.14840546  0.26964572  0.67440227
   0.11952476  0.61326273  0.66112121
   0.76237906  0.53020466  0.76206178
   0.50003244  0.63017794  0.80439328
   0.41032102  0.65070368  0.73609217
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95247040  0.85946033 14.26707501
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34483178  3.37842269 12.56649065
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.23621145  5.75026297 14.46611026
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.35097001  8.17811574 12.63289125
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.91128274  1.19972711 14.45913045
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14390509  3.44380941 12.55900925
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.94515068  6.40097677 15.26599217
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17300358  8.34287377 12.76780868
   9.39704325  3.77125530 15.24816042
   5.25714025  2.15927427 15.23381378
   5.53410091  5.02009690 16.55760842
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94302835  1.82377441 12.94467291
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.48384882  4.24515013 13.93609437
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.91046378  3.96445837 12.03195510
   2.57870011  0.69806233  8.34730206
   1.47297304  0.69810472 14.92072251
   0.11020612  1.42343886  7.87481402
   8.73013371  2.25473587 15.42691995
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.71725891  6.71533282 13.22416373
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64975406  9.20577355 13.85700791
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.80341648  8.40937593 12.17090654
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.98422114  5.23905167 15.91111855
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63788430  1.95561243 13.02918124
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97213984  4.18252427 13.72616385
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85788462  4.25201199 12.05023267
   7.36774671  0.96360343  8.43014304
   6.49424375  1.02399356 15.27898656
   4.92636561  1.82553998  7.91693019
   3.82713342  1.44338588 15.51695346
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.13143119  6.99817798 13.72362336
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.61585729  9.54234841 13.91959894
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73438131  8.83735446 12.16351558
   7.53745096  6.07474385  8.42896346
   6.48989944  5.69506549 15.34804176
   5.04256984  6.65375729  7.83013907
   4.12173286  5.78096235 15.84935264
   5.35061254  3.41024686 16.24037327
   5.27059950  2.63581615 13.64973831
   8.09190550  7.60142340 16.38532572
   1.17781506  3.56901671 15.76672720
   1.72743943  6.30785040 14.76288578
   6.49670204  4.93926816 17.92052238
   4.31823965  5.78117399 18.07249914
   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
   5.98593217  2.21023180 13.12648693
   0.78814360  0.14405233 14.50187706
   7.49179843  8.36124630 16.28010592
   1.44611029  2.62751418 15.79968057
   1.16468751  5.97582829 15.48853615
   7.42886552  5.16648387 17.85333952
   4.87247611  6.14065550 18.84506836
   3.99829932  6.34066488 17.24493181
 


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


 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   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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) : 0.4240601E+04  (-0.2386113E+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  =     46161.86775679
  -Hartree energ DENC   =    -76270.00138990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.31320324
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00409262
  eigenvalues    EBANDS =     -1924.64290385
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4240.60067530 eV

  energy without entropy =     4240.59658267  energy(sigma->0) =     4240.59931109


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




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



 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.4664017E+04  (-0.4568254E+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  =     46161.86775679
  -Hartree energ DENC   =    -76270.00138990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.31320324
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01462073
  eigenvalues    EBANDS =     -6588.67056864
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -423.41646138 eV

  energy without entropy =     -423.43108212  energy(sigma->0) =     -423.42133496


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5183819E+03  (-0.5160725E+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  =     46161.86775679
  -Hartree energ DENC   =    -76270.00138990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.31320324
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01212370
  eigenvalues    EBANDS =     -7107.05000475
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.79839452 eV

  energy without entropy =     -941.81051823  energy(sigma->0) =     -941.80243576


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1248709E+02  (-0.1243956E+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  =     46161.86775679
  -Hartree energ DENC   =    -76270.00138990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.31320324
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01209021
  eigenvalues    EBANDS =     -7119.53706326
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.28548653 eV

  energy without entropy =     -954.29757674  energy(sigma->0) =     -954.28951660


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4118445E+00  (-0.4112735E+00)
 number of electron     560.0000105 magnetization 
 augmentation part       51.8924057 magnetization 

 Broyden mixing:
  rms(total) = 0.81150E+01    rms(broyden)= 0.81094E+01
  rms(prec ) = 0.84270E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -76270.00138990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.31320324
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01207143
  eigenvalues    EBANDS =     -7119.94888903
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.69733107 eV

  energy without entropy =     -954.70940250  energy(sigma->0) =     -954.70135488


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080184E+03  (-0.4697727E+02)
 number of electron     560.0000091 magnetization 
 augmentation part       42.2592780 magnetization 

 Broyden mixing:
  rms(total) = 0.37506E+01    rms(broyden)= 0.37483E+01
  rms(prec ) = 0.37838E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1347
  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -77585.72367382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.05562820
  PAW double counting   =     45855.15203502   -45458.50492499
  entropy T*S    EENTRO =         0.01196092
  eigenvalues    EBANDS =     -5756.25492584
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.67897273 eV

  energy without entropy =     -846.69093365  energy(sigma->0) =     -846.68295970


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4875095E+00  (-0.1459148E+01)
 number of electron     560.0000090 magnetization 
 augmentation part       41.5698301 magnetization 

 Broyden mixing:
  rms(total) = 0.14556E+01    rms(broyden)= 0.14554E+01
  rms(prec ) = 0.14843E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  1.2771  1.2771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -77805.07399172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.17573346
  PAW double counting   =     65425.91762734   -65028.96015109
  entropy T*S    EENTRO =         0.01256484
  eigenvalues    EBANDS =     -5547.84817386
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.19146325 eV

  energy without entropy =     -846.20402809  energy(sigma->0) =     -846.19565153


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3700485E+00  (-0.9821836E-01)
 number of electron     560.0000091 magnetization 
 augmentation part       41.7843767 magnetization 

 Broyden mixing:
  rms(total) = 0.59516E+00    rms(broyden)= 0.59515E+00
  rms(prec ) = 0.61369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5593
  1.0859  1.0859  2.5059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -77912.58839960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.09105074
  PAW double counting   =     75344.06310718   -74947.15108082
  entropy T*S    EENTRO =         0.02233611
  eigenvalues    EBANDS =     -5443.84335610
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82141471 eV

  energy without entropy =     -845.84375082  energy(sigma->0) =     -845.82886008


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.9842357E-01  (-0.4360829E-01)
 number of electron     560.0000092 magnetization 
 augmentation part       41.7083304 magnetization 

 Broyden mixing:
  rms(total) = 0.10260E+00    rms(broyden)= 0.10235E+00
  rms(prec ) = 0.12070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4516
  2.5072  1.2591  1.0200  1.0200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78053.06124983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02496362
  PAW double counting   =     83212.72193695   -82816.37068469
  entropy T*S    EENTRO =         0.07174578
  eigenvalues    EBANDS =     -5308.69463076
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.72299114 eV

  energy without entropy =     -845.79473692  energy(sigma->0) =     -845.74690640


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.3524397E-02  (-0.9740112E-02)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6742251 magnetization 

 Broyden mixing:
  rms(total) = 0.15052E+00    rms(broyden)= 0.14975E+00
  rms(prec ) = 0.17081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2557
  2.5059  1.4553  1.0323  1.0323  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78079.46112912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44559549
  PAW double counting   =     82807.35227226   -82410.96579469
  entropy T*S    EENTRO =         0.11614686
  eigenvalues    EBANDS =     -5282.79148532
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71946674 eV

  energy without entropy =     -845.83561360  energy(sigma->0) =     -845.75818236


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




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



 eigenvalue-minimisations  :  3435
 total energy-change (2. order) : 0.3056950E-01  (-0.4742218E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6745730 magnetization 

 Broyden mixing:
  rms(total) = 0.10750E+00    rms(broyden)= 0.10715E+00
  rms(prec ) = 0.11907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  2.5250  1.5230  1.0316  1.0316  0.3331  0.3331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78084.72385164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54889905
  PAW double counting   =     82662.80710745   -82266.38806559
  entropy T*S    EENTRO =         0.12348432
  eigenvalues    EBANDS =     -5277.64139861
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68889725 eV

  energy without entropy =     -845.81238156  energy(sigma->0) =     -845.73005869


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




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



 eigenvalue-minimisations  :  3309
 total energy-change (2. order) : 0.4059282E-02  (-0.5776708E-02)
 number of electron     560.0000088 magnetization 
 augmentation part       41.6738243 magnetization 

 Broyden mixing:
  rms(total) = 0.76291E-01    rms(broyden)= 0.75992E-01
  rms(prec ) = 0.93317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1103
  2.5485  1.7542  1.0302  1.0302  0.5667  0.5667  0.2760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78092.94554822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63558360
  PAW double counting   =     82607.04789320   -82210.60534263
  entropy T*S    EENTRO =         0.12393985
  eigenvalues    EBANDS =     -5269.52629153
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68483797 eV

  energy without entropy =     -845.80877781  energy(sigma->0) =     -845.72615125


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.1092418E-01  (-0.2401815E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6769797 magnetization 

 Broyden mixing:
  rms(total) = 0.45302E-01    rms(broyden)= 0.44968E-01
  rms(prec ) = 0.56021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0557
  2.5570  1.7899  1.0236  1.0236  0.7136  0.7136  0.3122  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78105.54649208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74176608
  PAW double counting   =     82458.48354108   -82061.98429770
  entropy T*S    EENTRO =         0.12604871
  eigenvalues    EBANDS =     -5257.07940766
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67391378 eV

  energy without entropy =     -845.79996249  energy(sigma->0) =     -845.71593002


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) : 0.2520739E-02  (-0.1508722E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6805031 magnetization 

 Broyden mixing:
  rms(total) = 0.25591E-01    rms(broyden)= 0.25363E-01
  rms(prec ) = 0.38947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1077
  2.6432  2.3355  1.0761  1.0761  0.8997  0.6551  0.6551  0.3364  0.2918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78113.10708157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78162123
  PAW double counting   =     82396.43290617   -81999.90875104
  entropy T*S    EENTRO =         0.12945248
  eigenvalues    EBANDS =     -5249.58446810
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67139305 eV

  energy without entropy =     -845.80084553  energy(sigma->0) =     -845.71454387


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




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



 eigenvalue-minimisations  :  3498
 total energy-change (2. order) : 0.2329479E-02  (-0.1388086E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6831980 magnetization 

 Broyden mixing:
  rms(total) = 0.43340E-01    rms(broyden)= 0.42982E-01
  rms(prec ) = 0.54960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0873
  2.5330  2.4034  1.0609  1.0609  1.0543  1.0543  0.5631  0.5631  0.2992  0.2811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78131.87442320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88826602
  PAW double counting   =     82234.72250307   -81838.13878651
  entropy T*S    EENTRO =         0.13749398
  eigenvalues    EBANDS =     -5230.98904471
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.66906357 eV

  energy without entropy =     -845.80655755  energy(sigma->0) =     -845.71489489


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.1803983E-02  (-0.1100180E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6808409 magnetization 

 Broyden mixing:
  rms(total) = 0.15576E-01    rms(broyden)= 0.15145E-01
  rms(prec ) = 0.22869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1239
  2.7265  2.5246  1.2372  1.2372  1.0894  1.0894  0.7249  0.5775  0.5775  0.3002
  0.2782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78136.88216098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91526405
  PAW double counting   =     82230.73852794   -81834.15696268
  entropy T*S    EENTRO =         0.13616684
  eigenvalues    EBANDS =     -5226.00302253
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.66725958 eV

  energy without entropy =     -845.80342642  energy(sigma->0) =     -845.71264853


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




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



 eigenvalue-minimisations  :  2994
 total energy-change (2. order) :-0.2041032E-02  (-0.4544404E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6812356 magnetization 

 Broyden mixing:
  rms(total) = 0.19426E-01    rms(broyden)= 0.19300E-01
  rms(prec ) = 0.25209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1440
  2.5445  2.5445  2.0520  1.3034  1.0629  1.0629  0.7444  0.7444  0.5471  0.5471
  0.2967  0.2786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78148.78765312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96263930
  PAW double counting   =     82224.70081688   -81828.10178441
  entropy T*S    EENTRO =         0.13967892
  eigenvalues    EBANDS =     -5214.16792596
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.66930061 eV

  energy without entropy =     -845.80897954  energy(sigma->0) =     -845.71586026


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2377598E-02  (-0.4152024E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6806030 magnetization 

 Broyden mixing:
  rms(total) = 0.12721E-01    rms(broyden)= 0.12486E-01
  rms(prec ) = 0.16615E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1758
  3.2342  2.6160  2.1974  1.0481  1.0481  1.0449  1.0449  0.8388  0.5754  0.5754
  0.4881  0.2971  0.2775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78156.20990684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98289546
  PAW double counting   =     82256.20967223   -81859.61203415
  entropy T*S    EENTRO =         0.13968758
  eigenvalues    EBANDS =     -5206.76692028
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67167821 eV

  energy without entropy =     -845.81136579  energy(sigma->0) =     -845.71824074


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2776266E-02  (-0.1173149E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6808748 magnetization 

 Broyden mixing:
  rms(total) = 0.11518E-01    rms(broyden)= 0.11510E-01
  rms(prec ) = 0.13769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2012
  3.5978  2.6476  2.0622  1.1959  1.1959  1.0339  1.0339  1.0402  0.5647  0.5647
  0.6528  0.6528  0.2971  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78163.29829918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00340402
  PAW double counting   =     82261.36235480   -81864.76020599
  entropy T*S    EENTRO =         0.14113574
  eigenvalues    EBANDS =     -5199.70777165
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67445448 eV

  energy without entropy =     -845.81559022  energy(sigma->0) =     -845.72149973


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2404827E-02  (-0.1137183E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6803099 magnetization 

 Broyden mixing:
  rms(total) = 0.67522E-02    rms(broyden)= 0.66758E-02
  rms(prec ) = 0.82869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2395
  4.2334  2.6775  2.2425  1.4968  1.0316  1.0316  1.0876  1.0876  0.7148  0.7148
  0.5709  0.5709  0.5577  0.2971  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78167.30981604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01172656
  PAW double counting   =     82263.40374112   -81866.80382777
  entropy T*S    EENTRO =         0.14190745
  eigenvalues    EBANDS =     -5195.70551841
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67685931 eV

  energy without entropy =     -845.81876676  energy(sigma->0) =     -845.72416179


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1541063E-02  (-0.3559365E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6802108 magnetization 

 Broyden mixing:
  rms(total) = 0.60397E-02    rms(broyden)= 0.60072E-02
  rms(prec ) = 0.72814E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2574
  4.6777  2.6912  2.3623  1.2440  1.2440  0.9289  0.9289  1.0685  0.9937  0.8471
  0.8471  0.5680  0.5680  0.5734  0.2971  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78169.91652516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01498610
  PAW double counting   =     82275.63593809   -81879.03732476
  entropy T*S    EENTRO =         0.14211128
  eigenvalues    EBANDS =     -5193.10251371
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67840037 eV

  energy without entropy =     -845.82051165  energy(sigma->0) =     -845.72577080


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.7704448E-03  (-0.1238978E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6800731 magnetization 

 Broyden mixing:
  rms(total) = 0.33990E-02    rms(broyden)= 0.33936E-02
  rms(prec ) = 0.42228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3009
  5.1973  2.6924  2.4308  1.5764  1.5764  0.9531  0.9531  1.0369  1.0369  0.8207
  0.8207  0.7284  0.5696  0.5696  0.5787  0.2971  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78171.16709289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01606678
  PAW double counting   =     82281.20359047   -81884.60579075
  entropy T*S    EENTRO =         0.14205245
  eigenvalues    EBANDS =     -5191.85292465
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.67917081 eV

  energy without entropy =     -845.82122327  energy(sigma->0) =     -845.72652163


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




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



 eigenvalue-minimisations  :  2643
 total energy-change (2. order) :-0.8378016E-03  (-0.3835513E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6802030 magnetization 

 Broyden mixing:
  rms(total) = 0.20000E-02    rms(broyden)= 0.19958E-02
  rms(prec ) = 0.25287E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
  6.1034  2.8808  2.5099  1.6474  1.6474  1.0985  1.0985  0.9569  0.9569  0.8796
  0.8796  0.7939  0.7939  0.5684  0.5684  0.5803  0.2971  0.2778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78172.31268825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01574472
  PAW double counting   =     82284.60651776   -81888.00947092
  entropy T*S    EENTRO =         0.14196800
  eigenvalues    EBANDS =     -5190.70700769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68000862 eV

  energy without entropy =     -845.82197661  energy(sigma->0) =     -845.72733128


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




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



 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.4688470E-03  (-0.3207059E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6800823 magnetization 

 Broyden mixing:
  rms(total) = 0.86997E-03    rms(broyden)= 0.85301E-03
  rms(prec ) = 0.10975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  6.5530  2.9082  2.4534  1.9738  1.9738  1.1431  1.1431  0.9526  0.9526  0.9775
  0.8581  0.8581  0.5685  0.5685  0.7328  0.7328  0.5724  0.2778  0.2971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.03145785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01678283
  PAW double counting   =     82287.69015884   -81891.09424347
  entropy T*S    EENTRO =         0.14182157
  eigenvalues    EBANDS =     -5189.98846716
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68047746 eV

  energy without entropy =     -845.82229903  energy(sigma->0) =     -845.72775132


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2034295E-03  (-0.1641971E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6799503 magnetization 

 Broyden mixing:
  rms(total) = 0.10524E-02    rms(broyden)= 0.10447E-02
  rms(prec ) = 0.12353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4026
  6.9726  2.9367  2.4223  2.1909  2.1909  0.9941  0.9941  1.1779  1.0372  1.0372
  1.0092  0.8137  0.8137  0.5681  0.5681  0.2778  0.2971  0.6465  0.5880  0.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.29402165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01802624
  PAW double counting   =     82286.61699029   -81890.02128877
  entropy T*S    EENTRO =         0.14175384
  eigenvalues    EBANDS =     -5189.72706861
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68068089 eV

  energy without entropy =     -845.82243473  energy(sigma->0) =     -845.72793217


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1059927E-03  (-0.7320783E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6799476 magnetization 

 Broyden mixing:
  rms(total) = 0.53582E-03    rms(broyden)= 0.53295E-03
  rms(prec ) = 0.62029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4228
  7.3267  3.3352  2.5460  2.0740  2.0740  1.1171  1.1171  1.1144  1.1144  1.0383
  1.0383  0.8366  0.8366  0.2778  0.2971  0.5685  0.5685  0.7794  0.6347  0.6347
  0.5496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.41782213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01798738
  PAW double counting   =     82285.76475206   -81889.16892472
  entropy T*S    EENTRO =         0.14175529
  eigenvalues    EBANDS =     -5189.60346254
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68078688 eV

  energy without entropy =     -845.82254217  energy(sigma->0) =     -845.72803865


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4990023E-04  (-0.4222140E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6799760 magnetization 

 Broyden mixing:
  rms(total) = 0.56674E-03    rms(broyden)= 0.56505E-03
  rms(prec ) = 0.67279E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
  7.6884  3.7297  2.7087  2.3826  2.0146  1.5595  1.5595  0.9854  0.9854  1.0753
  1.0753  0.8365  0.8365  0.8111  0.8111  0.5683  0.5683  0.2778  0.2971  0.6656
  0.5917  0.5379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.40846626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01710717
  PAW double counting   =     82286.06021503   -81889.46446379
  entropy T*S    EENTRO =         0.14166758
  eigenvalues    EBANDS =     -5189.61182431
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68083678 eV

  energy without entropy =     -845.82250437  energy(sigma->0) =     -845.72805931


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.3623827E-04  (-0.4630305E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6800289 magnetization 

 Broyden mixing:
  rms(total) = 0.20879E-03    rms(broyden)= 0.20324E-03
  rms(prec ) = 0.23319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4647
  7.8097  3.9674  2.7184  2.4842  1.8294  1.8294  1.3715  0.9865  0.9865  1.0599
  1.0599  0.9034  0.9034  0.8117  0.8117  0.2778  0.2971  0.5683  0.5683  0.6509
  0.6509  0.5953  0.5464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.42227268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01716976
  PAW double counting   =     82284.62684736   -81888.03072905
  entropy T*S    EENTRO =         0.14167196
  eigenvalues    EBANDS =     -5189.59848815
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68087302 eV

  energy without entropy =     -845.82254498  energy(sigma->0) =     -845.72809701


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.5698515E-05  (-0.1624779E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6800289 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46161.86775679
  -Hartree energ DENC   =    -78173.41614824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01726380
  PAW double counting   =     82284.55930770   -81887.96320438
  entropy T*S    EENTRO =         0.14165014
  eigenvalues    EBANDS =     -5189.60467551
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.68087872 eV

  energy without entropy =     -845.82252887  energy(sigma->0) =     -845.72809544


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




 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 -90.0817       2 -90.0887       3 -90.0683       4 -89.8693       5 -89.9037
       6 -90.0655       7 -90.2112       8 -89.9849       9 -90.0286      10 -89.8547
      11 -89.8697      12 -90.2344      13 -90.0629      14 -90.1169      15 -90.2185
      16 -90.0457      17 -91.0275      18 -89.8731      19 -90.1831      20 -90.0280
      21 -90.2839      22 -89.9981      23 -89.9505      24 -90.4469      25 -89.8746
      26 -90.3605      27 -90.0383      28 -91.0590      29 -90.6325      30 -90.4450
      31 -90.6145      32 -75.4208      33 -76.1053      34 -75.9558      35 -75.9944
      36 -76.4175      37 -75.9132      38 -75.9441      39 -75.6353      40 -75.9395
      41 -76.0784      42 -75.9605      43 -75.6478      44 -75.9556      45 -76.2260
      46 -75.9280      47 -76.6063      48 -75.4004      49 -75.8518      50 -75.9045
      51 -75.8925      52 -76.4058      53 -76.0031      54 -75.9679      55 -76.0933
      56 -75.9450      57 -76.1216      58 -75.9560      59 -76.1652      60 -75.8893
      61 -75.8443      62 -76.4052      63 -75.4096      64 -76.2841      65 -75.9120
      66 -76.7614      67 -76.4500      68 -76.1982      69 -75.8984      70 -76.4207
      71 -75.9551      72 -76.1783      73 -75.9496      74 -76.3499      75 -76.0057
      76 -76.5844      77 -76.0528      78 -76.2044      79 -75.4046      80 -75.8730
      81 -75.8821      82 -76.3667      83 -76.4557      84 -75.9961      85 -75.9383
      86 -76.7809      87 -75.9624      88 -76.3372      89 -75.9602      90 -76.2821
      91 -75.9149      92 -75.7813      93 -75.9391      94 -75.8850      95 -76.1408
      96 -76.3239      97 -76.1660      98 -76.2193      99 -75.7691     100 -75.7979
     101 -76.8596     102 -38.9026     103 -40.6487     104 -38.9142     105 -40.6319
     106 -38.8856     107 -40.6756     108 -38.9014     109 -40.6842     110 -40.2744
     111 -40.2450     112 -40.4530     113 -40.1043     114 -39.8722     115 -40.1696
     116 -40.2458     117 -39.6292
 
 
 
 E-fermi :  -2.2522     XC(G=0):  -6.1303     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2566      2.00000
      2     -21.7124      2.00000
      3     -21.6619      2.00000
      4     -21.6289      2.00000
      5     -21.4983      2.00000
      6     -21.4660      2.00000
      7     -21.3828      2.00000
      8     -21.3370      2.00000
      9     -21.2975      2.00000
     10     -21.2649      2.00000
     11     -21.2497      2.00000
     12     -21.2174      2.00000
     13     -21.2048      2.00000
     14     -21.1301      2.00000
     15     -21.0581      2.00000
     16     -20.9750      2.00000
     17     -20.9213      2.00000
     18     -20.9038      2.00000
     19     -20.8700      2.00000
     20     -20.7936      2.00000
     21     -20.7361      2.00000
     22     -20.7232      2.00000
     23     -20.7011      2.00000
     24     -20.7000      2.00000
     25     -20.5967      2.00000
     26     -20.5340      2.00000
     27     -20.4703      2.00000
     28     -20.4250      2.00000
     29     -20.3781      2.00000
     30     -20.3426      2.00000
     31     -20.3048      2.00000
     32     -20.2577      2.00000
     33     -20.2376      2.00000
     34     -20.2330      2.00000
     35     -20.2054      2.00000
     36     -20.1266      2.00000
     37     -20.1051      2.00000
     38     -20.0666      2.00000
     39     -20.0398      2.00000
     40     -20.0157      2.00000
     41     -20.0067      2.00000
     42     -19.9578      2.00000
     43     -19.9284      2.00000
     44     -19.8831      2.00000
     45     -19.8671      2.00000
     46     -19.8075      2.00000
     47     -19.7923      2.00000
     48     -19.7849      2.00000
     49     -19.7400      2.00000
     50     -19.7235      2.00000
     51     -19.7039      2.00000
     52     -19.6891      2.00000
     53     -19.6777      2.00000
     54     -19.6478      2.00000
     55     -19.6435      2.00000
     56     -19.6273      2.00000
     57     -19.6216      2.00000
     58     -19.6063      2.00000
     59     -19.5898      2.00000
     60     -19.5833      2.00000
     61     -19.5731      2.00000
     62     -19.5688      2.00000
     63     -19.5583      2.00000
     64     -19.5423      2.00000
     65     -19.5321      2.00000
     66     -19.5159      2.00000
     67     -19.5042      2.00000
     68     -19.4927      2.00000
     69     -19.4203      2.00000
     70     -19.2034      2.00000
     71     -11.5207      2.00000
     72     -11.1157      2.00000
     73     -11.0005      2.00000
     74     -10.9031      2.00000
     75     -10.7302      2.00000
     76     -10.7166      2.00000
     77     -10.6991      2.00000
     78     -10.6564      2.00000
     79     -10.6285      2.00000
     80     -10.5818      2.00000
     81     -10.3479      2.00000
     82     -10.1538      2.00000
     83      -9.9175      2.00000
     84      -9.9007      2.00000
     85      -9.8388      2.00000
     86      -9.7696      2.00000
     87      -9.7620      2.00000
     88      -9.7174      2.00000
     89      -9.6544      2.00000
     90      -9.6150      2.00000
     91      -9.5157      2.00000
     92      -9.4892      2.00000
     93      -9.2971      2.00000
     94      -8.9686      2.00000
     95      -8.8893      2.00000
     96      -8.8505      2.00000
     97      -8.7533      2.00000
     98      -8.7384      2.00000
     99      -8.6833      2.00000
    100      -8.6297      2.00000
    101      -8.5476      2.00000
    102      -8.5127      2.00000
    103      -8.4681      2.00000
    104      -8.3474      2.00000
    105      -8.3373      2.00000
    106      -8.2751      2.00000
    107      -8.2035      2.00000
    108      -8.1046      2.00000
    109      -8.0183      2.00000
    110      -7.9804      2.00000
    111      -7.9666      2.00000
    112      -7.9499      2.00000
    113      -7.9310      2.00000
    114      -7.9001      2.00000
    115      -7.8304      2.00000
    116      -7.8188      2.00000
    117      -7.7935      2.00000
    118      -7.7693      2.00000
    119      -7.7490      2.00000
    120      -7.7300      2.00000
    121      -7.7156      2.00000
    122      -7.6727      2.00000
    123      -7.6377      2.00000
    124      -7.6156      2.00000
    125      -7.5793      2.00000
    126      -7.5464      2.00000
    127      -7.5125      2.00000
    128      -7.4914      2.00000
    129      -7.4718      2.00000
    130      -7.4254      2.00000
    131      -7.3761      2.00000
    132      -7.3379      2.00000
    133      -7.3039      2.00000
    134      -7.2946      2.00000
    135      -7.2672      2.00000
    136      -7.1952      2.00000
    137      -7.1396      2.00000
    138      -7.0705      2.00000
    139      -6.9756      2.00000
    140      -6.9076      2.00000
    141      -6.7635      2.00000
    142      -6.4281      2.00000
    143      -6.0691      2.00000
    144      -5.8296      2.00000
    145      -5.6891      2.00000
    146      -5.6828      2.00000
    147      -5.6274      2.00000
    148      -5.6104      2.00000
    149      -5.5191      2.00000
    150      -5.4904      2.00000
    151      -5.4421      2.00000
    152      -5.4030      2.00000
    153      -5.3581      2.00000
    154      -5.3194      2.00000
    155      -5.2982      2.00000
    156      -5.2905      2.00000
    157      -5.2790      2.00000
    158      -5.2622      2.00000
    159      -5.2350      2.00000
    160      -5.2024      2.00000
    161      -5.1986      2.00000
    162      -5.1868      2.00000
    163      -5.1426      2.00000
    164      -5.1059      2.00000
    165      -5.0797      2.00000
    166      -5.0649      2.00000
    167      -5.0308      2.00000
    168      -5.0038      2.00000
    169      -4.9305      2.00000
    170      -4.9160      2.00000
    171      -4.8908      2.00000
    172      -4.8624      2.00000
    173      -4.8412      2.00000
    174      -4.8297      2.00000
    175      -4.8093      2.00000
    176      -4.7859      2.00000
    177      -4.7834      2.00000
    178      -4.7248      2.00000
    179      -4.6985      2.00000
    180      -4.6832      2.00000
    181      -4.6611      2.00000
    182      -4.6434      2.00000
    183      -4.6227      2.00000
    184      -4.6104      2.00000
    185      -4.5679      2.00000
    186      -4.5476      2.00000
    187      -4.5301      2.00000
    188      -4.5116      2.00000
    189      -4.5054      2.00000
    190      -4.4848      2.00000
    191      -4.4459      2.00000
    192      -4.4322      2.00000
    193      -4.4135      2.00000
    194      -4.3937      2.00000
    195      -4.3791      2.00000
    196      -4.3596      2.00000
    197      -4.3544      2.00000
    198      -4.3248      2.00000
    199      -4.2822      2.00000
    200      -4.2571      2.00000
    201      -4.2326      2.00000
    202      -4.2249      2.00000
    203      -4.1850      2.00000
    204      -4.1536      2.00000
    205      -4.1309      2.00000
    206      -4.1165      2.00000
    207      -4.1018      2.00000
    208      -4.0785      2.00000
    209      -4.0612      2.00000
    210      -4.0595      2.00000
    211      -4.0267      2.00000
    212      -3.9976      2.00000
    213      -3.9869      2.00000
    214      -3.9210      2.00000
    215      -3.8837      2.00000
    216      -3.8622      2.00000
    217      -3.8486      2.00000
    218      -3.8315      2.00000
    219      -3.8226      2.00000
    220      -3.7738      2.00000
    221      -3.7594      2.00000
    222      -3.7450      2.00000
    223      -3.7349      2.00000
    224      -3.7118      2.00000
    225      -3.6655      2.00000
    226      -3.6268      2.00000
    227      -3.6121      2.00000
    228      -3.5979      2.00000
    229      -3.5823      2.00000
    230      -3.5695      2.00000
    231      -3.5541      2.00000
    232      -3.5390      2.00000
    233      -3.5271      2.00000
    234      -3.5067      2.00000
    235      -3.4913      2.00000
    236      -3.4470      2.00000
    237      -3.4291      2.00000
    238      -3.3812      2.00000
    239      -3.3702      2.00000
    240      -3.3572      2.00000
    241      -3.3330      2.00000
    242      -3.3217      2.00000
    243      -3.3043      2.00000
    244      -3.2702      2.00000
    245      -3.2428      2.00000
    246      -3.2114      2.00000
    247      -3.1936      2.00000
    248      -3.1680      2.00000
    249      -3.1311      2.00000
    250      -3.1247      2.00000
    251      -3.1085      2.00000
    252      -3.0861      2.00000
    253      -3.0722      2.00000
    254      -3.0686      2.00000
    255      -3.0327      2.00000
    256      -2.9949      2.00000
    257      -2.9546      2.00001
    258      -2.9495      2.00001
    259      -2.9205      2.00002
    260      -2.9199      2.00002
    261      -2.9010      2.00004
    262      -2.8890      2.00006
    263      -2.8571      2.00016
    264      -2.8484      2.00021
    265      -2.8216      2.00043
    266      -2.8200      2.00045
    267      -2.7496      2.00245
    268      -2.7038      2.00637
    269      -2.6788      2.01017
    270      -2.6338      2.02128
    271      -2.6157      2.02755
    272      -2.5544      2.05430
    273      -2.5048      2.07049
    274      -2.4925      2.07074
    275      -2.4575      2.05535
    276      -2.4486      2.04633
    277      -2.4079      1.96862
    278      -2.3958      1.93203
    279      -2.3492      1.72370
    280      -2.3442      1.69467
    281       2.6308     -0.00000
    282       3.1502      0.00000
    283       3.5817      0.00000
    284       3.9438      0.00000
    285       4.4052      0.00000
    286       4.4337      0.00000
    287       4.4880      0.00000
    288       4.5733      0.00000
    289       4.6369      0.00000
    290       4.8034      0.00000
    291       4.9630      0.00000
    292       5.0126      0.00000
    293       5.1422      0.00000
    294       5.2099      0.00000
    295       5.3233      0.00000
    296       5.3563      0.00000
    297       5.4087      0.00000
    298       5.4722      0.00000
    299       5.5422      0.00000
    300       5.5550      0.00000
    301       5.5664      0.00000
    302       5.6563      0.00000
    303       5.7753      0.00000
    304       5.8349      0.00000
    305       5.8686      0.00000
    306       5.8799      0.00000
    307       5.9727      0.00000
    308       6.0058      0.00000
    309       6.0813      0.00000
    310       6.1422      0.00000
    311       6.2558      0.00000
    312       6.2710      0.00000
    313       6.3254      0.00000
    314       6.3754      0.00000
    315       6.4013      0.00000
    316       6.4666      0.00000
    317       6.4870      0.00000
    318       6.5044      0.00000
    319       6.5369      0.00000
    320       6.5574      0.00000
    321       6.6109      0.00000
    322       6.6352      0.00000
    323       6.6564      0.00000
    324       6.6707      0.00000
    325       6.6842      0.00000
    326       6.7392      0.00000
    327       6.8090      0.00000
    328       6.8216      0.00000
    329       6.8248      0.00000
    330       6.8879      0.00000
    331       6.9021      0.00000
    332       6.9479      0.00000
    333       6.9646      0.00000
    334       6.9994      0.00000
    335       7.0412      0.00000
    336       7.0661      0.00000
    337       7.0743      0.00000
    338       7.1009      0.00000
    339       7.1178      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2384      2.00000
      2     -21.7752      2.00000
      3     -21.6437      2.00000
      4     -21.5775      2.00000
      5     -21.5024      2.00000
      6     -21.4241      2.00000
      7     -21.4058      2.00000
      8     -21.3940      2.00000
      9     -21.3161      2.00000
     10     -21.2386      2.00000
     11     -21.2081      2.00000
     12     -21.1827      2.00000
     13     -21.1730      2.00000
     14     -21.1307      2.00000
     15     -21.1064      2.00000
     16     -21.0836      2.00000
     17     -21.0273      2.00000
     18     -20.9824      2.00000
     19     -20.8754      2.00000
     20     -20.7602      2.00000
     21     -20.7245      2.00000
     22     -20.6906      2.00000
     23     -20.6586      2.00000
     24     -20.6114      2.00000
     25     -20.5304      2.00000
     26     -20.4759      2.00000
     27     -20.4600      2.00000
     28     -20.4400      2.00000
     29     -20.4015      2.00000
     30     -20.3943      2.00000
     31     -20.3351      2.00000
     32     -20.2773      2.00000
     33     -20.2433      2.00000
     34     -20.1715      2.00000
     35     -20.1361      2.00000
     36     -20.1258      2.00000
     37     -20.1036      2.00000
     38     -20.0567      2.00000
     39     -20.0526      2.00000
     40     -20.0254      2.00000
     41     -19.9791      2.00000
     42     -19.9468      2.00000
     43     -19.8905      2.00000
     44     -19.8636      2.00000
     45     -19.8568      2.00000
     46     -19.8251      2.00000
     47     -19.8093      2.00000
     48     -19.7772      2.00000
     49     -19.7595      2.00000
     50     -19.7391      2.00000
     51     -19.7024      2.00000
     52     -19.6947      2.00000
     53     -19.6841      2.00000
     54     -19.6688      2.00000
     55     -19.6469      2.00000
     56     -19.6309      2.00000
     57     -19.6260      2.00000
     58     -19.6077      2.00000
     59     -19.6067      2.00000
     60     -19.5952      2.00000
     61     -19.5826      2.00000
     62     -19.5769      2.00000
     63     -19.5663      2.00000
     64     -19.5554      2.00000
     65     -19.5336      2.00000
     66     -19.5241      2.00000
     67     -19.4971      2.00000
     68     -19.4937      2.00000
     69     -19.4241      2.00000
     70     -19.2100      2.00000
     71     -11.3009      2.00000
     72     -11.1963      2.00000
     73     -11.0261      2.00000
     74     -10.9381      2.00000
     75     -10.8473      2.00000
     76     -10.7887      2.00000
     77     -10.5349      2.00000
     78     -10.4764      2.00000
     79     -10.4712      2.00000
     80     -10.4457      2.00000
     81     -10.3976      2.00000
     82     -10.3334      2.00000
     83     -10.2986      2.00000
     84     -10.1819      2.00000
     85     -10.0906      2.00000
     86      -9.8223      2.00000
     87      -9.7650      2.00000
     88      -9.6842      2.00000
     89      -9.5488      2.00000
     90      -9.3739      2.00000
     91      -9.1292      2.00000
     92      -9.1018      2.00000
     93      -9.0815      2.00000
     94      -9.0544      2.00000
     95      -8.9819      2.00000
     96      -8.9675      2.00000
     97      -8.9009      2.00000
     98      -8.8808      2.00000
     99      -8.7790      2.00000
    100      -8.6920      2.00000
    101      -8.6615      2.00000
    102      -8.5216      2.00000
    103      -8.4251      2.00000
    104      -8.3702      2.00000
    105      -8.3355      2.00000
    106      -8.2881      2.00000
    107      -8.1872      2.00000
    108      -8.0630      2.00000
    109      -8.0499      2.00000
    110      -7.9660      2.00000
    111      -7.9624      2.00000
    112      -7.9551      2.00000
    113      -7.9097      2.00000
    114      -7.8658      2.00000
    115      -7.8199      2.00000
    116      -7.8093      2.00000
    117      -7.7843      2.00000
    118      -7.7705      2.00000
    119      -7.7628      2.00000
    120      -7.7267      2.00000
    121      -7.7105      2.00000
    122      -7.6460      2.00000
    123      -7.6076      2.00000
    124      -7.5842      2.00000
    125      -7.5377      2.00000
    126      -7.5283      2.00000
    127      -7.5255      2.00000
    128      -7.4903      2.00000
    129      -7.4616      2.00000
    130      -7.4375      2.00000
    131      -7.3704      2.00000
    132      -7.3642      2.00000
    133      -7.3384      2.00000
    134      -7.3070      2.00000
    135      -7.2874      2.00000
    136      -7.2534      2.00000
    137      -7.1997      2.00000
    138      -7.0534      2.00000
    139      -6.9613      2.00000
    140      -6.8901      2.00000
    141      -6.7431      2.00000
    142      -6.4709      2.00000
    143      -5.9792      2.00000
    144      -5.8573      2.00000
    145      -5.7036      2.00000
    146      -5.6612      2.00000
    147      -5.6437      2.00000
    148      -5.6051      2.00000
    149      -5.5720      2.00000
    150      -5.4828      2.00000
    151      -5.4259      2.00000
    152      -5.4096      2.00000
    153      -5.3796      2.00000
    154      -5.3329      2.00000
    155      -5.3184      2.00000
    156      -5.3146      2.00000
    157      -5.2371      2.00000
    158      -5.1975      2.00000
    159      -5.1798      2.00000
    160      -5.1744      2.00000
    161      -5.1503      2.00000
    162      -5.1166      2.00000
    163      -5.1003      2.00000
    164      -5.0710      2.00000
    165      -5.0518      2.00000
    166      -5.0402      2.00000
    167      -5.0208      2.00000
    168      -5.0075      2.00000
    169      -4.9773      2.00000
    170      -4.9503      2.00000
    171      -4.9259      2.00000
    172      -4.9074      2.00000
    173      -4.8775      2.00000
    174      -4.8677      2.00000
    175      -4.8365      2.00000
    176      -4.8205      2.00000
    177      -4.7837      2.00000
    178      -4.7656      2.00000
    179      -4.7494      2.00000
    180      -4.7258      2.00000
    181      -4.6744      2.00000
    182      -4.6581      2.00000
    183      -4.6349      2.00000
    184      -4.5818      2.00000
    185      -4.5706      2.00000
    186      -4.5618      2.00000
    187      -4.5290      2.00000
    188      -4.5201      2.00000
    189      -4.4932      2.00000
    190      -4.4740      2.00000
    191      -4.4465      2.00000
    192      -4.4290      2.00000
    193      -4.4057      2.00000
    194      -4.3925      2.00000
    195      -4.3719      2.00000
    196      -4.3356      2.00000
    197      -4.3182      2.00000
    198      -4.2700      2.00000
    199      -4.2550      2.00000
    200      -4.2444      2.00000
    201      -4.2211      2.00000
    202      -4.1883      2.00000
    203      -4.1652      2.00000
    204      -4.1302      2.00000
    205      -4.1081      2.00000
    206      -4.0903      2.00000
    207      -4.0684      2.00000
    208      -4.0549      2.00000
    209      -4.0425      2.00000
    210      -4.0157      2.00000
    211      -3.9924      2.00000
    212      -3.9775      2.00000
    213      -3.9464      2.00000
    214      -3.9456      2.00000
    215      -3.9140      2.00000
    216      -3.9042      2.00000
    217      -3.8867      2.00000
    218      -3.8630      2.00000
    219      -3.8150      2.00000
    220      -3.7968      2.00000
    221      -3.7590      2.00000
    222      -3.7497      2.00000
    223      -3.7281      2.00000
    224      -3.7084      2.00000
    225      -3.6913      2.00000
    226      -3.6888      2.00000
    227      -3.6597      2.00000
    228      -3.6518      2.00000
    229      -3.6239      2.00000
    230      -3.5859      2.00000
    231      -3.5788      2.00000
    232      -3.5439      2.00000
    233      -3.5260      2.00000
    234      -3.5155      2.00000
    235      -3.4863      2.00000
    236      -3.4699      2.00000
    237      -3.4416      2.00000
    238      -3.4168      2.00000
    239      -3.3999      2.00000
    240      -3.3830      2.00000
    241      -3.3575      2.00000
    242      -3.3330      2.00000
    243      -3.2816      2.00000
    244      -3.2311      2.00000
    245      -3.1987      2.00000
    246      -3.1906      2.00000
    247      -3.1793      2.00000
    248      -3.1603      2.00000
    249      -3.1439      2.00000
    250      -3.1265      2.00000
    251      -3.1148      2.00000
    252      -3.0816      2.00000
    253      -3.0489      2.00000
    254      -3.0165      2.00000
    255      -3.0020      2.00000
    256      -2.9896      2.00000
    257      -2.9791      2.00000
    258      -2.9413      2.00001
    259      -2.9264      2.00002
    260      -2.8973      2.00005
    261      -2.8874      2.00007
    262      -2.8789      2.00009
    263      -2.8596      2.00015
    264      -2.8336      2.00031
    265      -2.8082      2.00061
    266      -2.7811      2.00119
    267      -2.7696      2.00156
    268      -2.6924      2.00792
    269      -2.6827      2.00947
    270      -2.6552      2.01523
    271      -2.5719      2.04628
    272      -2.5535      2.05471
    273      -2.5290      2.06470
    274      -2.4912      2.07063
    275      -2.4805      2.06853
    276      -2.4560      2.05394
    277      -2.4382      2.03244
    278      -2.4064      1.96439
    279      -2.3943      1.92681
    280      -2.3476      1.71433
    281       2.9089     -0.00000
    282       3.4873      0.00000
    283       3.6534      0.00000
    284       3.6769      0.00000
    285       4.0445      0.00000
    286       4.2221      0.00000
    287       4.4377      0.00000
    288       4.6861      0.00000
    289       4.7489      0.00000
    290       4.7565      0.00000
    291       4.8224      0.00000
    292       4.8800      0.00000
    293       5.0157      0.00000
    294       5.0312      0.00000
    295       5.1358      0.00000
    296       5.2907      0.00000
    297       5.4200      0.00000
    298       5.5775      0.00000
    299       5.6363      0.00000
    300       5.6645      0.00000
    301       5.7500      0.00000
    302       5.8076      0.00000
    303       5.8185      0.00000
    304       5.8414      0.00000
    305       5.9013      0.00000
    306       5.9665      0.00000
    307       6.0646      0.00000
    308       6.0923      0.00000
    309       6.1361      0.00000
    310       6.1611      0.00000
    311       6.1926      0.00000
    312       6.2332      0.00000
    313       6.2723      0.00000
    314       6.2855      0.00000
    315       6.3516      0.00000
    316       6.4738      0.00000
    317       6.4930      0.00000
    318       6.5247      0.00000
    319       6.5416      0.00000
    320       6.5487      0.00000
    321       6.6277      0.00000
    322       6.6720      0.00000
    323       6.6932      0.00000
    324       6.7398      0.00000
    325       6.7741      0.00000
    326       6.8176      0.00000
    327       6.8448      0.00000
    328       6.8584      0.00000
    329       6.8709      0.00000
    330       6.9071      0.00000
    331       6.9159      0.00000
    332       6.9590      0.00000
    333       6.9675      0.00000
    334       6.9852      0.00000
    335       7.0179      0.00000
    336       7.0393      0.00000
    337       7.0754      0.00000
    338       7.1126      0.00000
    339       7.1324      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2458      2.00000
      2     -21.6958      2.00000
      3     -21.6881      2.00000
      4     -21.5641      2.00000
      5     -21.5323      2.00000
      6     -21.4432      2.00000
      7     -21.4283      2.00000
      8     -21.4054      2.00000
      9     -21.2693      2.00000
     10     -21.2179      2.00000
     11     -21.1998      2.00000
     12     -21.1713      2.00000
     13     -21.1682      2.00000
     14     -21.1600      2.00000
     15     -21.0896      2.00000
     16     -21.0854      2.00000
     17     -21.0650      2.00000
     18     -21.0169      2.00000
     19     -20.8419      2.00000
     20     -20.8033      2.00000
     21     -20.7466      2.00000
     22     -20.7013      2.00000
     23     -20.6270      2.00000
     24     -20.5685      2.00000
     25     -20.5155      2.00000
     26     -20.4802      2.00000
     27     -20.4534      2.00000
     28     -20.4342      2.00000
     29     -20.3883      2.00000
     30     -20.3756      2.00000
     31     -20.3577      2.00000
     32     -20.2938      2.00000
     33     -20.2288      2.00000
     34     -20.2056      2.00000
     35     -20.1468      2.00000
     36     -20.1439      2.00000
     37     -20.1188      2.00000
     38     -20.0707      2.00000
     39     -20.0283      2.00000
     40     -20.0019      2.00000
     41     -19.9781      2.00000
     42     -19.9427      2.00000
     43     -19.8991      2.00000
     44     -19.8639      2.00000
     45     -19.8363      2.00000
     46     -19.8184      2.00000
     47     -19.7955      2.00000
     48     -19.7661      2.00000
     49     -19.7390      2.00000
     50     -19.7251      2.00000
     51     -19.7069      2.00000
     52     -19.6810      2.00000
     53     -19.6739      2.00000
     54     -19.6707      2.00000
     55     -19.6579      2.00000
     56     -19.6319      2.00000
     57     -19.6234      2.00000
     58     -19.6124      2.00000
     59     -19.6044      2.00000
     60     -19.5929      2.00000
     61     -19.5807      2.00000
     62     -19.5660      2.00000
     63     -19.5629      2.00000
     64     -19.5555      2.00000
     65     -19.5542      2.00000
     66     -19.5436      2.00000
     67     -19.5397      2.00000
     68     -19.5223      2.00000
     69     -19.4081      2.00000
     70     -19.2036      2.00000
     71     -11.3387      2.00000
     72     -11.2463      2.00000
     73     -11.0503      2.00000
     74     -10.9153      2.00000
     75     -10.7854      2.00000
     76     -10.7262      2.00000
     77     -10.5933      2.00000
     78     -10.4951      2.00000
     79     -10.4376      2.00000
     80     -10.3723      2.00000
     81     -10.3317      2.00000
     82     -10.3194      2.00000
     83     -10.3133      2.00000
     84     -10.2820      2.00000
     85     -10.0059      2.00000
     86      -9.8640      2.00000
     87      -9.8458      2.00000
     88      -9.6902      2.00000
     89      -9.6240      2.00000
     90      -9.2385      2.00000
     91      -9.1351      2.00000
     92      -9.1235      2.00000
     93      -9.0696      2.00000
     94      -9.0122      2.00000
     95      -8.9925      2.00000
     96      -8.9438      2.00000
     97      -8.9303      2.00000
     98      -8.9109      2.00000
     99      -8.7253      2.00000
    100      -8.6586      2.00000
    101      -8.4790      2.00000
    102      -8.4399      2.00000
    103      -8.3856      2.00000
    104      -8.3679      2.00000
    105      -8.3446      2.00000
    106      -8.2780      2.00000
    107      -8.2766      2.00000
    108      -8.2339      2.00000
    109      -8.1849      2.00000
    110      -8.1427      2.00000
    111      -8.0080      2.00000
    112      -7.9598      2.00000
    113      -7.9429      2.00000
    114      -7.8836      2.00000
    115      -7.8502      2.00000
    116      -7.7848      2.00000
    117      -7.7801      2.00000
    118      -7.7526      2.00000
    119      -7.7236      2.00000
    120      -7.6910      2.00000
    121      -7.6477      2.00000
    122      -7.6279      2.00000
    123      -7.6084      2.00000
    124      -7.5849      2.00000
    125      -7.5481      2.00000
    126      -7.5270      2.00000
    127      -7.5032      2.00000
    128      -7.4956      2.00000
    129      -7.4716      2.00000
    130      -7.4243      2.00000
    131      -7.4051      2.00000
    132      -7.3747      2.00000
    133      -7.3524      2.00000
    134      -7.3432      2.00000
    135      -7.2442      2.00000
    136      -7.2222      2.00000
    137      -7.2066      2.00000
    138      -7.0140      2.00000
    139      -6.9897      2.00000
    140      -6.9207      2.00000
    141      -6.7902      2.00000
    142      -6.4225      2.00000
    143      -6.0207      2.00000
    144      -5.8498      2.00000
    145      -5.6978      2.00000
    146      -5.6636      2.00000
    147      -5.5314      2.00000
    148      -5.4598      2.00000
    149      -5.4556      2.00000
    150      -5.4380      2.00000
    151      -5.4167      2.00000
    152      -5.4003      2.00000
    153      -5.3817      2.00000
    154      -5.3704      2.00000
    155      -5.3397      2.00000
    156      -5.3008      2.00000
    157      -5.2991      2.00000
    158      -5.2686      2.00000
    159      -5.2467      2.00000
    160      -5.2387      2.00000
    161      -5.1753      2.00000
    162      -5.1642      2.00000
    163      -5.1122      2.00000
    164      -5.0609      2.00000
    165      -5.0466      2.00000
    166      -5.0041      2.00000
    167      -4.9871      2.00000
    168      -4.9648      2.00000
    169      -4.9488      2.00000
    170      -4.9286      2.00000
    171      -4.9051      2.00000
    172      -4.8955      2.00000
    173      -4.8781      2.00000
    174      -4.8560      2.00000
    175      -4.8247      2.00000
    176      -4.7807      2.00000
    177      -4.7708      2.00000
    178      -4.7390      2.00000
    179      -4.7270      2.00000
    180      -4.6872      2.00000
    181      -4.6734      2.00000
    182      -4.6423      2.00000
    183      -4.6335      2.00000
    184      -4.6260      2.00000
    185      -4.5986      2.00000
    186      -4.5873      2.00000
    187      -4.5587      2.00000
    188      -4.5399      2.00000
    189      -4.5206      2.00000
    190      -4.4898      2.00000
    191      -4.4655      2.00000
    192      -4.4363      2.00000
    193      -4.4134      2.00000
    194      -4.3983      2.00000
    195      -4.3795      2.00000
    196      -4.3587      2.00000
    197      -4.3422      2.00000
    198      -4.3115      2.00000
    199      -4.2800      2.00000
    200      -4.2713      2.00000
    201      -4.2114      2.00000
    202      -4.1958      2.00000
    203      -4.1575      2.00000
    204      -4.1307      2.00000
    205      -4.1046      2.00000
    206      -4.0721      2.00000
    207      -4.0635      2.00000
    208      -4.0451      2.00000
    209      -4.0335      2.00000
    210      -4.0243      2.00000
    211      -3.9774      2.00000
    212      -3.9695      2.00000
    213      -3.9600      2.00000
    214      -3.9271      2.00000
    215      -3.8980      2.00000
    216      -3.8912      2.00000
    217      -3.8733      2.00000
    218      -3.8553      2.00000
    219      -3.8256      2.00000
    220      -3.8236      2.00000
    221      -3.7776      2.00000
    222      -3.7674      2.00000
    223      -3.7644      2.00000
    224      -3.7306      2.00000
    225      -3.7147      2.00000
    226      -3.6814      2.00000
    227      -3.6437      2.00000
    228      -3.6258      2.00000
    229      -3.6013      2.00000
    230      -3.5714      2.00000
    231      -3.5447      2.00000
    232      -3.5418      2.00000
    233      -3.5194      2.00000
    234      -3.4904      2.00000
    235      -3.4791      2.00000
    236      -3.4411      2.00000
    237      -3.4151      2.00000
    238      -3.4079      2.00000
    239      -3.3842      2.00000
    240      -3.3431      2.00000
    241      -3.3197      2.00000
    242      -3.2953      2.00000
    243      -3.2535      2.00000
    244      -3.2496      2.00000
    245      -3.2236      2.00000
    246      -3.1883      2.00000
    247      -3.1646      2.00000
    248      -3.1488      2.00000
    249      -3.1440      2.00000
    250      -3.1284      2.00000
    251      -3.1121      2.00000
    252      -3.1024      2.00000
    253      -3.0771      2.00000
    254      -3.0516      2.00000
    255      -3.0239      2.00000
    256      -3.0143      2.00000
    257      -2.9918      2.00000
    258      -2.9588      2.00001
    259      -2.9529      2.00001
    260      -2.9297      2.00002
    261      -2.9097      2.00003
    262      -2.8698      2.00011
    263      -2.8460      2.00022
    264      -2.8242      2.00040
    265      -2.8083      2.00060
    266      -2.7830      2.00113
    267      -2.7681      2.00161
    268      -2.7148      2.00513
    269      -2.6946      2.00760
    270      -2.6870      2.00876
    271      -2.5708      2.04679
    272      -2.5532      2.05486
    273      -2.5468      2.05766
    274      -2.5146      2.06883
    275      -2.4657      2.06160
    276      -2.4502      2.04815
    277      -2.4070      1.96625
    278      -2.3870      1.90088
    279      -2.3787      1.86810
    280      -2.3719      1.83848
    281       3.1420      0.00000
    282       3.2518      0.00000
    283       3.6246      0.00000
    284       3.6369      0.00000
    285       3.9910      0.00000
    286       4.2350      0.00000
    287       4.3724      0.00000
    288       4.5812      0.00000
    289       4.7124      0.00000
    290       4.7502      0.00000
    291       4.8533      0.00000
    292       4.9846      0.00000
    293       5.0132      0.00000
    294       5.1663      0.00000
    295       5.3040      0.00000
    296       5.3642      0.00000
    297       5.4362      0.00000
    298       5.5253      0.00000
    299       5.6045      0.00000
    300       5.6666      0.00000
    301       5.7274      0.00000
    302       5.7587      0.00000
    303       5.8043      0.00000
    304       5.8256      0.00000
    305       5.9108      0.00000
    306       5.9376      0.00000
    307       5.9851      0.00000
    308       6.0589      0.00000
    309       6.0877      0.00000
    310       6.1362      0.00000
    311       6.1744      0.00000
    312       6.2752      0.00000
    313       6.2788      0.00000
    314       6.3386      0.00000
    315       6.4302      0.00000
    316       6.4650      0.00000
    317       6.4873      0.00000
    318       6.5214      0.00000
    319       6.5335      0.00000
    320       6.5687      0.00000
    321       6.6106      0.00000
    322       6.6331      0.00000
    323       6.6568      0.00000
    324       6.6904      0.00000
    325       6.7456      0.00000
    326       6.7562      0.00000
    327       6.7839      0.00000
    328       6.8605      0.00000
    329       6.8694      0.00000
    330       6.9105      0.00000
    331       6.9203      0.00000
    332       6.9749      0.00000
    333       7.0005      0.00000
    334       7.0287      0.00000
    335       7.0440      0.00000
    336       7.0981      0.00000
    337       7.1077      0.00000
    338       7.1427      0.00000
    339       7.1711      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2287      2.00000
      2     -21.7448      2.00000
      3     -21.6664      2.00000
      4     -21.5365      2.00000
      5     -21.4945      2.00000
      6     -21.4536      2.00000
      7     -21.3786      2.00000
      8     -21.3671      2.00000
      9     -21.3401      2.00000
     10     -21.3304      2.00000
     11     -21.2858      2.00000
     12     -21.2551      2.00000
     13     -21.1661      2.00000
     14     -21.1380      2.00000
     15     -21.0673      2.00000
     16     -21.0350      2.00000
     17     -20.9978      2.00000
     18     -20.9069      2.00000
     19     -20.8819      2.00000
     20     -20.8187      2.00000
     21     -20.7704      2.00000
     22     -20.7386      2.00000
     23     -20.6352      2.00000
     24     -20.5966      2.00000
     25     -20.5506      2.00000
     26     -20.5053      2.00000
     27     -20.4711      2.00000
     28     -20.4205      2.00000
     29     -20.3625      2.00000
     30     -20.3188      2.00000
     31     -20.3062      2.00000
     32     -20.2571      2.00000
     33     -20.2095      2.00000
     34     -20.1858      2.00000
     35     -20.1656      2.00000
     36     -20.1050      2.00000
     37     -20.0510      2.00000
     38     -20.0055      2.00000
     39     -19.9979      2.00000
     40     -19.9681      2.00000
     41     -19.9654      2.00000
     42     -19.9557      2.00000
     43     -19.9465      2.00000
     44     -19.9198      2.00000
     45     -19.8648      2.00000
     46     -19.8355      2.00000
     47     -19.7855      2.00000
     48     -19.7798      2.00000
     49     -19.7639      2.00000
     50     -19.7249      2.00000
     51     -19.7082      2.00000
     52     -19.6998      2.00000
     53     -19.6793      2.00000
     54     -19.6678      2.00000
     55     -19.6542      2.00000
     56     -19.6435      2.00000
     57     -19.6307      2.00000
     58     -19.6090      2.00000
     59     -19.6031      2.00000
     60     -19.6023      2.00000
     61     -19.5876      2.00000
     62     -19.5846      2.00000
     63     -19.5712      2.00000
     64     -19.5618      2.00000
     65     -19.5469      2.00000
     66     -19.5450      2.00000
     67     -19.5417      2.00000
     68     -19.5328      2.00000
     69     -19.4112      2.00000
     70     -19.2094      2.00000
     71     -11.2021      2.00000
     72     -11.0172      2.00000
     73     -10.9562      2.00000
     74     -10.9351      2.00000
     75     -10.8814      2.00000
     76     -10.7558      2.00000
     77     -10.7224      2.00000
     78     -10.6598      2.00000
     79     -10.6285      2.00000
     80     -10.5410      2.00000
     81     -10.4098      2.00000
     82     -10.3226      2.00000
     83     -10.1696      2.00000
     84     -10.1367      2.00000
     85      -9.9981      2.00000
     86      -9.8037      2.00000
     87      -9.7444      2.00000
     88      -9.6266      2.00000
     89      -9.5451      2.00000
     90      -9.3627      2.00000
     91      -9.2825      2.00000
     92      -9.2234      2.00000
     93      -9.0821      2.00000
     94      -9.0571      2.00000
     95      -8.9509      2.00000
     96      -8.9105      2.00000
     97      -8.8079      2.00000
     98      -8.7270      2.00000
     99      -8.6088      2.00000
    100      -8.5974      2.00000
    101      -8.5764      2.00000
    102      -8.5397      2.00000
    103      -8.4067      2.00000
    104      -8.3999      2.00000
    105      -8.3906      2.00000
    106      -8.3645      2.00000
    107      -8.2878      2.00000
    108      -8.2734      2.00000
    109      -8.2456      2.00000
    110      -8.1056      2.00000
    111      -8.0455      2.00000
    112      -7.8913      2.00000
    113      -7.8801      2.00000
    114      -7.8567      2.00000
    115      -7.8467      2.00000
    116      -7.7526      2.00000
    117      -7.7502      2.00000
    118      -7.7296      2.00000
    119      -7.7059      2.00000
    120      -7.6867      2.00000
    121      -7.6585      2.00000
    122      -7.6463      2.00000
    123      -7.6067      2.00000
    124      -7.6015      2.00000
    125      -7.5634      2.00000
    126      -7.5199      2.00000
    127      -7.4998      2.00000
    128      -7.4903      2.00000
    129      -7.4539      2.00000
    130      -7.4447      2.00000
    131      -7.4318      2.00000
    132      -7.3745      2.00000
    133      -7.3662      2.00000
    134      -7.3416      2.00000
    135      -7.2889      2.00000
    136      -7.2551      2.00000
    137      -7.2377      2.00000
    138      -6.9938      2.00000
    139      -6.9407      2.00000
    140      -6.9292      2.00000
    141      -6.7812      2.00000
    142      -6.4698      2.00000
    143      -5.9331      2.00000
    144      -5.8423      2.00000
    145      -5.6973      2.00000
    146      -5.6402      2.00000
    147      -5.5453      2.00000
    148      -5.5162      2.00000
    149      -5.5043      2.00000
    150      -5.4899      2.00000
    151      -5.4497      2.00000
    152      -5.3660      2.00000
    153      -5.3526      2.00000
    154      -5.3241      2.00000
    155      -5.3030      2.00000
    156      -5.2894      2.00000
    157      -5.2736      2.00000
    158      -5.2338      2.00000
    159      -5.2085      2.00000
    160      -5.1963      2.00000
    161      -5.1584      2.00000
    162      -5.1359      2.00000
    163      -5.1140      2.00000
    164      -5.0884      2.00000
    165      -5.0359      2.00000
    166      -5.0288      2.00000
    167      -5.0146      2.00000
    168      -4.9995      2.00000
    169      -4.9783      2.00000
    170      -4.9525      2.00000
    171      -4.9477      2.00000
    172      -4.9166      2.00000
    173      -4.8879      2.00000
    174      -4.8503      2.00000
    175      -4.8023      2.00000
    176      -4.7846      2.00000
    177      -4.7578      2.00000
    178      -4.7524      2.00000
    179      -4.7157      2.00000
    180      -4.7058      2.00000
    181      -4.6949      2.00000
    182      -4.6550      2.00000
    183      -4.6324      2.00000
    184      -4.6192      2.00000
    185      -4.6040      2.00000
    186      -4.5859      2.00000
    187      -4.5766      2.00000
    188      -4.5558      2.00000
    189      -4.5339      2.00000
    190      -4.4931      2.00000
    191      -4.4679      2.00000
    192      -4.4416      2.00000
    193      -4.4130      2.00000
    194      -4.3840      2.00000
    195      -4.3626      2.00000
    196      -4.3276      2.00000
    197      -4.3163      2.00000
    198      -4.2545      2.00000
    199      -4.2451      2.00000
    200      -4.2115      2.00000
    201      -4.1880      2.00000
    202      -4.1613      2.00000
    203      -4.1444      2.00000
    204      -4.1245      2.00000
    205      -4.0863      2.00000
    206      -4.0846      2.00000
    207      -4.0711      2.00000
    208      -4.0519      2.00000
    209      -4.0308      2.00000
    210      -4.0144      2.00000
    211      -3.9857      2.00000
    212      -3.9718      2.00000
    213      -3.9423      2.00000
    214      -3.9209      2.00000
    215      -3.9161      2.00000
    216      -3.9061      2.00000
    217      -3.8681      2.00000
    218      -3.8332      2.00000
    219      -3.8160      2.00000
    220      -3.8018      2.00000
    221      -3.7871      2.00000
    222      -3.7614      2.00000
    223      -3.7454      2.00000
    224      -3.7203      2.00000
    225      -3.7163      2.00000
    226      -3.6943      2.00000
    227      -3.6668      2.00000
    228      -3.6521      2.00000
    229      -3.6425      2.00000
    230      -3.6270      2.00000
    231      -3.5995      2.00000
    232      -3.5744      2.00000
    233      -3.5524      2.00000
    234      -3.5264      2.00000
    235      -3.4958      2.00000
    236      -3.4436      2.00000
    237      -3.4304      2.00000
    238      -3.4147      2.00000
    239      -3.3813      2.00000
    240      -3.3747      2.00000
    241      -3.3331      2.00000
    242      -3.3296      2.00000
    243      -3.2778      2.00000
    244      -3.2420      2.00000
    245      -3.2330      2.00000
    246      -3.2202      2.00000
    247      -3.1707      2.00000
    248      -3.1459      2.00000
    249      -3.1247      2.00000
    250      -3.1069      2.00000
    251      -3.1049      2.00000
    252      -3.0554      2.00000
    253      -3.0260      2.00000
    254      -3.0202      2.00000
    255      -3.0043      2.00000
    256      -2.9750      2.00000
    257      -2.9569      2.00001
    258      -2.9365      2.00001
    259      -2.9332      2.00002
    260      -2.9067      2.00004
    261      -2.8974      2.00005
    262      -2.8654      2.00013
    263      -2.8540      2.00018
    264      -2.8303      2.00034
    265      -2.8157      2.00050
    266      -2.7910      2.00093
    267      -2.7728      2.00145
    268      -2.7344      2.00342
    269      -2.6903      2.00825
    270      -2.6707      2.01172
    271      -2.5882      2.03884
    272      -2.5343      2.06276
    273      -2.5114      2.06950
    274      -2.4922      2.07072
    275      -2.4795      2.06823
    276      -2.4734      2.06582
    277      -2.4439      2.04053
    278      -2.4366      2.03000
    279      -2.4110      1.97691
    280      -2.3850      1.89348
    281       3.3409      0.00000
    282       3.4886      0.00000
    283       3.8412      0.00000
    284       4.0230      0.00000
    285       4.0511      0.00000
    286       4.0588      0.00000
    287       4.0876      0.00000
    288       4.2503      0.00000
    289       4.5382      0.00000
    290       4.6309      0.00000
    291       4.7054      0.00000
    292       4.8000      0.00000
    293       4.9252      0.00000
    294       5.0501      0.00000
    295       5.1409      0.00000
    296       5.2721      0.00000
    297       5.2978      0.00000
    298       5.3935      0.00000
    299       5.4477      0.00000
    300       5.5498      0.00000
    301       5.6351      0.00000
    302       5.7363      0.00000
    303       5.8407      0.00000
    304       5.8652      0.00000
    305       6.0322      0.00000
    306       6.0779      0.00000
    307       6.1170      0.00000
    308       6.2094      0.00000
    309       6.2616      0.00000
    310       6.3065      0.00000
    311       6.3686      0.00000
    312       6.4250      0.00000
    313       6.4416      0.00000
    314       6.4743      0.00000
    315       6.4798      0.00000
    316       6.5014      0.00000
    317       6.5629      0.00000
    318       6.5813      0.00000
    319       6.6137      0.00000
    320       6.6367      0.00000
    321       6.6752      0.00000
    322       6.6907      0.00000
    323       6.7516      0.00000
    324       6.7688      0.00000
    325       6.8268      0.00000
    326       6.8390      0.00000
    327       6.8864      0.00000
    328       6.9001      0.00000
    329       6.9385      0.00000
    330       6.9624      0.00000
    331       6.9680      0.00000
    332       7.0078      0.00000
    333       7.0282      0.00000
    334       7.0496      0.00000
    335       7.0611      0.00000
    336       7.0830      0.00000
    337       7.0975      0.00000
    338       7.1247      0.00000
    339       7.1581      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
 19.183  26.769  -0.002   0.000  -0.001  -0.004   0.000  -0.002
 26.769  37.359  -0.003   0.000  -0.001  -0.005   0.000  -0.003
 -0.002  -0.003   4.279  -0.000   0.000   7.981  -0.000   0.000
  0.000   0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.980
 -0.004  -0.005   7.981  -0.000   0.000  14.893  -0.001   0.000
  0.000   0.000  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.002  -0.003   0.000  -0.000   7.980   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.076   0.200   0.023   0.077  -0.082  -0.010  -0.034
 -7.076   3.880  -0.118  -0.016  -0.044   0.047   0.007   0.020
  0.200  -0.118   5.979   0.059  -0.118  -1.969  -0.015   0.045
  0.023  -0.016   0.059   6.440   0.021  -0.015  -2.147  -0.008
  0.077  -0.044  -0.118   0.021   5.974   0.045  -0.009  -1.964
 -0.082   0.047  -1.969  -0.015   0.045   0.668   0.005  -0.017
 -0.010   0.007  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.045  -0.008  -1.964  -0.017   0.003   0.665


------------------------ 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   57668.21072 57487.72983-68994.26133   -21.09436   360.13184  -101.59763
  Hartree 67724.50074 67285.15553-56836.23239    27.42197   387.61332   -52.31428
  E(xc)   -2610.90720 -2609.42909 -2610.58021     0.75459    -0.16767    -0.39968
  Local  ************************117928.08965    15.01085  -763.92993   122.35742
  n-local  -802.16744  -795.56618  -782.04800   -10.45400    -3.57938     1.11504
  augment   336.17808   331.54982   329.85440    -0.11209     1.40954     1.89505
  Kinetic 10543.90925 10469.55742 10437.63575    -2.90864    20.99305    28.50591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.0592949    -24.5554549    -43.9449408      8.6183192      2.4707613     -0.4381781
  in kB      -11.5665728    -17.6858610    -31.6509761      6.2072723      1.7795452     -0.3155941
  external PRESSURE =     -20.3011366 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
 -----------------------------------------------------------------------------------------------
   0.477E+01 0.111E+02 0.734E+02   -.435E+01 -.103E+02 -.734E+02   -.444E+00 -.734E+00 0.850E-02   0.125E-03 -.189E-03 -.164E-02
   0.235E+01 0.782E+01 0.232E+03   -.250E+01 -.760E+01 -.231E+03   0.799E-01 -.269E+00 -.364E+00   0.345E-03 -.284E-04 -.103E-02
   0.439E+02 0.576E+02 -.455E+03   -.437E+02 -.589E+02 0.455E+03   -.406E+00 0.130E+01 -.430E+00   0.302E-04 -.445E-03 0.174E-03
   0.228E+01 -.914E+01 0.508E+03   -.264E+01 0.118E+02 -.510E+03   0.333E+00 -.270E+01 0.138E+01   -.630E-04 -.138E-03 0.285E-03
   0.182E+02 -.125E+01 -.765E+02   -.155E+02 0.230E+01 0.770E+02   -.293E+01 -.645E+00 -.120E+01   -.600E-03 -.533E-03 -.198E-02
   0.822E+01 0.271E+00 0.375E+03   -.800E+01 -.949E-01 -.376E+03   -.204E+00 -.164E+00 0.200E+00   0.942E-04 -.274E-03 -.386E-03
   -.496E+01 0.592E+01 -.209E+03   -.101E+01 -.298E+01 0.210E+03   0.606E+01 -.282E+01 -.166E+01   0.989E-03 0.361E-03 -.120E-02
   -.759E-01 0.486E-01 0.743E+02   0.219E-01 -.148E+00 -.742E+02   -.142E-01 -.590E-01 0.745E-01   0.188E-03 0.402E-03 -.188E-02
   -.221E+00 0.562E+01 0.228E+03   0.153E+00 -.525E+01 -.228E+03   0.608E-01 -.357E+00 -.297E+00   0.346E-03 0.245E-04 -.103E-02
   0.311E+02 -.677E+02 -.445E+03   -.322E+02 0.664E+02 0.445E+03   0.104E+01 0.141E+01 0.464E+00   -.321E-04 0.872E-05 -.331E-03
   0.310E+01 -.145E+02 0.510E+03   -.333E+01 0.171E+02 -.511E+03   0.241E+00 -.261E+01 0.152E+01   -.250E-03 0.576E-03 -.480E-04
   0.106E+02 0.261E+01 -.104E+03   -.101E+02 -.308E+01 0.103E+03   -.169E+00 0.285E+00 0.914E+00   -.136E-03 0.288E-03 -.149E-02
   0.667E+01 -.220E+01 0.374E+03   -.659E+01 0.217E+01 -.374E+03   -.837E-01 -.203E-01 0.280E+00   0.680E-04 0.337E-03 -.338E-03
   0.545E+01 0.196E+02 -.271E+03   -.465E+01 -.188E+02 0.272E+03   -.740E+00 -.104E+01 -.109E+01   0.212E-03 0.140E-03 -.152E-02
   -.395E+01 -.160E+01 0.814E+02   0.408E+01 0.112E+01 -.820E+02   -.608E-01 0.408E+00 0.271E+00   -.109E-03 -.206E-03 -.146E-02
   -.651E+01 0.639E+01 0.227E+03   0.652E+01 -.608E+01 -.227E+03   0.677E-01 -.313E+00 0.190E+00   -.364E-03 0.476E-04 -.906E-03
   -.447E+02 0.902E+02 -.492E+03   0.419E+02 -.861E+02 0.490E+03   0.290E+01 -.405E+01 0.247E+01   0.780E-04 -.443E-04 -.698E-03
   -.589E+01 -.432E+01 0.511E+03   0.546E+01 0.714E+01 -.513E+03   0.448E+00 -.282E+01 0.151E+01   -.600E-04 -.180E-03 0.787E-03
   0.114E+01 -.166E+02 -.642E+02   -.169E+01 0.178E+02 0.637E+02   0.311E+00 -.376E+00 0.241E+00   0.327E-03 -.217E-03 -.178E-02
   -.127E+01 0.650E+00 0.381E+03   0.132E+01 -.681E+00 -.381E+03   -.170E-01 0.489E-01 -.444E+00   -.147E-04 -.143E-03 -.504E-03
   -.108E+02 -.229E+02 -.229E+03   0.135E+02 0.228E+02 0.227E+03   -.260E+01 0.192E+00 0.161E+01   -.398E-03 -.291E-03 -.102E-02
   -.286E+01 -.854E+01 0.749E+02   0.271E+01 0.755E+01 -.747E+02   0.111E+00 0.907E+00 -.196E+00   -.105E-03 0.238E-03 -.143E-02
   -.916E-01 0.448E+01 0.233E+03   0.429E+00 -.427E+01 -.233E+03   -.299E+00 -.179E+00 0.192E+00   -.178E-03 -.856E-04 -.923E-03
   -.419E+02 -.742E+02 -.468E+03   0.367E+02 0.753E+02 0.472E+03   0.514E+01 -.104E+01 -.412E+01   0.389E-03 0.173E-03 -.480E-03
   -.663E+01 -.675E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.589E+00 -.278E+01 0.153E+01   -.625E-04 0.335E-03 0.657E-03
   -.391E+01 0.338E+01 -.103E+03   0.285E+01 -.491E+01 0.101E+03   0.145E+01 0.855E+00 0.249E+01   0.224E-03 0.252E-03 -.173E-02
   -.267E+01 -.648E+01 0.386E+03   0.247E+01 0.607E+01 -.385E+03   0.212E+00 0.392E+00 -.206E+00   0.828E-04 0.384E-03 -.651E-03
   -.275E+02 0.159E+02 -.282E+03   0.246E+02 -.166E+02 0.281E+03   0.298E+01 0.671E+00 0.104E+01   -.308E-03 0.276E-03 -.114E-02
   -.264E+02 0.218E+02 -.551E+03   0.298E+02 -.214E+02 0.549E+03   -.336E+01 -.248E+00 0.236E+01   -.113E-03 -.236E-03 0.100E-03
   -.133E+02 0.699E+02 -.569E+03   0.104E+02 -.684E+02 0.567E+03   0.302E+01 -.140E+01 0.280E+01   0.306E-03 -.422E-03 -.237E-03
   0.211E+02 -.298E+02 -.565E+03   -.144E+02 0.269E+02 0.561E+03   -.709E+01 0.297E+01 0.284E+01   -.475E-03 -.439E-04 -.280E-03
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.689E+01 0.254E+02   -.181E-03 0.178E-03 0.610E-03
   0.519E+02 -.248E+02 -.116E+03   -.623E+02 0.369E+02 0.129E+03   0.103E+02 -.122E+02 -.127E+02   -.334E-03 -.106E-03 -.244E-02
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.711E+01 -.458E+03   0.240E+02 0.175E+01 -.425E+00   0.504E-03 -.359E-03 -.121E-02
   0.873E+02 0.101E+03 -.341E+03   -.958E+02 -.111E+03 0.323E+03   0.841E+01 0.102E+02 0.184E+02   0.418E-03 -.820E-03 -.167E-02
   -.380E+02 0.795E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.657E+01 0.291E+02 -.147E+02   -.201E-03 -.384E-03 0.115E-02
   -.617E+02 -.287E+02 0.701E+02   0.801E+02 0.382E+02 -.792E+02   -.184E+02 -.968E+01 0.897E+01   0.197E-03 -.859E-03 -.303E-02
   -.857E+02 0.650E+01 0.448E+03   0.107E+03 -.907E+01 -.448E+03   -.211E+02 0.246E+01 -.247E+00   0.259E-03 -.470E-03 -.112E-02
   0.345E+02 -.276E+02 -.613E+03   -.264E+02 0.143E+02 0.629E+03   -.822E+01 0.134E+02 -.168E+02   0.411E-03 0.656E-04 -.469E-03
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.416E+01   -.146E-04 -.118E-03 0.577E-03
   0.627E+02 -.850E+01 -.896E+02   -.765E+02 0.576E+01 0.739E+02   0.133E+02 0.206E+01 0.169E+02   0.126E-02 -.323E-03 -.302E-02
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.170E+01 -.212E+02 -.464E+01   -.452E-04 -.452E-03 -.191E-03
   0.493E+02 -.875E+02 -.324E+03   -.543E+02 0.104E+03 0.341E+03   0.506E+01 -.170E+02 -.165E+02   -.304E-03 -.591E-04 -.177E-02
   -.212E+02 0.977E+02 0.160E+03   0.281E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.900E+01   0.740E-03 0.333E-04 -.245E-02
   0.837E+02 0.909E+02 -.860E+03   -.868E+02 -.746E+02 0.891E+03   0.293E+01 -.163E+02 -.303E+02   -.749E-03 0.157E-04 0.657E-04
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 -----------------------------------------------------------------------------------------------
   -.115E+03 -.868E+02 0.760E+02   -.711E-13 0.199E-12 0.105E-11   0.115E+03 0.869E+02 -.759E+02   0.777E-03 -.181E-02 -.784E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.022071      0.070853     -0.002430
      3.61639      1.20186      7.19583        -0.068844     -0.049150      0.000216
      2.95247      0.85946     14.26708        -0.131684     -0.028306     -0.094460
      0.95336      3.86737      3.50655        -0.032035      0.002148      0.088266
      0.88511      3.71588     10.83686        -0.171343      0.406117     -0.705701
      3.39957      3.60760      5.35624         0.011871      0.011089      0.054230
      3.34483      3.37842     12.56649         0.085750      0.119647     -0.060606
      1.23036      6.14443      8.94875        -0.068725     -0.158141      0.119113
      3.67381      6.07690      7.18436        -0.007114      0.008679      0.113978
      3.23621      5.75026     14.46611         0.004180      0.094145     -0.052408
      1.08088      8.72505      3.43409         0.005178     -0.009316      0.088590
      0.83505      8.52989     10.86021         0.368940     -0.186664     -0.048203
      3.47900      8.48857      5.35309        -0.000276     -0.051356      0.084961
      3.35097      8.17812     12.63289         0.059282     -0.189213      0.019827
      6.06295      1.68164      9.06016         0.069140     -0.070146     -0.253573
      8.44711      0.95776      7.22042         0.085469     -0.005555     -0.040055
      7.91128      1.19973     14.45913         0.005901      0.038294      0.006900
      5.78885      3.58967      3.47989         0.010084      0.009342      0.063356
      5.82152      4.13223     10.79981        -0.242888      0.869780     -0.289283
      8.22723      3.38064      5.37634         0.032537      0.016855      0.089303
      8.14391      3.44381     12.55901         0.095590      0.036611     -0.069472
      6.13485      6.60862      9.02305        -0.035588     -0.084358      0.081460
      8.50944      5.88563      7.14719         0.036849      0.035510      0.084213
      7.94515      6.40098     15.26599        -0.092014      0.034589      0.084901
      5.86005      8.46696      3.45793         0.005875      0.018563      0.085773
      5.72428      9.00627     10.85230         0.387845     -0.678939      0.518934
      8.32562      8.27961      5.30484         0.009023     -0.020136      0.104852
      8.17300      8.34287     12.76781         0.044753     -0.014586     -0.045653
      9.39704      3.77126     15.24816         0.051913      0.112289     -0.101884
      5.25714      2.15927     15.23381         0.046303      0.125868      0.049578
      5.53410      5.02010     16.55761        -0.423259      0.067977     -0.502708
      0.67119      0.16173      2.42132        -0.006531     -0.014100     -0.035773
      0.76780      0.29346     10.27278        -0.103426     -0.018495     -0.009422
      2.91128      2.35946      6.28834         0.000217      0.032602     -0.012204
      2.94303      1.82377     12.94467        -0.072221     -0.107916     -0.155615
      1.47831      2.63152      2.52086         0.013230      0.004604     -0.043541
      1.49556      2.70844      9.72226        -0.028228     -0.129870     -0.039373
      4.04844      4.78404      6.27610         0.014599     -0.107101     -0.060005
      3.48385      4.24515     13.93609        -0.095938      0.145767      0.023363
      4.50654      3.02370      4.31286         0.057860     -0.024526     -0.043416
      4.34341      3.66693     11.26079        -0.482580     -0.687008      1.178621
      2.14386      4.25717      4.55451        -0.072835      0.019672     -0.048995
      1.91046      3.96446     12.03196         0.003950     -0.048060      0.063864
      2.57870      0.69806      8.34730         0.035505     -0.002515     -0.020936
      1.47297      0.69810     14.92072        -0.155106      0.035623      0.113046
      0.11021      1.42344      7.87481        -0.026987      0.021448     -0.020696
      8.73013      2.25474     15.42692         0.011637     -0.062143      0.054041
      0.46855      5.08377      2.57039         0.012844     -0.003493     -0.020834
      0.66453      5.14960     10.10374        -0.268076      0.136627     -0.385529
      2.97805      7.24526      6.28421        -0.020884      0.083998     -0.065357
      3.71726      6.71533     13.22416        -0.013020     -0.071293      0.034291
      1.58928      7.44464      2.49881         0.009222     -0.013411     -0.036690
      1.37728      7.59736      9.65529        -0.045444      0.113283      0.039099
      4.08337      9.68223      6.28579         0.018001     -0.056682     -0.033432
      3.64975      9.20577     13.85701         0.102234     -0.129304     -0.078770
      4.61780      7.90053      4.34818         0.054130      0.008104     -0.038820
      4.25961      8.49336     11.33067         0.240346      0.072737     -0.161508
      2.24916      9.12422      4.50229        -0.066327      0.024854     -0.048906
      1.80342      8.40938     12.17091        -0.036928     -0.009850      0.020637
      2.67365      5.63953      8.39714         0.044627      0.019853     -0.060802
      0.25361      6.27231      7.66067        -0.001497      0.047094     -0.065267
      8.98422      5.23905     15.91112         0.015514      0.113257      0.099807
      5.41072      9.63904      2.44869         0.023607     -0.016054     -0.030584
      5.58200      0.79556     10.34351         0.070435     -0.058759      0.275564
      7.93904      1.91280      6.00913        -0.028022      0.057515     -0.019658
      7.63788      1.95561     13.02918        -0.031943      0.064702     -0.007214
      6.31234      2.32119      2.53686        -0.010873     -0.006471     -0.033853
      6.39338      3.17739      9.61049         0.067378     -0.051874      0.208383
      8.53974      4.34863      6.64330        -0.019598     -0.110428     -0.087977
      8.97214      4.18252     13.72616        -0.001155     -0.052335     -0.002536
      9.47558      3.22251      4.35528         0.090096     -0.019136     -0.076578
      9.19630      3.19497     11.41241         1.099827     -0.314470     -1.710247
      6.95325      3.96298      4.55802        -0.068264      0.017883     -0.049576
      6.85788      4.25201     12.05023         0.001141      0.012626      0.040774
      7.36775      0.96360      8.43014        -0.110446      0.029019      0.084188
      6.49424      1.02399     15.27899        -0.141519      0.018971      0.035941
      4.92637      1.82554      7.91693         0.053670      0.017274      0.071045
      3.82713      1.44339     15.51695         0.063161      0.059888      0.087503
      5.37401      4.77851      2.47698         0.012519      0.009903     -0.047284
      5.70209      5.65574     10.26315        -0.204681      0.033396     -0.309280
      8.02405      6.79255      5.89061        -0.024406      0.078423     -0.065535
      8.13143      6.99818     13.72362         0.077927      0.056129      0.066922
      6.35244      7.18407      2.51896         0.015706      0.002564     -0.034792
      6.29235      8.10836      9.62738        -0.019994      0.134917     -0.032490
      8.64195      9.21814      6.59683         0.000253     -0.062974     -0.050700
      8.61586      9.54235     13.91960        -0.039784     -0.055792      0.045726
      9.57290      8.14634      4.28435         0.097500     -0.007397     -0.073853
      9.10077      8.08767     11.38626        -0.780446      0.382341      1.832460
      7.05564      8.87635      4.48975        -0.085902      0.047627     -0.074079
      6.73438      8.83735     12.16352        -0.059569      0.030777      0.010900
      7.53745      6.07474      8.42896        -0.023086     -0.009484     -0.008409
      6.48990      5.69507     15.34804        -0.017508     -0.197535      0.237531
      5.04257      6.65376      7.83014        -0.018125      0.020938     -0.067642
      4.12173      5.78096     15.84935         0.053261      0.192250     -0.095987
      5.35061      3.41025     16.24037         0.188172     -0.066413      0.079557
      5.27060      2.63582     13.64974         0.007207     -0.120030      0.015390
      8.09191      7.60142     16.38533         0.034769      0.034263     -0.071246
      1.17782      3.56902     15.76673         0.003804      0.010880      0.009378
      1.72744      6.30785     14.76289        -0.013003      0.025415      0.112311
      6.49670      4.93927     17.92052         0.252506      0.116047      0.153474
      4.31824      5.78117     18.07250         0.370544      0.246327      0.546977
      0.97890      1.10553      2.51757        -0.000710     -0.005407      0.006055
      1.91994      2.91559      1.70414         0.006064     -0.011266      0.020227
      0.90863      5.97807      2.57133        -0.002789     -0.011878      0.011270
      2.02044      7.69333      1.66475        -0.000389     -0.010677      0.037401
      5.74587      0.83143      2.53578         0.000749     -0.016325     -0.011670
      6.68857      2.58671      1.68167         0.000095     -0.005172      0.025345
      5.74850      5.70069      2.54215         0.004919     -0.010969      0.008374
      6.74205      7.43679      1.66582         0.007735     -0.014475      0.033623
      5.98593      2.21023     13.12649         0.002468     -0.018038     -0.035835
      0.78814      0.14405     14.50188        -0.065620     -0.046623     -0.043458
      7.49180      8.36125     16.28011         0.102447     -0.047605      0.004886
      1.44611      2.62751     15.79968         0.015085     -0.001355     -0.009272
      1.16469      5.97583     15.48854         0.270275     -0.038826     -0.026411
      7.42887      5.16648     17.85334         0.560936      0.039048     -0.218533
      4.87248      6.14066     18.84507        -0.956783     -0.226154     -1.680869
      3.99830      6.34066     17.24493        -0.088174     -0.051447      1.301470
 -----------------------------------------------------------------------------------
    total drift:                                0.077775      0.077458      0.041302


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.6808787212 eV

  energy  without entropy=     -845.8225288653  energy(sigma->0) =     -845.72809544
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.633   0.998   0.514   2.145
    4        0.627   0.982   0.504   2.113
    5        0.624   0.998   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.607   0.935   0.480   2.023
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.972   0.497   2.091
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.116
   13        0.619   0.974   0.508   2.102
   14        0.623   0.987   0.518   2.129
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.520   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.619   0.941   0.464   2.024
   25        0.629   0.982   0.501   2.112
   26        0.615   0.965   0.501   2.082
   27        0.617   0.980   0.519   2.116
   28        0.600   0.893   0.433   1.925
   29        0.624   0.961   0.478   2.063
   30        0.624   0.971   0.492   2.087
   31        0.592   0.875   0.430   1.898
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.237   2.979   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.236   3.008   0.006   4.251
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.005   0.006   4.249
   44        1.235   2.992   0.006   4.232
   45        1.239   2.975   0.010   4.223
   46        1.230   3.006   0.005   4.241
   47        1.236   2.964   0.006   4.206
   48        1.238   2.973   0.009   4.220
   49        1.232   2.999   0.005   4.237
   50        1.234   2.988   0.006   4.229
   51        1.235   2.987   0.006   4.228
   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   2.991   0.007   4.239
   56        1.235   2.990   0.006   4.231
   57        1.233   3.001   0.005   4.239
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.231
   60        1.235   2.990   0.006   4.231
   61        1.233   3.002   0.005   4.240
   62        1.240   2.950   0.006   4.197
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.991   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.242   2.996   0.007   4.244
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.259
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.240   2.952   0.006   4.199
   77        1.231   3.005   0.005   4.241
   78        1.244   2.976   0.008   4.227
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.968   0.005   4.201
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.947   0.005   4.185
   87        1.229   3.008   0.004   4.242
   88        1.238   2.957   0.006   4.201
   89        1.233   2.994   0.005   4.232
   90        1.229   2.981   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.241   2.972   0.006   4.219
   93        1.230   3.008   0.005   4.243
   94        1.236   2.971   0.005   4.212
   95        1.229   2.997   0.005   4.230
   96        1.247   2.980   0.011   4.237
   97        1.244   2.950   0.011   4.205
   98        1.246   2.957   0.011   4.214
   99        1.240   2.964   0.010   4.214
  100        1.248   2.955   0.011   4.214
  101        1.248   2.921   0.011   4.180
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.155
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.156
  115        0.156   0.006   0.000   0.163
  116        0.140   0.005   0.000   0.145
  117        0.126   0.005   0.000   0.131
--------------------------------------------------
tot         108.06  239.24   16.08  363.38
 

 total amount of memory used by VASP MPI-rank0   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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):     1089.921
                            User time (sec):      882.635
                          System time (sec):      207.286
                         Elapsed time (sec):     1090.629
  
                   Maximum memory used (kb):      946848.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       313349
                          Major page faults:            0
                 Voluntary context switches:        24187