iterations/neb0_image05_iter33_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  06:33:24
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.63  45 1.64  35 1.64  78 1.65
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.348  0.537-  39 1.63  43 1.64  35 1.66  41 1.68
   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  0.330  0.592  0.618-  39 1.61  99 1.63  51 1.63  94 1.66
  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-  51 1.62  57 1.62  55 1.62  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  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.67
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.57  74 1.61  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  0.814  0.656  0.652-  92 1.61  97 1.63  82 1.66  62 1.68
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.855  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.541  0.222  0.651-  95 1.60  78 1.62  96 1.65  76 1.68
  31  0.569  0.515  0.706-  95 1.64  92 1.65 100 1.68  94 1.75
  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  0.188  0.552-   3 1.64   7 1.66
  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  0.438  0.596-  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 1.68
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.64
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.379  0.688  0.564-  14 1.62  10 1.63
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-  14 1.62   3 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  0.864  0.520-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.922  0.539  0.679-  29 1.67  24 1.68
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.429  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 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.61  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.666  0.102  0.652-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.662-  30 1.62   3 1.65
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.834  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  0.886  0.979  0.594-  17 1.67  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  0.583  0.656-  24 1.61  31 1.65
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.423  0.594  0.677-  10 1.66  31 1.75
  95  0.552  0.351  0.693-  30 1.60  31 1.64
  96  0.541  0.269  0.583- 110 0.98  30 1.65
  97  0.829  0.779  0.699- 112 0.97  24 1.63
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.174  0.646  0.629- 114 0.97  10 1.63
 100  0.669  0.501  0.764- 115 0.97  31 1.68
 101  0.442  0.615  0.772- 116 1.04 117 1.04
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.614  0.228  0.560-  96 0.98
 111  0.081  0.014  0.619-  45 0.98
 112  0.769  0.857  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.118  0.614  0.660-  99 0.97
 115  0.765  0.529  0.765- 100 0.97
 116  0.503  0.619  0.809- 101 1.04
 117  0.407  0.647  0.732- 101 1.04
 
  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
     0.303354000  0.088551720  0.608819010
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.344090580  0.348372530  0.537239140
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.330022890  0.592209520  0.617657900
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343550470  0.838662750  0.539175230
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.812042820  0.122220450  0.617038820
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836278300  0.353206610  0.536036900
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.813581820  0.656075580  0.651566310
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.839024930  0.855368210  0.545045600
     0.964867180  0.387711480  0.650783030
     0.541395300  0.221881690  0.650954250
     0.569405370  0.515231850  0.706020980
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302309400  0.187811340  0.552403380
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.358089820  0.438383490  0.595794070
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.196187900  0.406557510  0.513927460
     0.264636230  0.071637870  0.356300840
     0.150603510  0.071745790  0.637114840
     0.011309780  0.146078830  0.336132900
     0.896010560  0.230911760  0.658385610
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.379229270  0.688282540  0.564482070
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374660910  0.943717140  0.591281100
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184649330  0.864318020  0.519554850
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.922047710  0.538943350  0.678909050
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.784085100  0.200588260  0.556006860
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920213240  0.428992510  0.585938260
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703679620  0.436308200  0.514495100
     0.756106810  0.098888730  0.359836870
     0.665584120  0.102457180  0.651582320
     0.505562790  0.187344010  0.337930610
     0.394639540  0.148667170  0.662413820
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834097590  0.717847790  0.586037970
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886047260  0.978690660  0.593668010
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.691068510  0.907222310  0.519271660
     0.773522520  0.623413830  0.359786520
     0.665535990  0.583304930  0.655561900
     0.517488120  0.682834440  0.334225970
     0.423184340  0.593660620  0.677070620
     0.551538140  0.350905910  0.693233040
     0.541416020  0.268936600  0.583412270
     0.828977010  0.778559190  0.698648380
     0.121252140  0.366005620  0.673020860
     0.174154220  0.645969860  0.628567290
     0.669094690  0.500806900  0.764184620
     0.441984510  0.614643990  0.772139400
     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
     0.614411050  0.227565380  0.560217700
     0.080708080  0.014457710  0.618977780
     0.768806090  0.857275440  0.694918420
     0.148649270  0.269096420  0.674534020
     0.118351910  0.613892350  0.660370560
     0.764537720  0.528588660  0.764631120
     0.502628820  0.618867600  0.808515600
     0.407190900  0.647071540  0.732314160

  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
   0.30335400  0.08855172  0.60881901
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34409058  0.34837253  0.53723914
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33002289  0.59220952  0.61765790
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34355047  0.83866275  0.53917523
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81204282  0.12222045  0.61703882
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83627830  0.35320661  0.53603690
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81358182  0.65607558  0.65156631
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83902493  0.85536821  0.54504560
   0.96486718  0.38771148  0.65078303
   0.54139530  0.22188169  0.65095425
   0.56940537  0.51523185  0.70602098
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30230940  0.18781134  0.55240338
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35808982  0.43838349  0.59579407
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19618790  0.40655751  0.51392746
   0.26463623  0.07163787  0.35630084
   0.15060351  0.07174579  0.63711484
   0.01130978  0.14607883  0.33613290
   0.89601056  0.23091176  0.65838561
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37922927  0.68828254  0.56448207
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37466091  0.94371714  0.59128110
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18464933  0.86431802  0.51955485
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92204771  0.53894335  0.67890905
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78408510  0.20058826  0.55600686
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92021324  0.42899251  0.58593826
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70367962  0.43630820  0.51449510
   0.75610681  0.09888873  0.35983687
   0.66558412  0.10245718  0.65158232
   0.50556279  0.18734401  0.33793061
   0.39463954  0.14866717  0.66241382
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83409759  0.71784779  0.58603797
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88604726  0.97869066  0.59366801
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69106851  0.90722231  0.51927166
   0.77352252  0.62341383  0.35978652
   0.66553599  0.58330493  0.65556190
   0.51748812  0.68283444  0.33422597
   0.42318434  0.59366062  0.67707062
   0.55153814  0.35090591  0.69323304
   0.54141602  0.26893660  0.58341227
   0.82897701  0.77855919  0.69864838
   0.12125214  0.36600562  0.67302086
   0.17415422  0.64596986  0.62856729
   0.66909469  0.50080690  0.76418462
   0.44198451  0.61464399  0.77213940
   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
   0.61441105  0.22756538  0.56021770
   0.08070808  0.01445771  0.61897778
   0.76880609  0.85727544  0.69491842
   0.14864927  0.26909642  0.67453402
   0.11835191  0.61389235  0.66037056
   0.76453772  0.52858866  0.76463112
   0.50262882  0.61886760  0.80851560
   0.40719090  0.64707154  0.73231416
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95597845  0.86287630 14.26321694
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.35292872  3.39465341 12.58626666
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.21584865  5.77067907 14.47029163
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34766572  8.17219821 12.63162475
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.91280509  1.19095518 14.45578802
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14896336  3.44175823 12.55810096
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.92780160  6.39301040 15.26468701
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17572741  8.33498156 12.76915390
   9.40197456  3.77798473 15.24633658
   5.27552905  2.16208619 15.25034786
   5.54846813  5.02058402 16.54043359
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94579953  1.83009380 12.94152962
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.48934179  4.27174901 13.95807282
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.91171768  3.96162648 12.04012808
   2.57870011  0.69806233  8.34730206
   1.46752879  0.69911394 14.92612259
   0.11020612  1.42343886  7.87481402
   8.73101362  2.25007808 15.42444739
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.69533136  6.70684532 13.22450530
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65081580  9.19588180 13.85234440
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79928216  8.42219137 12.17196477
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.98472794  5.25163646 15.90526397
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.64037612  1.95459619 13.02595079
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96685228  4.18024030 13.72717406
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85687939  4.25152672 12.05342656
   7.36774671  0.96360343  8.43014304
   6.48566465  0.99837555 15.26506209
   4.92636561  1.82553998  7.91693019
   3.84549396  1.44866048 15.51881900
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.12771383  6.99493858 13.72951003
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63392804  9.53667497 13.90826416
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73399270  8.84026450 12.16533028
   7.53745096  6.07474385  8.42896346
   6.48519566  5.68390990 15.35829441
   5.04256984  6.65375729  7.83013907
   4.12364363  5.78481905 15.86219382
   5.37436413  3.41933948 16.24084183
   5.27573095  2.62060429 13.66799597
   8.07781726  7.58652989 16.36771068
   1.18151965  3.56647588 15.76731734
   1.69701445  6.29453703 14.72587333
   6.51987277  4.88002269 17.90307274
   4.30683850  5.98928772 18.08943478
   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
   5.98701788  2.21746988 13.12460101
   0.78644536  0.14088055 14.50121336
   7.49149256  8.35356622 16.28032637
   1.44848605  2.62216163 15.80276717
   1.15325888  5.98196350 15.47095016
   7.44990020  5.15073705 17.91353320
   4.89777606  6.03044393 18.94164475
   3.96779843  6.30527215 17.15642180
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1362 (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) : 0.4239042E+04  (-0.2386044E+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  =     46148.86804610
  -Hartree energ DENC   =    -76258.24633184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20748549
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00355523
  eigenvalues    EBANDS =     -1924.85057596
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.04209543 eV

  energy without entropy =     4239.03854020  energy(sigma->0) =     4239.04091035


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4665329E+04  (-0.4570319E+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  =     46148.86804610
  -Hartree energ DENC   =    -76258.24633184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20748549
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00928091
  eigenvalues    EBANDS =     -6590.18507494
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.28667787 eV

  energy without entropy =     -426.29595878  energy(sigma->0) =     -426.28977151


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5150698E+03  (-0.5127901E+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  =     46148.86804610
  -Hartree energ DENC   =    -76258.24633184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20748549
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01258610
  eigenvalues    EBANDS =     -7105.25819662
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35649436 eV

  energy without entropy =     -941.36908045  energy(sigma->0) =     -941.36068972


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1234691E+02  (-0.1230017E+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  =     46148.86804610
  -Hartree energ DENC   =    -76258.24633184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20748549
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01262665
  eigenvalues    EBANDS =     -7117.60514697
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.70340416 eV

  energy without entropy =     -953.71603080  energy(sigma->0) =     -953.70761304


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4057819E+00  (-0.4052306E+00)
 number of electron     560.0000112 magnetization 
 augmentation part       51.9187876 magnetization 

 Broyden mixing:
  rms(total) = 0.81164E+01    rms(broyden)= 0.81108E+01
  rms(prec ) = 0.84286E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -76258.24633184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20748549
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01259684
  eigenvalues    EBANDS =     -7118.01089907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.10918607 eV

  energy without entropy =     -954.12178291  energy(sigma->0) =     -954.11338502


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081636E+03  (-0.4704357E+02)
 number of electron     560.0000096 magnetization 
 augmentation part       42.2757000 magnetization 

 Broyden mixing:
  rms(total) = 0.37524E+01    rms(broyden)= 0.37501E+01
  rms(prec ) = 0.37853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1336
  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -77573.02784238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.00463918
  PAW double counting   =     45849.92389316   -45453.33247679
  entropy T*S    EENTRO =         0.01160082
  eigenvalues    EBANDS =     -5755.11063785
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.94560676 eV

  energy without entropy =     -845.95720758  energy(sigma->0) =     -845.94947370


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4514428E+00  (-0.1458803E+01)
 number of electron     560.0000095 magnetization 
 augmentation part       41.5860574 magnetization 

 Broyden mixing:
  rms(total) = 0.14556E+01    rms(broyden)= 0.14554E+01
  rms(prec ) = 0.14840E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2761
  1.2761  1.2761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -77789.29090154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.05832893
  PAW double counting   =     65408.64678669   -65011.76505565
  entropy T*S    EENTRO =         0.01160105
  eigenvalues    EBANDS =     -5549.74014057
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.49416400 eV

  energy without entropy =     -845.50576506  energy(sigma->0) =     -845.49803102


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3457516E+00  (-0.9707054E-01)
 number of electron     560.0000095 magnetization 
 augmentation part       41.8016158 magnetization 

 Broyden mixing:
  rms(total) = 0.59526E+00    rms(broyden)= 0.59525E+00
  rms(prec ) = 0.61318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5597
  1.0863  1.0863  2.5066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -77894.10906307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.94610250
  PAW double counting   =     75323.61911675   -74926.79472733
  entropy T*S    EENTRO =         0.01168263
  eigenvalues    EBANDS =     -5448.40674097
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.14841239 eV

  energy without entropy =     -845.16009503  energy(sigma->0) =     -845.15230660


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.6705414E-01  (-0.4276343E-01)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7246740 magnetization 

 Broyden mixing:
  rms(total) = 0.86335E-01    rms(broyden)= 0.86290E-01
  rms(prec ) = 0.98954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4942
  2.5179  1.0349  1.0349  1.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78029.72948197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.87045948
  PAW double counting   =     83188.25192615   -82792.01125647
  entropy T*S    EENTRO =         0.01188358
  eigenvalues    EBANDS =     -5318.06010612
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08135825 eV

  energy without entropy =     -845.09324183  energy(sigma->0) =     -845.08531945


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.3857756E-02  (-0.6694071E-02)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6856870 magnetization 

 Broyden mixing:
  rms(total) = 0.57494E-01    rms(broyden)= 0.57465E-01
  rms(prec ) = 0.68226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
  2.5566  1.6641  1.0241  1.0241  0.6948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78056.46034703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38952450
  PAW double counting   =     82726.50364174   -82330.22186163
  entropy T*S    EENTRO =         0.01207935
  eigenvalues    EBANDS =     -5291.88575452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07750050 eV

  energy without entropy =     -845.08957984  energy(sigma->0) =     -845.08152695


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6144731E-02  (-0.7058823E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6976444 magnetization 

 Broyden mixing:
  rms(total) = 0.31530E-01    rms(broyden)= 0.31526E-01
  rms(prec ) = 0.43282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4773
  2.4981  2.2821  1.0293  1.0293  1.0125  1.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78071.67727648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53032357
  PAW double counting   =     82513.13352493   -82116.76632584
  entropy T*S    EENTRO =         0.01238077
  eigenvalues    EBANDS =     -5276.88919981
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07135577 eV

  energy without entropy =     -845.08373654  energy(sigma->0) =     -845.07548269


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.6007371E-02  (-0.6821376E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6980562 magnetization 

 Broyden mixing:
  rms(total) = 0.12467E-01    rms(broyden)= 0.12453E-01
  rms(prec ) = 0.23971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5118
  2.9659  2.5061  1.1614  1.1614  0.9393  0.9241  0.9241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78093.98002693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68641086
  PAW double counting   =     82194.34390161   -81797.90736889
  entropy T*S    EENTRO =         0.01341571
  eigenvalues    EBANDS =     -5254.80689786
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06534839 eV

  energy without entropy =     -845.07876411  energy(sigma->0) =     -845.06982030


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.7177505E-03  (-0.5453767E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7037215 magnetization 

 Broyden mixing:
  rms(total) = 0.14999E-01    rms(broyden)= 0.14981E-01
  rms(prec ) = 0.20405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4989
  3.1027  2.5317  1.1136  1.1136  1.2223  1.1289  0.9349  0.8436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78112.44882906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77830958
  PAW double counting   =     82108.54044811   -81712.05456501
  entropy T*S    EENTRO =         0.01572750
  eigenvalues    EBANDS =     -5236.48093885
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06463064 eV

  energy without entropy =     -845.08035814  energy(sigma->0) =     -845.06987314


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.2203848E-02  (-0.4416701E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7018560 magnetization 

 Broyden mixing:
  rms(total) = 0.14378E-01    rms(broyden)= 0.14296E-01
  rms(prec ) = 0.18934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  3.1028  2.5387  1.1610  1.1610  1.1494  1.1494  0.9092  0.9092  0.3224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78123.60466387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81326015
  PAW double counting   =     82159.60747883   -81763.12647453
  entropy T*S    EENTRO =         0.02053585
  eigenvalues    EBANDS =     -5225.36218802
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06683449 eV

  energy without entropy =     -845.08737034  energy(sigma->0) =     -845.07367977


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.7675839E-04  (-0.1470463E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7021390 magnetization 

 Broyden mixing:
  rms(total) = 0.15171E-01    rms(broyden)= 0.15166E-01
  rms(prec ) = 0.19696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2294
  3.1145  2.5398  1.1351  1.1351  1.1857  1.1413  0.8994  0.8994  0.2134  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78123.68518593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81343176
  PAW double counting   =     82160.13682405   -81763.65583371
  entropy T*S    EENTRO =         0.02065732
  eigenvalues    EBANDS =     -5225.28202184
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06691125 eV

  energy without entropy =     -845.08756857  energy(sigma->0) =     -845.07379702


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




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



 eigenvalue-minimisations  :  2139
 total energy-change (2. order) : 0.6294522E-04  (-0.1485195E-05)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7020484 magnetization 

 Broyden mixing:
  rms(total) = 0.15006E-01    rms(broyden)= 0.15006E-01
  rms(prec ) = 0.19598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3076
  3.1642  1.1758  2.4992  1.0915  1.0915  1.3298  1.1122  0.9722  0.9722  0.8951
  0.0804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78123.91753080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81472169
  PAW double counting   =     82160.93379761   -81764.45249291
  entropy T*S    EENTRO =         0.02080831
  eigenvalues    EBANDS =     -5225.05136930
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06684830 eV

  energy without entropy =     -845.08765662  energy(sigma->0) =     -845.07378441


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1553720E-02  (-0.1242662E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7026250 magnetization 

 Broyden mixing:
  rms(total) = 0.24159E-01    rms(broyden)= 0.24149E-01
  rms(prec ) = 0.27009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  1.5805  3.1222  2.5200  1.2231  1.2231  1.1993  1.1993  0.9993  0.9993  0.8854
  0.6338  0.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78123.35531330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81309743
  PAW double counting   =     82142.25224989   -81745.77662005
  entropy T*S    EENTRO =         0.01873675
  eigenvalues    EBANDS =     -5225.60576985
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06840202 eV

  energy without entropy =     -845.08713878  energy(sigma->0) =     -845.07464761


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1423344E-02  (-0.4593535E-04)
 number of electron     560.0000095 magnetization 
 augmentation part       41.7020722 magnetization 

 Broyden mixing:
  rms(total) = 0.33608E-01    rms(broyden)= 0.33603E-01
  rms(prec ) = 0.35775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  2.0739  3.2259  2.5298  1.6814  1.6814  1.2015  1.2015  1.0637  1.0637  0.8862
  0.9277  0.9277  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78122.85458590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80369747
  PAW double counting   =     82106.55220778   -81710.08088123
  entropy T*S    EENTRO =         0.01720108
  eigenvalues    EBANDS =     -5226.09268167
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06982537 eV

  energy without entropy =     -845.08702645  energy(sigma->0) =     -845.07555906


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.6887467E-02  (-0.2132081E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7035945 magnetization 

 Broyden mixing:
  rms(total) = 0.66525E-01    rms(broyden)= 0.66516E-01
  rms(prec ) = 0.68076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5900
  4.5874  2.4682  2.7642  2.5007  1.4407  1.4407  1.0623  1.0623  1.1165  1.1165
  0.9985  0.9221  0.7008  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78125.47779156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77604492
  PAW double counting   =     82018.70928829   -81622.24545663
  entropy T*S    EENTRO =         0.01400661
  eigenvalues    EBANDS =     -5223.43802156
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07671284 eV

  energy without entropy =     -845.09071944  energy(sigma->0) =     -845.08138171


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.7930794E-02  (-0.5243185E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7036381 magnetization 

 Broyden mixing:
  rms(total) = 0.10146E+00    rms(broyden)= 0.10145E+00
  rms(prec ) = 0.10354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5025
  4.5530  2.5335  2.7393  2.5242  1.4671  1.4671  1.1026  1.1026  1.0875  1.0875
  0.9733  0.9491  0.6441  0.2275  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78125.92133026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76039343
  PAW double counting   =     81941.79304178   -81545.34343646
  entropy T*S    EENTRO =         0.01230355
  eigenvalues    EBANDS =     -5222.97083277
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08464363 eV

  energy without entropy =     -845.09694719  energy(sigma->0) =     -845.08874482


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.1221469E-02  (-0.1588794E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7033092 magnetization 

 Broyden mixing:
  rms(total) = 0.10421E+00    rms(broyden)= 0.10421E+00
  rms(prec ) = 0.10646E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4096
  4.5566  2.5332  2.7418  2.5242  1.4643  1.4643  1.1015  1.1015  1.0894  1.0894
  0.9764  0.9460  0.6400  0.2391  0.0784  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78125.09277468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75628868
  PAW double counting   =     81926.41709279   -81529.96858904
  entropy T*S    EENTRO =         0.01213469
  eigenvalues    EBANDS =     -5223.79523463
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08586510 eV

  energy without entropy =     -845.09799978  energy(sigma->0) =     -845.08990999


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.3549548E-04  (-0.7064546E-05)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7032187 magnetization 

 Broyden mixing:
  rms(total) = 0.10310E+00    rms(broyden)= 0.10310E+00
  rms(prec ) = 0.10534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3734
  4.6370  2.5020  2.7657  2.4905  1.4663  1.4663  1.0928  1.0928  1.0957  1.0957
  0.9616  0.9458  0.6694  0.3404  0.3404  0.3071  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78125.18614900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75694025
  PAW double counting   =     81927.24579876   -81530.79732164
  entropy T*S    EENTRO =         0.01214975
  eigenvalues    EBANDS =     -5223.70253582
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08590059 eV

  energy without entropy =     -845.09805034  energy(sigma->0) =     -845.08995051


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




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



 eigenvalue-minimisations  :  2373
 total energy-change (2. order) : 0.4892349E-03  (-0.2473951E-05)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7028786 magnetization 

 Broyden mixing:
  rms(total) = 0.10061E+00    rms(broyden)= 0.10061E+00
  rms(prec ) = 0.10280E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3917
  4.9306  2.1057  2.7813  2.4967  1.1752  1.4641  1.4641  1.0950  1.0950  1.0755
  1.0755  0.9407  0.9407  0.6379  0.6379  0.5286  0.5286  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78125.87466523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76192302
  PAW double counting   =     81935.82122915   -81539.37146254
  entropy T*S    EENTRO =         0.01225537
  eigenvalues    EBANDS =     -5223.01990822
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08541136 eV

  energy without entropy =     -845.09766673  energy(sigma->0) =     -845.08949648


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3804469E-02  (-0.2219206E-03)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7006614 magnetization 

 Broyden mixing:
  rms(total) = 0.77021E-01    rms(broyden)= 0.77019E-01
  rms(prec ) = 0.78841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4784
  5.7127  1.9933  1.9933  2.8615  2.4608  1.3188  1.3188  1.4530  0.9747  0.9747
  1.1032  0.9985  0.9985  0.9098  0.8348  0.8348  0.6346  0.6346  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78131.66083110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79958096
  PAW double counting   =     82018.33635804   -81621.87670721
  entropy T*S    EENTRO =         0.01425968
  eigenvalues    EBANDS =     -5217.27948435
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08160689 eV

  energy without entropy =     -845.09586657  energy(sigma->0) =     -845.08636012


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2912113E-02  (-0.2818476E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.6992502 magnetization 

 Broyden mixing:
  rms(total) = 0.53378E-01    rms(broyden)= 0.53353E-01
  rms(prec ) = 0.55217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  5.7885  2.1102  2.1102  2.8544  2.4661  1.5328  1.1875  1.1875  1.0476  1.0476
  1.1011  1.0061  1.0061  0.8929  0.8453  0.8453  0.6672  0.6672  0.3464  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78137.37256783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82444376
  PAW double counting   =     82086.82372871   -81690.35720195
  entropy T*S    EENTRO =         0.01977300
  eigenvalues    EBANDS =     -5211.60208756
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07869478 eV

  energy without entropy =     -845.09846778  energy(sigma->0) =     -845.08528578


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




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



 eigenvalue-minimisations  :  3309
 total energy-change (2. order) : 0.1486603E-02  (-0.1263150E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       41.6988294 magnetization 

 Broyden mixing:
  rms(total) = 0.46833E-01    rms(broyden)= 0.46811E-01
  rms(prec ) = 0.49268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4163
  5.8185  2.0400  2.0400  2.8446  2.4554  1.3042  1.3042  1.5242  1.1656  1.1656
  1.1140  1.0045  1.0045  0.8570  0.8570  0.7517  0.7517  0.6303  0.6303  0.4009
  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78139.40258778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83247301
  PAW double counting   =     82114.26723891   -81717.79806147
  entropy T*S    EENTRO =         0.02330542
  eigenvalues    EBANDS =     -5209.58479336
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07720817 eV

  energy without entropy =     -845.10051359  energy(sigma->0) =     -845.08497665


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.4449852E-03  (-0.3067519E-04)
 number of electron     560.0000095 magnetization 
 augmentation part       41.6985697 magnetization 

 Broyden mixing:
  rms(total) = 0.44744E-01    rms(broyden)= 0.44743E-01
  rms(prec ) = 0.47127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4077
  5.8847  2.8466  1.7954  2.4767  1.4621  1.4621  1.5476  1.5476  1.3422  1.1561
  1.1561  1.1479  1.0126  1.0126  0.8848  0.8848  0.8614  0.6133  0.6133  0.5913
  0.5913  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78139.90444819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83594207
  PAW double counting   =     82120.27074184   -81723.80219760
  entropy T*S    EENTRO =         0.02331224
  eigenvalues    EBANDS =     -5209.08533064
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07676319 eV

  energy without entropy =     -845.10007543  energy(sigma->0) =     -845.08453394


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




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



 eigenvalue-minimisations  :  4038
 total energy-change (2. order) :-0.1720508E-02  (-0.5534858E-04)
 number of electron     560.0000095 magnetization 
 augmentation part       41.6991734 magnetization 

 Broyden mixing:
  rms(total) = 0.52084E-01    rms(broyden)= 0.52052E-01
  rms(prec ) = 0.53339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4128
  6.1040  2.3403  2.8245  2.4869  1.4121  1.4121  1.6846  1.6846  1.1226  1.1226
  1.2552  1.1396  1.0174  1.0174  0.8648  0.8648  0.8151  0.8151  0.6081  0.6081
  0.6080  0.6080  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78136.83384451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81709352
  PAW double counting   =     82079.86482181   -81683.40344030
  entropy T*S    EENTRO =         0.01719943
  eigenvalues    EBANDS =     -5212.12553073
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07848370 eV

  energy without entropy =     -845.09568312  energy(sigma->0) =     -845.08421684


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




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



 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1187930E-02  (-0.7867674E-04)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7001813 magnetization 

 Broyden mixing:
  rms(total) = 0.57019E-01    rms(broyden)= 0.57010E-01
  rms(prec ) = 0.58185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3843
  6.0753  2.4341  2.8264  2.4903  1.4299  1.4299  1.7084  1.7084  1.0616  1.0616
  1.1911  1.1911  1.0334  1.0334  0.8591  0.8591  0.7787  0.7787  0.7260  0.7260
  0.6083  0.6083  0.5256  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78135.18804736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80845552
  PAW double counting   =     82057.64726736   -81661.18832767
  entropy T*S    EENTRO =         0.01467795
  eigenvalues    EBANDS =     -5213.75891452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07967163 eV

  energy without entropy =     -845.09434958  energy(sigma->0) =     -845.08456428


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1764556E-03  (-0.4255063E-04)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6999587 magnetization 

 Broyden mixing:
  rms(total) = 0.54246E-01    rms(broyden)= 0.54245E-01
  rms(prec ) = 0.55369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3354
  6.0949  2.3834  2.8314  2.4893  1.4244  1.4244  1.6809  1.6809  1.2822  1.0650
  1.0650  1.1354  1.0221  1.0221  0.8382  0.8382  0.8002  0.8002  0.7464  0.7464
  0.6078  0.6078  0.5263  0.1939  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78135.23551494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81198250
  PAW double counting   =     82064.30580249   -81667.84676811
  entropy T*S    EENTRO =         0.01457142
  eigenvalues    EBANDS =     -5213.71513854
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07984808 eV

  energy without entropy =     -845.09441950  energy(sigma->0) =     -845.08470522


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1490745E-04  (-0.5949575E-06)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6999682 magnetization 

 Broyden mixing:
  rms(total) = 0.54159E-01    rms(broyden)= 0.54159E-01
  rms(prec ) = 0.55279E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  6.1603  2.4168  2.8380  2.4872  1.4440  1.4440  1.6968  1.6968  1.3855  1.0590
  1.0590  1.1036  1.0361  1.0361  0.8830  0.8830  0.7790  0.7790  0.7321  0.7321
  0.6063  0.6063  0.5169  0.4185  0.4185  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78135.26749928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81194131
  PAW double counting   =     82064.14128114   -81667.68221282
  entropy T*S    EENTRO =         0.01460886
  eigenvalues    EBANDS =     -5213.68319929
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07986299 eV

  energy without entropy =     -845.09447185  energy(sigma->0) =     -845.08473261


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) : 0.1326823E-03  (-0.3444540E-05)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6998498 magnetization 

 Broyden mixing:
  rms(total) = 0.51593E-01    rms(broyden)= 0.51593E-01
  rms(prec ) = 0.52663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3786
  6.4321  2.6965  2.8302  2.4796  1.4055  1.4055  1.7428  1.7428  1.1253  1.1253
  1.1212  1.1212  1.1719  1.1719  1.0688  1.0688  0.6092  0.6092  0.8130  0.8130
  0.9348  0.9348  0.8723  0.6686  0.6686  0.5112  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78135.69018765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81343783
  PAW double counting   =     82068.77260782   -81672.31287019
  entropy T*S    EENTRO =         0.01475204
  eigenvalues    EBANDS =     -5213.26268725
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07973031 eV

  energy without entropy =     -845.09448235  energy(sigma->0) =     -845.08464766


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------



 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.2925667E-03  (-0.2793616E-04)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6996118 magnetization 

 Broyden mixing:
  rms(total) = 0.48917E-01    rms(broyden)= 0.48916E-01
  rms(prec ) = 0.49904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4124
  6.4427  2.8507  2.7819  2.4614  2.4614  2.4888  1.3577  1.3577  1.4059  1.4059
  1.1184  1.1184  0.7688  0.7688  0.6099  0.6099  1.1126  1.1126  0.9815  0.9815
  0.8492  0.8492  0.8154  0.8154  0.7249  0.7249  0.4947  0.0784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78134.97784756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81252508
  PAW double counting   =     82072.64737085   -81676.18672711
  entropy T*S    EENTRO =         0.01346083
  eigenvalues    EBANDS =     -5213.97402206
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08002288 eV

  energy without entropy =     -845.09348370  energy(sigma->0) =     -845.08450982


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :  4317
 total energy-change (2. order) :-0.1245184E-02  (-0.6843977E-04)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6999137 magnetization 

 Broyden mixing:
  rms(total) = 0.53898E-01    rms(broyden)= 0.53897E-01
  rms(prec ) = 0.55008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  6.4518  2.8810  2.6307  2.6307  2.7905  2.4792  1.3509  1.3509  1.4289  1.4289
  1.1358  1.1358  1.1315  1.1315  0.9811  0.9811  0.8507  0.8507  0.8385  0.8385
  0.6983  0.6983  0.6096  0.6096  0.6937  0.6937  0.0784  0.4555  0.3781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78132.02528189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80210522
  PAW double counting   =     82050.89372919   -81654.43576638
  entropy T*S    EENTRO =         0.01210709
  eigenvalues    EBANDS =     -5216.91337838
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08126806 eV

  energy without entropy =     -845.09337515  energy(sigma->0) =     -845.08530376


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1924078E-03  (-0.6569320E-04)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7003917 magnetization 

 Broyden mixing:
  rms(total) = 0.53160E-01    rms(broyden)= 0.53160E-01
  rms(prec ) = 0.54262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3380
  6.4665  2.8784  2.5565  2.5565  2.7967  2.4775  1.3516  1.3516  1.4406  1.4406
  1.1304  1.1304  1.1364  1.1364  0.9781  0.9781  0.8615  0.8615  0.8539  0.8089
  0.7008  0.7008  0.6094  0.6094  0.6848  0.6848  0.0219  0.0784  0.4282  0.4282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78131.86323484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80166974
  PAW double counting   =     82049.28883901   -81652.83103389
  entropy T*S    EENTRO =         0.01207331
  eigenvalues    EBANDS =     -5217.07499090
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08146047 eV

  energy without entropy =     -845.09353378  energy(sigma->0) =     -845.08548490


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------



 eigenvalue-minimisations  :  2148
 total energy-change (2. order) :-0.1221721E-05  (-0.1321698E-05)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7003917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.86804610
  -Hartree energ DENC   =    -78131.82754767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80229349
  PAW double counting   =     82051.73397879   -81655.27602360
  entropy T*S    EENTRO =         0.01205166
  eigenvalues    EBANDS =     -5217.11143146
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.08146169 eV

  energy without entropy =     -845.09351335  energy(sigma->0) =     -845.08547891


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




 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 -90.2090       2 -90.2517       3 -90.0378       4 -90.0050       5 -89.9618
       6 -90.2260       7 -90.2369       8 -90.1101       9 -90.2016      10 -89.9143
      11 -89.9832      12 -90.2890      13 -90.2154      14 -90.1378      15 -90.3482
      16 -90.2310      17 -90.9864      18 -90.0199      19 -90.2375      20 -90.1954
      21 -90.2689      22 -90.1443      23 -90.1331      24 -90.3340      25 -90.0039
      26 -90.4218      27 -90.1931      28 -91.0499      29 -90.6042      30 -90.3188
      31 -90.4763      32 -75.5275      33 -76.1808      34 -76.1250      35 -75.8233
      36 -76.5555      37 -75.9985      38 -76.1205      39 -75.6810      40 -76.0921
      41 -76.0716      42 -76.0994      43 -75.5590      44 -76.1175      45 -76.0823
      46 -76.1225      47 -76.4843      48 -75.5522      49 -75.8934      50 -76.0799
      51 -75.9622      52 -76.5366      53 -76.1047      54 -76.1337      55 -75.9927
      56 -76.0825      57 -76.1555      58 -76.0830      59 -76.1946      60 -76.0527
      61 -76.0155      62 -76.3182      63 -75.5623      64 -76.3679      65 -76.1092
      66 -76.7081      67 -76.6065      68 -76.3003      69 -76.0887      70 -76.4066
      71 -76.0982      72 -76.2056      73 -76.0869      74 -76.3434      75 -76.1887
      76 -76.4913      77 -76.2110      78 -76.0353      79 -75.5867      80 -75.9799
      81 -76.0722      82 -76.3429      83 -76.6033      84 -76.1190      85 -76.1304
      86 -76.7290      87 -76.0779      88 -76.3732      89 -76.0720      90 -76.2764
      91 -76.1048      92 -75.8349      93 -76.1204      94 -76.0310      95 -76.0876
      96 -76.2223      97 -76.0807      98 -76.1519      99 -75.8525     100 -75.4701
     101 -75.8104     102 -38.9968     103 -40.7412     104 -39.0350     105 -40.7142
     106 -39.0102     107 -40.7812     108 -39.0422     109 -40.7797     110 -40.2187
     111 -40.1047     112 -40.3995     113 -40.0074     114 -39.9486     115 -39.7969
     116 -39.5607     117 -39.2273
 
 
 
 E-fermi :  -1.7888     XC(G=0):  -6.1422     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1932      2.00000
      2     -21.7787      2.00000
      3     -21.6173      2.00000
      4     -21.5779      2.00000
      5     -21.5061      2.00000
      6     -21.4343      2.00000
      7     -21.4259      2.00000
      8     -21.3991      2.00000
      9     -21.3905      2.00000
     10     -21.3881      2.00000
     11     -21.3863      2.00000
     12     -21.3041      2.00000
     13     -21.1893      2.00000
     14     -21.1818      2.00000
     15     -21.0435      2.00000
     16     -20.9770      2.00000
     17     -20.9430      2.00000
     18     -20.9207      2.00000
     19     -20.9082      2.00000
     20     -20.8804      2.00000
     21     -20.8689      2.00000
     22     -20.8374      2.00000
     23     -20.7734      2.00000
     24     -20.7147      2.00000
     25     -20.5786      2.00000
     26     -20.4865      2.00000
     27     -20.4642      2.00000
     28     -20.4303      2.00000
     29     -20.3990      2.00000
     30     -20.3904      2.00000
     31     -20.3854      2.00000
     32     -20.3526      2.00000
     33     -20.2376      2.00000
     34     -20.1969      2.00000
     35     -20.1687      2.00000
     36     -20.1623      2.00000
     37     -20.1103      2.00000
     38     -20.0861      2.00000
     39     -20.0590      2.00000
     40     -20.0400      2.00000
     41     -19.9896      2.00000
     42     -19.9604      2.00000
     43     -19.9379      2.00000
     44     -19.8925      2.00000
     45     -19.8765      2.00000
     46     -19.8643      2.00000
     47     -19.8423      2.00000
     48     -19.8355      2.00000
     49     -19.8182      2.00000
     50     -19.8131      2.00000
     51     -19.8044      2.00000
     52     -19.7936      2.00000
     53     -19.7908      2.00000
     54     -19.7706      2.00000
     55     -19.7555      2.00000
     56     -19.7429      2.00000
     57     -19.7328      2.00000
     58     -19.7276      2.00000
     59     -19.7140      2.00000
     60     -19.7054      2.00000
     61     -19.6969      2.00000
     62     -19.6893      2.00000
     63     -19.6771      2.00000
     64     -19.6687      2.00000
     65     -19.6501      2.00000
     66     -19.6292      2.00000
     67     -19.6205      2.00000
     68     -19.5199      2.00000
     69     -19.3733      2.00000
     70     -19.0203      2.00000
     71     -11.6202      2.00000
     72     -11.1720      2.00000
     73     -11.0078      2.00000
     74     -10.8796      2.00000
     75     -10.8212      2.00000
     76     -10.8048      2.00000
     77     -10.7901      2.00000
     78     -10.7449      2.00000
     79     -10.6811      2.00000
     80     -10.6431      2.00000
     81     -10.3768      2.00000
     82     -10.1128      2.00000
     83     -10.0532      2.00000
     84     -10.0298      2.00000
     85      -9.8867      2.00000
     86      -9.8386      2.00000
     87      -9.8087      2.00000
     88      -9.7727      2.00000
     89      -9.7512      2.00000
     90      -9.6662      2.00000
     91      -9.5969      2.00000
     92      -9.4446      2.00000
     93      -9.2842      2.00000
     94      -8.9958      2.00000
     95      -8.9820      2.00000
     96      -8.8973      2.00000
     97      -8.8800      2.00000
     98      -8.8079      2.00000
     99      -8.7611      2.00000
    100      -8.6816      2.00000
    101      -8.6669      2.00000
    102      -8.6096      2.00000
    103      -8.5500      2.00000
    104      -8.3350      2.00000
    105      -8.2841      2.00000
    106      -8.2593      2.00000
    107      -8.1425      2.00000
    108      -8.1023      2.00000
    109      -8.0977      2.00000
    110      -8.0721      2.00000
    111      -8.0603      2.00000
    112      -8.0450      2.00000
    113      -7.9941      2.00000
    114      -7.9624      2.00000
    115      -7.9248      2.00000
    116      -7.9190      2.00000
    117      -7.9052      2.00000
    118      -7.8688      2.00000
    119      -7.8491      2.00000
    120      -7.8287      2.00000
    121      -7.8086      2.00000
    122      -7.7195      2.00000
    123      -7.7029      2.00000
    124      -7.6800      2.00000
    125      -7.6660      2.00000
    126      -7.6388      2.00000
    127      -7.6186      2.00000
    128      -7.5742      2.00000
    129      -7.5587      2.00000
    130      -7.4983      2.00000
    131      -7.4656      2.00000
    132      -7.4581      2.00000
    133      -7.4336      2.00000
    134      -7.4089      2.00000
    135      -7.3095      2.00000
    136      -7.2920      2.00000
    137      -7.2170      2.00000
    138      -7.0634      2.00000
    139      -6.9436      2.00000
    140      -6.8400      2.00000
    141      -6.6983      2.00000
    142      -6.3626      2.00000
    143      -6.0002      2.00000
    144      -5.8168      2.00000
    145      -5.7656      2.00000
    146      -5.7356      2.00000
    147      -5.6435      2.00000
    148      -5.5666      2.00000
    149      -5.5286      2.00000
    150      -5.4924      2.00000
    151      -5.4741      2.00000
    152      -5.4605      2.00000
    153      -5.4345      2.00000
    154      -5.4232      2.00000
    155      -5.4123      2.00000
    156      -5.3701      2.00000
    157      -5.3556      2.00000
    158      -5.3169      2.00000
    159      -5.2932      2.00000
    160      -5.2559      2.00000
    161      -5.2414      2.00000
    162      -5.2227      2.00000
    163      -5.1905      2.00000
    164      -5.1878      2.00000
    165      -5.1541      2.00000
    166      -5.0879      2.00000
    167      -5.0844      2.00000
    168      -5.0425      2.00000
    169      -5.0036      2.00000
    170      -4.9766      2.00000
    171      -4.9509      2.00000
    172      -4.9267      2.00000
    173      -4.9120      2.00000
    174      -4.9008      2.00000
    175      -4.8550      2.00000
    176      -4.8478      2.00000
    177      -4.8051      2.00000
    178      -4.7973      2.00000
    179      -4.7606      2.00000
    180      -4.7233      2.00000
    181      -4.7090      2.00000
    182      -4.7000      2.00000
    183      -4.6820      2.00000
    184      -4.6729      2.00000
    185      -4.6292      2.00000
    186      -4.6276      2.00000
    187      -4.6087      2.00000
    188      -4.5948      2.00000
    189      -4.5836      2.00000
    190      -4.5286      2.00000
    191      -4.5198      2.00000
    192      -4.5081      2.00000
    193      -4.4785      2.00000
    194      -4.4279      2.00000
    195      -4.4159      2.00000
    196      -4.3948      2.00000
    197      -4.3908      2.00000
    198      -4.3492      2.00000
    199      -4.3045      2.00000
    200      -4.2817      2.00000
    201      -4.2551      2.00000
    202      -4.2462      2.00000
    203      -4.2145      2.00000
    204      -4.2055      2.00000
    205      -4.1940      2.00000
    206      -4.1800      2.00000
    207      -4.1523      2.00000
    208      -4.1391      2.00000
    209      -4.0975      2.00000
    210      -4.0896      2.00000
    211      -4.0709      2.00000
    212      -4.0177      2.00000
    213      -3.9793      2.00000
    214      -3.9534      2.00000
    215      -3.9433      2.00000
    216      -3.9183      2.00000
    217      -3.9152      2.00000
    218      -3.8721      2.00000
    219      -3.8609      2.00000
    220      -3.8306      2.00000
    221      -3.7826      2.00000
    222      -3.7734      2.00000
    223      -3.7411      2.00000
    224      -3.7246      2.00000
    225      -3.7136      2.00000
    226      -3.6932      2.00000
    227      -3.6695      2.00000
    228      -3.6617      2.00000
    229      -3.6339      2.00000
    230      -3.6131      2.00000
    231      -3.5996      2.00000
    232      -3.5461      2.00000
    233      -3.5347      2.00000
    234      -3.5199      2.00000
    235      -3.4897      2.00000
    236      -3.4776      2.00000
    237      -3.4656      2.00000
    238      -3.4545      2.00000
    239      -3.4131      2.00000
    240      -3.3861      2.00000
    241      -3.3739      2.00000
    242      -3.3581      2.00000
    243      -3.3277      2.00000
    244      -3.2900      2.00000
    245      -3.2708      2.00000
    246      -3.2588      2.00000
    247      -3.2382      2.00000
    248      -3.2212      2.00000
    249      -3.2036      2.00000
    250      -3.1792      2.00000
    251      -3.1469      2.00000
    252      -3.1411      2.00000
    253      -3.1072      2.00000
    254      -3.0853      2.00000
    255      -3.0799      2.00000
    256      -3.0584      2.00000
    257      -3.0394      2.00000
    258      -3.0347      2.00000
    259      -3.0059      2.00000
    260      -2.9882      2.00000
    261      -2.9683      2.00000
    262      -2.9575      2.00000
    263      -2.9297      2.00000
    264      -2.9136      2.00000
    265      -2.8393      2.00000
    266      -2.8107      2.00000
    267      -2.8077      2.00000
    268      -2.7788      2.00000
    269      -2.7683      2.00000
    270      -2.7189      2.00000
    271      -2.6867      2.00000
    272      -2.6466      2.00000
    273      -2.6215      2.00000
    274      -2.6036      2.00000
    275      -2.5456      2.00000
    276      -2.4969      2.00001
    277      -2.4817      2.00001
    278      -2.4775      2.00001
    279      -2.3064      2.00155
    280      -1.9577      2.00112
    281       2.6949     -0.00000
    282       3.0752     -0.00000
    283       3.6344      0.00000
    284       4.0056      0.00000
    285       4.3521      0.00000
    286       4.3809      0.00000
    287       4.4768      0.00000
    288       4.6142      0.00000
    289       4.6630      0.00000
    290       4.7879      0.00000
    291       4.9913      0.00000
    292       5.0479      0.00000
    293       5.0755      0.00000
    294       5.1350      0.00000
    295       5.2422      0.00000
    296       5.2651      0.00000
    297       5.3590      0.00000
    298       5.3804      0.00000
    299       5.4754      0.00000
    300       5.5239      0.00000
    301       5.5606      0.00000
    302       5.6983      0.00000
    303       5.7703      0.00000
    304       5.8586      0.00000
    305       5.8763      0.00000
    306       5.9134      0.00000
    307       5.9743      0.00000
    308       6.0554      0.00000
    309       6.0746      0.00000
    310       6.1576      0.00000
    311       6.1921      0.00000
    312       6.2182      0.00000
    313       6.2771      0.00000
    314       6.3387      0.00000
    315       6.3644      0.00000
    316       6.4031      0.00000
    317       6.4235      0.00000
    318       6.4750      0.00000
    319       6.4877      0.00000
    320       6.5113      0.00000
    321       6.5863      0.00000
    322       6.6088      0.00000
    323       6.6219      0.00000
    324       6.6425      0.00000
    325       6.6722      0.00000
    326       6.6917      0.00000
    327       6.7366      0.00000
    328       6.7498      0.00000
    329       6.8256      0.00000
    330       6.8331      0.00000
    331       6.8444      0.00000
    332       6.9028      0.00000
    333       6.9193      0.00000
    334       6.9427      0.00000
    335       6.9763      0.00000
    336       6.9982      0.00000
    337       7.0376      0.00000
    338       7.0567      0.00000
    339       7.1093      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1753      2.00000
      2     -21.7181      2.00000
      3     -21.6818      2.00000
      4     -21.6113      2.00000
      5     -21.5343      2.00000
      6     -21.4636      2.00000
      7     -21.4327      2.00000
      8     -21.3630      2.00000
      9     -21.3449      2.00000
     10     -21.3115      2.00000
     11     -21.2978      2.00000
     12     -21.2875      2.00000
     13     -21.2675      2.00000
     14     -21.2401      2.00000
     15     -21.1830      2.00000
     16     -21.1245      2.00000
     17     -21.0129      2.00000
     18     -20.9957      2.00000
     19     -20.8697      2.00000
     20     -20.8298      2.00000
     21     -20.8035      2.00000
     22     -20.7130      2.00000
     23     -20.6651      2.00000
     24     -20.6072      2.00000
     25     -20.5974      2.00000
     26     -20.5334      2.00000
     27     -20.5191      2.00000
     28     -20.4589      2.00000
     29     -20.4355      2.00000
     30     -20.3520      2.00000
     31     -20.2802      2.00000
     32     -20.2768      2.00000
     33     -20.2422      2.00000
     34     -20.2226      2.00000
     35     -20.1891      2.00000
     36     -20.1522      2.00000
     37     -20.1047      2.00000
     38     -20.0808      2.00000
     39     -20.0314      2.00000
     40     -19.9976      2.00000
     41     -19.9865      2.00000
     42     -19.9581      2.00000
     43     -19.9317      2.00000
     44     -19.9111      2.00000
     45     -19.8953      2.00000
     46     -19.8754      2.00000
     47     -19.8539      2.00000
     48     -19.8436      2.00000
     49     -19.8224      2.00000
     50     -19.8160      2.00000
     51     -19.8084      2.00000
     52     -19.8054      2.00000
     53     -19.7933      2.00000
     54     -19.7818      2.00000
     55     -19.7662      2.00000
     56     -19.7652      2.00000
     57     -19.7520      2.00000
     58     -19.7353      2.00000
     59     -19.7233      2.00000
     60     -19.7174      2.00000
     61     -19.7072      2.00000
     62     -19.7031      2.00000
     63     -19.6895      2.00000
     64     -19.6596      2.00000
     65     -19.6413      2.00000
     66     -19.6287      2.00000
     67     -19.6179      2.00000
     68     -19.5200      2.00000
     69     -19.3728      2.00000
     70     -19.0231      2.00000
     71     -11.3896      2.00000
     72     -11.2937      2.00000
     73     -11.0501      2.00000
     74     -10.9522      2.00000
     75     -10.8971      2.00000
     76     -10.7458      2.00000
     77     -10.6268      2.00000
     78     -10.6077      2.00000
     79     -10.5687      2.00000
     80     -10.5013      2.00000
     81     -10.4687      2.00000
     82     -10.4451      2.00000
     83     -10.4100      2.00000
     84     -10.2054      2.00000
     85     -10.0671      2.00000
     86      -9.8762      2.00000
     87      -9.8521      2.00000
     88      -9.6965      2.00000
     89      -9.4809      2.00000
     90      -9.3499      2.00000
     91      -9.2501      2.00000
     92      -9.2246      2.00000
     93      -9.1260      2.00000
     94      -9.1104      2.00000
     95      -9.0776      2.00000
     96      -9.0423      2.00000
     97      -9.0021      2.00000
     98      -8.9450      2.00000
     99      -8.8497      2.00000
    100      -8.7915      2.00000
    101      -8.7499      2.00000
    102      -8.5835      2.00000
    103      -8.4318      2.00000
    104      -8.3965      2.00000
    105      -8.3310      2.00000
    106      -8.2150      2.00000
    107      -8.1851      2.00000
    108      -8.1183      2.00000
    109      -8.0996      2.00000
    110      -8.0801      2.00000
    111      -8.0537      2.00000
    112      -8.0207      2.00000
    113      -7.9740      2.00000
    114      -7.9422      2.00000
    115      -7.9246      2.00000
    116      -7.9095      2.00000
    117      -7.8842      2.00000
    118      -7.8466      2.00000
    119      -7.8273      2.00000
    120      -7.8050      2.00000
    121      -7.7556      2.00000
    122      -7.7155      2.00000
    123      -7.6860      2.00000
    124      -7.6815      2.00000
    125      -7.6598      2.00000
    126      -7.6079      2.00000
    127      -7.5994      2.00000
    128      -7.5849      2.00000
    129      -7.5458      2.00000
    130      -7.5138      2.00000
    131      -7.4815      2.00000
    132      -7.4547      2.00000
    133      -7.4449      2.00000
    134      -7.4209      2.00000
    135      -7.3496      2.00000
    136      -7.3471      2.00000
    137      -7.2965      2.00000
    138      -7.0635      2.00000
    139      -6.9321      2.00000
    140      -6.8085      2.00000
    141      -6.6769      2.00000
    142      -6.4062      2.00000
    143      -5.9213      2.00000
    144      -5.7941      2.00000
    145      -5.7737      2.00000
    146      -5.7646      2.00000
    147      -5.6385      2.00000
    148      -5.6147      2.00000
    149      -5.5424      2.00000
    150      -5.4944      2.00000
    151      -5.4904      2.00000
    152      -5.4637      2.00000
    153      -5.4355      2.00000
    154      -5.4267      2.00000
    155      -5.3607      2.00000
    156      -5.3313      2.00000
    157      -5.2911      2.00000
    158      -5.2785      2.00000
    159      -5.2644      2.00000
    160      -5.2488      2.00000
    161      -5.2262      2.00000
    162      -5.2032      2.00000
    163      -5.1700      2.00000
    164      -5.1420      2.00000
    165      -5.1215      2.00000
    166      -5.1091      2.00000
    167      -5.0723      2.00000
    168      -5.0654      2.00000
    169      -5.0383      2.00000
    170      -5.0236      2.00000
    171      -5.0092      2.00000
    172      -4.9759      2.00000
    173      -4.9611      2.00000
    174      -4.9195      2.00000
    175      -4.8912      2.00000
    176      -4.8608      2.00000
    177      -4.8361      2.00000
    178      -4.7975      2.00000
    179      -4.7796      2.00000
    180      -4.7518      2.00000
    181      -4.7290      2.00000
    182      -4.7090      2.00000
    183      -4.6757      2.00000
    184      -4.6680      2.00000
    185      -4.6537      2.00000
    186      -4.6261      2.00000
    187      -4.5970      2.00000
    188      -4.5706      2.00000
    189      -4.5455      2.00000
    190      -4.5227      2.00000
    191      -4.5063      2.00000
    192      -4.4749      2.00000
    193      -4.4414      2.00000
    194      -4.4091      2.00000
    195      -4.4006      2.00000
    196      -4.3553      2.00000
    197      -4.3493      2.00000
    198      -4.3365      2.00000
    199      -4.2837      2.00000
    200      -4.2470      2.00000
    201      -4.2385      2.00000
    202      -4.2263      2.00000
    203      -4.2133      2.00000
    204      -4.2026      2.00000
    205      -4.1665      2.00000
    206      -4.1361      2.00000
    207      -4.1173      2.00000
    208      -4.1016      2.00000
    209      -4.0828      2.00000
    210      -4.0648      2.00000
    211      -4.0594      2.00000
    212      -4.0430      2.00000
    213      -4.0199      2.00000
    214      -3.9805      2.00000
    215      -3.9516      2.00000
    216      -3.9349      2.00000
    217      -3.8968      2.00000
    218      -3.8847      2.00000
    219      -3.8666      2.00000
    220      -3.8540      2.00000
    221      -3.8385      2.00000
    222      -3.8221      2.00000
    223      -3.7975      2.00000
    224      -3.7741      2.00000
    225      -3.7238      2.00000
    226      -3.7147      2.00000
    227      -3.6857      2.00000
    228      -3.6773      2.00000
    229      -3.6559      2.00000
    230      -3.6282      2.00000
    231      -3.6134      2.00000
    232      -3.5905      2.00000
    233      -3.5474      2.00000
    234      -3.5247      2.00000
    235      -3.5183      2.00000
    236      -3.4867      2.00000
    237      -3.4749      2.00000
    238      -3.4550      2.00000
    239      -3.4256      2.00000
    240      -3.3997      2.00000
    241      -3.3587      2.00000
    242      -3.3301      2.00000
    243      -3.2932      2.00000
    244      -3.2728      2.00000
    245      -3.2623      2.00000
    246      -3.2488      2.00000
    247      -3.2279      2.00000
    248      -3.1841      2.00000
    249      -3.1738      2.00000
    250      -3.1620      2.00000
    251      -3.1386      2.00000
    252      -3.1215      2.00000
    253      -3.1086      2.00000
    254      -3.0829      2.00000
    255      -3.0778      2.00000
    256      -3.0477      2.00000
    257      -3.0402      2.00000
    258      -3.0181      2.00000
    259      -3.0041      2.00000
    260      -2.9934      2.00000
    261      -2.9579      2.00000
    262      -2.9291      2.00000
    263      -2.9112      2.00000
    264      -2.8865      2.00000
    265      -2.8618      2.00000
    266      -2.8270      2.00000
    267      -2.8208      2.00000
    268      -2.7840      2.00000
    269      -2.7312      2.00000
    270      -2.7086      2.00000
    271      -2.6959      2.00000
    272      -2.6857      2.00000
    273      -2.6300      2.00000
    274      -2.5960      2.00000
    275      -2.5789      2.00000
    276      -2.5263      2.00000
    277      -2.5204      2.00000
    278      -2.4739      2.00001
    279      -2.3095      2.00144
    280      -1.9559      1.99709
    281       2.9890     -0.00000
    282       3.5008     -0.00000
    283       3.5845      0.00000
    284       3.7415      0.00000
    285       4.0286      0.00000
    286       4.1929      0.00000
    287       4.4591      0.00000
    288       4.6317      0.00000
    289       4.7033      0.00000
    290       4.7100      0.00000
    291       4.8290      0.00000
    292       4.8445      0.00000
    293       4.9386      0.00000
    294       5.0726      0.00000
    295       5.2001      0.00000
    296       5.2863      0.00000
    297       5.4511      0.00000
    298       5.5138      0.00000
    299       5.5701      0.00000
    300       5.5995      0.00000
    301       5.6648      0.00000
    302       5.7266      0.00000
    303       5.7473      0.00000
    304       5.8378      0.00000
    305       5.9328      0.00000
    306       5.9867      0.00000
    307       6.0676      0.00000
    308       6.0857      0.00000
    309       6.1098      0.00000
    310       6.1386      0.00000
    311       6.1553      0.00000
    312       6.1983      0.00000
    313       6.2823      0.00000
    314       6.3240      0.00000
    315       6.3852      0.00000
    316       6.4226      0.00000
    317       6.4592      0.00000
    318       6.4914      0.00000
    319       6.5074      0.00000
    320       6.5388      0.00000
    321       6.5832      0.00000
    322       6.5971      0.00000
    323       6.6396      0.00000
    324       6.6882      0.00000
    325       6.7529      0.00000
    326       6.7759      0.00000
    327       6.7950      0.00000
    328       6.8069      0.00000
    329       6.8256      0.00000
    330       6.8535      0.00000
    331       6.8717      0.00000
    332       6.8864      0.00000
    333       6.8951      0.00000
    334       6.9232      0.00000
    335       6.9546      0.00000
    336       6.9676      0.00000
    337       6.9856      0.00000
    338       7.0525      0.00000
    339       7.0721      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1803      2.00000
      2     -21.7053      2.00000
      3     -21.6593      2.00000
      4     -21.5945      2.00000
      5     -21.5326      2.00000
      6     -21.4949      2.00000
      7     -21.4619      2.00000
      8     -21.3519      2.00000
      9     -21.3186      2.00000
     10     -21.3068      2.00000
     11     -21.2866      2.00000
     12     -21.2755      2.00000
     13     -21.2603      2.00000
     14     -21.2381      2.00000
     15     -21.2277      2.00000
     16     -21.2036      2.00000
     17     -21.0586      2.00000
     18     -20.9247      2.00000
     19     -20.9033      2.00000
     20     -20.7988      2.00000
     21     -20.7551      2.00000
     22     -20.6840      2.00000
     23     -20.6406      2.00000
     24     -20.6000      2.00000
     25     -20.5668      2.00000
     26     -20.5480      2.00000
     27     -20.5234      2.00000
     28     -20.5171      2.00000
     29     -20.4089      2.00000
     30     -20.3873      2.00000
     31     -20.3393      2.00000
     32     -20.2846      2.00000
     33     -20.2687      2.00000
     34     -20.2432      2.00000
     35     -20.1858      2.00000
     36     -20.1332      2.00000
     37     -20.0848      2.00000
     38     -20.0436      2.00000
     39     -20.0431      2.00000
     40     -20.0083      2.00000
     41     -19.9717      2.00000
     42     -19.9562      2.00000
     43     -19.9301      2.00000
     44     -19.9044      2.00000
     45     -19.8785      2.00000
     46     -19.8647      2.00000
     47     -19.8510      2.00000
     48     -19.8326      2.00000
     49     -19.8231      2.00000
     50     -19.8122      2.00000
     51     -19.7982      2.00000
     52     -19.7938      2.00000
     53     -19.7906      2.00000
     54     -19.7729      2.00000
     55     -19.7632      2.00000
     56     -19.7482      2.00000
     57     -19.7302      2.00000
     58     -19.7170      2.00000
     59     -19.7134      2.00000
     60     -19.7065      2.00000
     61     -19.6997      2.00000
     62     -19.6898      2.00000
     63     -19.6864      2.00000
     64     -19.6849      2.00000
     65     -19.6704      2.00000
     66     -19.6640      2.00000
     67     -19.6590      2.00000
     68     -19.5725      2.00000
     69     -19.3592      2.00000
     70     -19.0201      2.00000
     71     -11.4127      2.00000
     72     -11.3473      2.00000
     73     -11.1040      2.00000
     74     -10.9909      2.00000
     75     -10.7855      2.00000
     76     -10.6627      2.00000
     77     -10.6126      2.00000
     78     -10.5377      2.00000
     79     -10.5153      2.00000
     80     -10.4845      2.00000
     81     -10.4616      2.00000
     82     -10.4308      2.00000
     83     -10.3742      2.00000
     84     -10.3662      2.00000
     85      -9.9983      2.00000
     86      -9.9746      2.00000
     87      -9.9502      2.00000
     88      -9.6565      2.00000
     89      -9.6125      2.00000
     90      -9.2117      2.00000
     91      -9.1964      2.00000
     92      -9.1682      2.00000
     93      -9.1440      2.00000
     94      -9.1177      2.00000
     95      -9.0889      2.00000
     96      -9.0672      2.00000
     97      -9.0248      2.00000
     98      -8.9213      2.00000
     99      -8.7854      2.00000
    100      -8.7047      2.00000
    101      -8.5536      2.00000
    102      -8.5343      2.00000
    103      -8.4884      2.00000
    104      -8.4593      2.00000
    105      -8.3902      2.00000
    106      -8.3247      2.00000
    107      -8.2851      2.00000
    108      -8.2130      2.00000
    109      -8.1972      2.00000
    110      -8.0909      2.00000
    111      -8.0501      2.00000
    112      -8.0453      2.00000
    113      -8.0219      2.00000
    114      -7.9500      2.00000
    115      -7.9044      2.00000
    116      -7.8873      2.00000
    117      -7.8647      2.00000
    118      -7.8220      2.00000
    119      -7.8143      2.00000
    120      -7.7999      2.00000
    121      -7.7645      2.00000
    122      -7.7279      2.00000
    123      -7.6945      2.00000
    124      -7.6556      2.00000
    125      -7.6274      2.00000
    126      -7.6246      2.00000
    127      -7.6145      2.00000
    128      -7.5725      2.00000
    129      -7.5365      2.00000
    130      -7.5163      2.00000
    131      -7.5077      2.00000
    132      -7.4868      2.00000
    133      -7.4220      2.00000
    134      -7.3985      2.00000
    135      -7.3831      2.00000
    136      -7.3644      2.00000
    137      -7.2307      2.00000
    138      -7.0212      2.00000
    139      -6.9260      2.00000
    140      -6.8826      2.00000
    141      -6.7134      2.00000
    142      -6.3560      2.00000
    143      -5.9519      2.00000
    144      -5.7820      2.00000
    145      -5.6940      2.00000
    146      -5.5932      2.00000
    147      -5.5883      2.00000
    148      -5.5726      2.00000
    149      -5.5290      2.00000
    150      -5.5106      2.00000
    151      -5.4876      2.00000
    152      -5.4606      2.00000
    153      -5.4414      2.00000
    154      -5.4297      2.00000
    155      -5.4007      2.00000
    156      -5.3872      2.00000
    157      -5.3698      2.00000
    158      -5.3334      2.00000
    159      -5.2791      2.00000
    160      -5.2161      2.00000
    161      -5.2102      2.00000
    162      -5.1699      2.00000
    163      -5.1436      2.00000
    164      -5.1370      2.00000
    165      -5.1164      2.00000
    166      -5.0844      2.00000
    167      -5.0727      2.00000
    168      -5.0440      2.00000
    169      -5.0167      2.00000
    170      -5.0074      2.00000
    171      -4.9853      2.00000
    172      -4.9595      2.00000
    173      -4.9421      2.00000
    174      -4.8940      2.00000
    175      -4.8703      2.00000
    176      -4.8378      2.00000
    177      -4.8307      2.00000
    178      -4.8079      2.00000
    179      -4.8007      2.00000
    180      -4.7765      2.00000
    181      -4.7411      2.00000
    182      -4.7236      2.00000
    183      -4.7042      2.00000
    184      -4.6957      2.00000
    185      -4.6825      2.00000
    186      -4.6487      2.00000
    187      -4.6297      2.00000
    188      -4.6000      2.00000
    189      -4.5745      2.00000
    190      -4.5300      2.00000
    191      -4.5198      2.00000
    192      -4.4944      2.00000
    193      -4.4858      2.00000
    194      -4.4560      2.00000
    195      -4.4151      2.00000
    196      -4.3972      2.00000
    197      -4.3760      2.00000
    198      -4.3582      2.00000
    199      -4.2714      2.00000
    200      -4.2436      2.00000
    201      -4.2229      2.00000
    202      -4.1969      2.00000
    203      -4.1756      2.00000
    204      -4.1643      2.00000
    205      -4.1558      2.00000
    206      -4.1429      2.00000
    207      -4.1113      2.00000
    208      -4.0827      2.00000
    209      -4.0667      2.00000
    210      -4.0544      2.00000
    211      -4.0343      2.00000
    212      -4.0158      2.00000
    213      -4.0061      2.00000
    214      -3.9864      2.00000
    215      -3.9689      2.00000
    216      -3.9328      2.00000
    217      -3.9067      2.00000
    218      -3.9007      2.00000
    219      -3.8863      2.00000
    220      -3.8599      2.00000
    221      -3.8442      2.00000
    222      -3.8278      2.00000
    223      -3.7660      2.00000
    224      -3.7556      2.00000
    225      -3.7433      2.00000
    226      -3.7235      2.00000
    227      -3.6931      2.00000
    228      -3.6786      2.00000
    229      -3.6369      2.00000
    230      -3.6270      2.00000
    231      -3.5925      2.00000
    232      -3.5627      2.00000
    233      -3.5465      2.00000
    234      -3.5280      2.00000
    235      -3.4775      2.00000
    236      -3.4521      2.00000
    237      -3.4355      2.00000
    238      -3.4290      2.00000
    239      -3.3766      2.00000
    240      -3.3765      2.00000
    241      -3.3265      2.00000
    242      -3.3020      2.00000
    243      -3.2953      2.00000
    244      -3.2920      2.00000
    245      -3.2696      2.00000
    246      -3.2541      2.00000
    247      -3.2335      2.00000
    248      -3.2172      2.00000
    249      -3.2108      2.00000
    250      -3.1648      2.00000
    251      -3.1611      2.00000
    252      -3.1493      2.00000
    253      -3.1253      2.00000
    254      -3.0978      2.00000
    255      -3.0916      2.00000
    256      -3.0883      2.00000
    257      -3.0492      2.00000
    258      -3.0289      2.00000
    259      -2.9950      2.00000
    260      -2.9758      2.00000
    261      -2.9621      2.00000
    262      -2.9598      2.00000
    263      -2.9272      2.00000
    264      -2.9014      2.00000
    265      -2.8977      2.00000
    266      -2.8334      2.00000
    267      -2.8034      2.00000
    268      -2.7612      2.00000
    269      -2.7416      2.00000
    270      -2.6981      2.00000
    271      -2.6970      2.00000
    272      -2.6842      2.00000
    273      -2.6632      2.00000
    274      -2.6207      2.00000
    275      -2.5260      2.00000
    276      -2.5043      2.00001
    277      -2.4986      2.00001
    278      -2.4866      2.00001
    279      -2.3372      2.00073
    280      -1.9576      2.00094
    281       3.1796     -0.00000
    282       3.3800     -0.00000
    283       3.5574      0.00000
    284       3.5861      0.00000
    285       4.0652      0.00000
    286       4.1637      0.00000
    287       4.4274      0.00000
    288       4.6058      0.00000
    289       4.6616      0.00000
    290       4.6952      0.00000
    291       4.8101      0.00000
    292       4.8385      0.00000
    293       4.9785      0.00000
    294       5.1942      0.00000
    295       5.3212      0.00000
    296       5.3966      0.00000
    297       5.4425      0.00000
    298       5.5579      0.00000
    299       5.5918      0.00000
    300       5.6224      0.00000
    301       5.6402      0.00000
    302       5.7231      0.00000
    303       5.7412      0.00000
    304       5.7772      0.00000
    305       5.8483      0.00000
    306       5.8616      0.00000
    307       5.9626      0.00000
    308       6.0343      0.00000
    309       6.1495      0.00000
    310       6.1737      0.00000
    311       6.2222      0.00000
    312       6.2580      0.00000
    313       6.2970      0.00000
    314       6.3288      0.00000
    315       6.3966      0.00000
    316       6.4298      0.00000
    317       6.4439      0.00000
    318       6.4730      0.00000
    319       6.4994      0.00000
    320       6.5210      0.00000
    321       6.5480      0.00000
    322       6.5759      0.00000
    323       6.6039      0.00000
    324       6.6356      0.00000
    325       6.6752      0.00000
    326       6.7148      0.00000
    327       6.7467      0.00000
    328       6.7972      0.00000
    329       6.8176      0.00000
    330       6.8503      0.00000
    331       6.8693      0.00000
    332       6.9195      0.00000
    333       6.9275      0.00000
    334       6.9738      0.00000
    335       7.0199      0.00000
    336       7.0380      0.00000
    337       7.0616      0.00000
    338       7.0815      0.00000
    339       7.0961      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1640      2.00000
      2     -21.6576      2.00000
      3     -21.6069      2.00000
      4     -21.5693      2.00000
      5     -21.5456      2.00000
      6     -21.5053      2.00000
      7     -21.4882      2.00000
      8     -21.4575      2.00000
      9     -21.4425      2.00000
     10     -21.3967      2.00000
     11     -21.3403      2.00000
     12     -21.2891      2.00000
     13     -21.2368      2.00000
     14     -21.1859      2.00000
     15     -21.1190      2.00000
     16     -21.1062      2.00000
     17     -20.9851      2.00000
     18     -20.9711      2.00000
     19     -20.9168      2.00000
     20     -20.8241      2.00000
     21     -20.8122      2.00000
     22     -20.7496      2.00000
     23     -20.7045      2.00000
     24     -20.6021      2.00000
     25     -20.5787      2.00000
     26     -20.5532      2.00000
     27     -20.4300      2.00000
     28     -20.4051      2.00000
     29     -20.3908      2.00000
     30     -20.3525      2.00000
     31     -20.2950      2.00000
     32     -20.2506      2.00000
     33     -20.2052      2.00000
     34     -20.1604      2.00000
     35     -20.1348      2.00000
     36     -20.1161      2.00000
     37     -20.1071      2.00000
     38     -20.0914      2.00000
     39     -20.0768      2.00000
     40     -20.0553      2.00000
     41     -20.0137      2.00000
     42     -19.9677      2.00000
     43     -19.9359      2.00000
     44     -19.9124      2.00000
     45     -19.8818      2.00000
     46     -19.8677      2.00000
     47     -19.8510      2.00000
     48     -19.8357      2.00000
     49     -19.8158      2.00000
     50     -19.8112      2.00000
     51     -19.8069      2.00000
     52     -19.8042      2.00000
     53     -19.7943      2.00000
     54     -19.7712      2.00000
     55     -19.7677      2.00000
     56     -19.7594      2.00000
     57     -19.7495      2.00000
     58     -19.7409      2.00000
     59     -19.7321      2.00000
     60     -19.7276      2.00000
     61     -19.7015      2.00000
     62     -19.6871      2.00000
     63     -19.6837      2.00000
     64     -19.6796      2.00000
     65     -19.6759      2.00000
     66     -19.6647      2.00000
     67     -19.6549      2.00000
     68     -19.5710      2.00000
     69     -19.3582      2.00000
     70     -19.0227      2.00000
     71     -11.2216      2.00000
     72     -11.1119      2.00000
     73     -11.0551      2.00000
     74     -11.0155      2.00000
     75     -10.9808      2.00000
     76     -10.8053      2.00000
     77     -10.7802      2.00000
     78     -10.6874      2.00000
     79     -10.6142      2.00000
     80     -10.5997      2.00000
     81     -10.4724      2.00000
     82     -10.3653      2.00000
     83     -10.2694      2.00000
     84     -10.2079      2.00000
     85     -10.0406      2.00000
     86      -9.8695      2.00000
     87      -9.7439      2.00000
     88      -9.6720      2.00000
     89      -9.6235      2.00000
     90      -9.4042      2.00000
     91      -9.3478      2.00000
     92      -9.2666      2.00000
     93      -9.1442      2.00000
     94      -9.0505      2.00000
     95      -9.0167      2.00000
     96      -8.9732      2.00000
     97      -8.8802      2.00000
     98      -8.8154      2.00000
     99      -8.7073      2.00000
    100      -8.6928      2.00000
    101      -8.6532      2.00000
    102      -8.5916      2.00000
    103      -8.5193      2.00000
    104      -8.4956      2.00000
    105      -8.4120      2.00000
    106      -8.3831      2.00000
    107      -8.3743      2.00000
    108      -8.2875      2.00000
    109      -8.2244      2.00000
    110      -8.1070      2.00000
    111      -8.0175      2.00000
    112      -7.9957      2.00000
    113      -7.9875      2.00000
    114      -7.9029      2.00000
    115      -7.8594      2.00000
    116      -7.8542      2.00000
    117      -7.8220      2.00000
    118      -7.8108      2.00000
    119      -7.7883      2.00000
    120      -7.7661      2.00000
    121      -7.7461      2.00000
    122      -7.7305      2.00000
    123      -7.6996      2.00000
    124      -7.6839      2.00000
    125      -7.6494      2.00000
    126      -7.6419      2.00000
    127      -7.6108      2.00000
    128      -7.5828      2.00000
    129      -7.5691      2.00000
    130      -7.5311      2.00000
    131      -7.5021      2.00000
    132      -7.4789      2.00000
    133      -7.4285      2.00000
    134      -7.4093      2.00000
    135      -7.3947      2.00000
    136      -7.3768      2.00000
    137      -7.3173      2.00000
    138      -7.0136      2.00000
    139      -6.9120      2.00000
    140      -6.8448      2.00000
    141      -6.7031      2.00000
    142      -6.4047      2.00000
    143      -5.8685      2.00000
    144      -5.7697      2.00000
    145      -5.6529      2.00000
    146      -5.6408      2.00000
    147      -5.6199      2.00000
    148      -5.5869      2.00000
    149      -5.5320      2.00000
    150      -5.5259      2.00000
    151      -5.4704      2.00000
    152      -5.4383      2.00000
    153      -5.4239      2.00000
    154      -5.4015      2.00000
    155      -5.3715      2.00000
    156      -5.3551      2.00000
    157      -5.3360      2.00000
    158      -5.2846      2.00000
    159      -5.2580      2.00000
    160      -5.2410      2.00000
    161      -5.2352      2.00000
    162      -5.1989      2.00000
    163      -5.1601      2.00000
    164      -5.1527      2.00000
    165      -5.1372      2.00000
    166      -5.1234      2.00000
    167      -5.0972      2.00000
    168      -5.0858      2.00000
    169      -5.0381      2.00000
    170      -5.0239      2.00000
    171      -4.9692      2.00000
    172      -4.9524      2.00000
    173      -4.9169      2.00000
    174      -4.8856      2.00000
    175      -4.8776      2.00000
    176      -4.8506      2.00000
    177      -4.8306      2.00000
    178      -4.8209      2.00000
    179      -4.7939      2.00000
    180      -4.7924      2.00000
    181      -4.7495      2.00000
    182      -4.7398      2.00000
    183      -4.7163      2.00000
    184      -4.7082      2.00000
    185      -4.6730      2.00000
    186      -4.6528      2.00000
    187      -4.6227      2.00000
    188      -4.5938      2.00000
    189      -4.5696      2.00000
    190      -4.5495      2.00000
    191      -4.5199      2.00000
    192      -4.4880      2.00000
    193      -4.4735      2.00000
    194      -4.4458      2.00000
    195      -4.3492      2.00000
    196      -4.3374      2.00000
    197      -4.3296      2.00000
    198      -4.2906      2.00000
    199      -4.2682      2.00000
    200      -4.2471      2.00000
    201      -4.2113      2.00000
    202      -4.1950      2.00000
    203      -4.1839      2.00000
    204      -4.1522      2.00000
    205      -4.1442      2.00000
    206      -4.1198      2.00000
    207      -4.0915      2.00000
    208      -4.0875      2.00000
    209      -4.0615      2.00000
    210      -4.0409      2.00000
    211      -4.0294      2.00000
    212      -4.0189      2.00000
    213      -3.9834      2.00000
    214      -3.9676      2.00000
    215      -3.9495      2.00000
    216      -3.9338      2.00000
    217      -3.9189      2.00000
    218      -3.8778      2.00000
    219      -3.8715      2.00000
    220      -3.8614      2.00000
    221      -3.8482      2.00000
    222      -3.8274      2.00000
    223      -3.7982      2.00000
    224      -3.7893      2.00000
    225      -3.7788      2.00000
    226      -3.7600      2.00000
    227      -3.7396      2.00000
    228      -3.7278      2.00000
    229      -3.7070      2.00000
    230      -3.6719      2.00000
    231      -3.6347      2.00000
    232      -3.5991      2.00000
    233      -3.5872      2.00000
    234      -3.5161      2.00000
    235      -3.4947      2.00000
    236      -3.4684      2.00000
    237      -3.4408      2.00000
    238      -3.4060      2.00000
    239      -3.3914      2.00000
    240      -3.3716      2.00000
    241      -3.3615      2.00000
    242      -3.3533      2.00000
    243      -3.3234      2.00000
    244      -3.2725      2.00000
    245      -3.2475      2.00000
    246      -3.2397      2.00000
    247      -3.2363      2.00000
    248      -3.1982      2.00000
    249      -3.1532      2.00000
    250      -3.1417      2.00000
    251      -3.1154      2.00000
    252      -3.0987      2.00000
    253      -3.0850      2.00000
    254      -3.0736      2.00000
    255      -3.0642      2.00000
    256      -3.0492      2.00000
    257      -3.0323      2.00000
    258      -3.0204      2.00000
    259      -2.9986      2.00000
    260      -2.9901      2.00000
    261      -2.9774      2.00000
    262      -2.9548      2.00000
    263      -2.9196      2.00000
    264      -2.9018      2.00000
    265      -2.8482      2.00000
    266      -2.8316      2.00000
    267      -2.8248      2.00000
    268      -2.8001      2.00000
    269      -2.7636      2.00000
    270      -2.7247      2.00000
    271      -2.6796      2.00000
    272      -2.6783      2.00000
    273      -2.6347      2.00000
    274      -2.6196      2.00000
    275      -2.5887      2.00000
    276      -2.5560      2.00000
    277      -2.5222      2.00000
    278      -2.4818      2.00001
    279      -2.3388      2.00071
    280      -1.9555      1.99634
    281       3.3852     -0.00000
    282       3.6658      0.00000
    283       3.9016      0.00000
    284       3.9617      0.00000
    285       4.0000      0.00000
    286       4.0231      0.00000
    287       4.0782      0.00000
    288       4.2918      0.00000
    289       4.4965      0.00000
    290       4.5559      0.00000
    291       4.6895      0.00000
    292       4.7292      0.00000
    293       4.8482      0.00000
    294       4.9900      0.00000
    295       5.0736      0.00000
    296       5.2135      0.00000
    297       5.2831      0.00000
    298       5.3684      0.00000
    299       5.4523      0.00000
    300       5.5445      0.00000
    301       5.6189      0.00000
    302       5.7599      0.00000
    303       5.8167      0.00000
    304       5.8828      0.00000
    305       5.9770      0.00000
    306       6.0948      0.00000
    307       6.1246      0.00000
    308       6.1821      0.00000
    309       6.2481      0.00000
    310       6.2530      0.00000
    311       6.3492      0.00000
    312       6.3820      0.00000
    313       6.4169      0.00000
    314       6.4467      0.00000
    315       6.4685      0.00000
    316       6.4936      0.00000
    317       6.5276      0.00000
    318       6.5483      0.00000
    319       6.5797      0.00000
    320       6.5994      0.00000
    321       6.6354      0.00000
    322       6.6574      0.00000
    323       6.6789      0.00000
    324       6.7506      0.00000
    325       6.7664      0.00000
    326       6.7744      0.00000
    327       6.8146      0.00000
    328       6.8159      0.00000
    329       6.8567      0.00000
    330       6.8841      0.00000
    331       6.9137      0.00000
    332       6.9278      0.00000
    333       6.9442      0.00000
    334       6.9639      0.00000
    335       6.9872      0.00000
    336       7.0132      0.00000
    337       7.0531      0.00000
    338       7.0639      0.00000
    339       7.1121      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
 19.198  26.790  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.790  37.389  -0.003  -0.001  -0.001  -0.005  -0.003  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.985  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.985  -0.000
 -0.001  -0.001   0.000  -0.000   4.281   0.000  -0.000   7.985
 -0.004  -0.005   7.985  -0.000   0.000  14.902  -0.001   0.000
 -0.002  -0.003  -0.000   7.985  -0.000  -0.001  14.901  -0.001
 -0.002  -0.003   0.000  -0.000   7.985   0.000  -0.001  14.901
 total augmentation occupancy for first ion, spin component:           1
 13.358  -7.079   0.199   0.008   0.075  -0.081  -0.005  -0.033
 -7.079   3.882  -0.117  -0.004  -0.042   0.047   0.003   0.019
  0.199  -0.117   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.008  -0.004   0.059   6.441   0.021  -0.016  -2.147  -0.009
  0.075  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.005   0.003  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57645.84424 57523.85738-69021.02204   -30.20433   360.24746   -92.82525
  Hartree 67698.56873 67313.96337-56861.43654    19.87018   395.86483   -52.43092
  E(xc)   -2610.70716 -2609.31837 -2610.20513     0.69791    -0.14105    -0.25895
  Local  ************************117986.91498    29.76745  -773.80428   115.56312
  n-local  -802.31245  -795.19240  -782.51689   -10.11242    -3.98523     0.37273
  augment   336.39777   332.14991   329.76304     0.02653     1.46981     1.80671
  Kinetic 10541.60507 10475.40885 10431.50495    -0.24242    22.24270    25.21212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.4895880    -23.1269934    -43.4004331      9.8029033      1.8942546     -2.5604417
  in kB      -13.3169711    -16.6570235    -31.2587990      7.0604591      1.3643210     -1.8441367
  external PRESSURE =     -20.4109312 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
 -----------------------------------------------------------------------------------------------
   0.464E+01 0.109E+02 0.738E+02   -.418E+01 -.100E+02 -.735E+02   -.445E+00 -.736E+00 -.937E-01   -.120E-01 -.140E-01 -.352E-01
   0.233E+01 0.776E+01 0.232E+03   -.249E+01 -.754E+01 -.231E+03   0.821E-01 -.266E+00 -.374E+00   0.634E-02 -.594E-02 -.326E-01
   0.439E+02 0.575E+02 -.456E+03   -.436E+02 -.584E+02 0.456E+03   -.281E+00 0.888E+00 0.179E+00   0.156E-01 -.541E-01 0.149E+00
   0.231E+01 -.918E+01 0.508E+03   -.264E+01 0.118E+02 -.509E+03   0.328E+00 -.270E+01 0.139E+01   -.611E-02 0.935E-02 -.530E-01
   0.167E+02 -.139E+01 -.768E+02   -.139E+02 0.244E+01 0.775E+02   -.261E+01 -.595E+00 -.971E+00   -.619E-01 -.912E-02 -.454E-01
   0.818E+01 0.269E+00 0.375E+03   -.799E+01 -.987E-01 -.376E+03   -.195E+00 -.160E+00 0.222E+00   0.256E-02 0.971E-04 -.391E-01
   -.759E+01 0.312E+01 -.214E+03   0.113E+01 -.890E+00 0.215E+03   0.632E+01 -.245E+01 -.131E+01   0.814E-01 0.511E-01 0.547E-01
   -.229E+00 0.136E+00 0.747E+02   0.125E+00 -.313E+00 -.743E+02   0.833E-02 -.379E-01 -.263E-01   -.351E-02 0.236E-01 -.395E-01
   -.278E+00 0.566E+01 0.228E+03   0.173E+00 -.531E+01 -.227E+03   0.822E-01 -.356E+00 -.306E+00   0.588E-02 0.553E-02 -.311E-01
   0.291E+02 -.701E+02 -.456E+03   -.307E+02 0.684E+02 0.454E+03   0.183E+01 0.155E+01 0.221E+01   0.271E-01 0.198E-01 0.122E+00
   0.309E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.248E+00 -.263E+01 0.153E+01   -.745E-02 0.894E-02 -.504E-01
   0.106E+02 0.324E+01 -.102E+03   -.100E+02 -.364E+01 0.102E+03   -.272E+00 0.249E+00 0.689E+00   -.146E-01 -.725E-03 0.731E-03
   0.665E+01 -.217E+01 0.374E+03   -.658E+01 0.217E+01 -.374E+03   -.773E-01 -.264E-01 0.315E+00   0.229E-02 0.301E-03 -.339E-01
   0.462E+01 0.204E+02 -.268E+03   -.382E+01 -.191E+02 0.270E+03   -.810E+00 -.129E+01 -.162E+01   0.187E-01 -.299E-01 0.438E-01
   -.386E+01 -.168E+01 0.816E+02   0.391E+01 0.125E+01 -.819E+02   -.340E-01 0.400E+00 0.193E+00   0.109E-01 -.801E-02 -.229E-01
   -.650E+01 0.636E+01 0.227E+03   0.650E+01 -.605E+01 -.227E+03   0.769E-01 -.320E+00 0.180E+00   -.339E-02 -.561E-02 -.247E-01
   -.445E+02 0.905E+02 -.493E+03   0.417E+02 -.862E+02 0.490E+03   0.286E+01 -.423E+01 0.235E+01   -.133E-01 -.950E-02 0.101E+00
   -.584E+01 -.438E+01 0.511E+03   0.545E+01 0.714E+01 -.513E+03   0.444E+00 -.281E+01 0.149E+01   -.359E-02 0.833E-02 -.508E-01
   0.109E+01 -.164E+02 -.644E+02   -.181E+01 0.176E+02 0.642E+02   0.471E+00 -.335E+00 0.133E+00   0.245E-01 0.143E-01 0.532E-02
   -.127E+01 0.691E+00 0.381E+03   0.132E+01 -.680E+00 -.381E+03   -.207E-01 0.344E-01 -.401E+00   -.926E-03 -.323E-02 -.373E-01
   -.963E+01 -.228E+02 -.228E+03   0.125E+02 0.225E+02 0.226E+03   -.302E+01 0.309E+00 0.148E+01   -.299E-01 0.163E-01 0.441E-01
   -.282E+01 -.843E+01 0.751E+02   0.263E+01 0.747E+01 -.746E+02   0.131E+00 0.905E+00 -.280E+00   0.502E-02 0.416E-02 -.114E-01
   -.339E-01 0.453E+01 0.233E+03   0.407E+00 -.430E+01 -.233E+03   -.308E+00 -.195E+00 0.187E+00   -.745E-02 0.327E-02 -.292E-01
   -.392E+02 -.722E+02 -.465E+03   0.345E+02 0.737E+02 0.470E+03   0.496E+01 -.144E+01 -.467E+01   -.352E-01 -.235E-01 0.125E+00
   -.658E+01 -.678E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.582E+00 -.279E+01 0.151E+01   -.389E-02 0.894E-02 -.488E-01
   -.385E+01 0.357E+01 -.103E+03   0.279E+01 -.507E+01 0.101E+03   0.145E+01 0.854E+00 0.241E+01   0.174E-01 -.125E-01 0.279E-02
   -.266E+01 -.643E+01 0.385E+03   0.246E+01 0.607E+01 -.385E+03   0.208E+00 0.378E+00 -.139E+00   -.594E-03 -.403E-03 -.369E-01
   -.251E+02 0.171E+02 -.281E+03   0.224E+02 -.176E+02 0.280E+03   0.265E+01 0.548E+00 0.771E+00   -.137E-01 -.694E-02 0.472E-01
   -.270E+02 0.230E+02 -.552E+03   0.304E+02 -.227E+02 0.550E+03   -.349E+01 -.492E+00 0.255E+01   -.403E-01 0.181E-01 0.135E+00
   -.143E+02 0.685E+02 -.575E+03   0.109E+02 -.672E+02 0.572E+03   0.336E+01 -.148E+01 0.315E+01   0.334E-01 0.273E-01 0.163E+00
   0.312E+02 -.327E+02 -.578E+03   -.235E+02 0.295E+02 0.574E+03   -.798E+01 0.343E+01 0.461E+01   0.456E-01 0.136E-01 0.220E+00
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.694E-02 0.189E-02 -.142E+00
   0.518E+02 -.253E+02 -.115E+03   -.621E+02 0.375E+02 0.128E+03   0.102E+02 -.122E+02 -.130E+02   -.417E-01 -.371E-01 -.319E-01
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.175E+01 -.408E+00   -.292E-02 -.733E-02 -.520E-01
   0.858E+02 0.998E+02 -.342E+03   -.945E+02 -.110E+03 0.323E+03   0.860E+01 0.100E+02 0.191E+02   0.673E-01 -.661E-01 0.624E-01
   -.380E+02 0.794E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.658E+01 0.292E+02 -.145E+02   -.135E-01 -.195E-01 -.180E+00
   -.623E+02 -.290E+02 0.699E+02   0.807E+02 0.386E+02 -.786E+02   -.185E+02 -.971E+01 0.876E+01   -.238E-01 -.523E-01 -.116E+00
   -.857E+02 0.654E+01 0.448E+03   0.107E+03 -.911E+01 -.447E+03   -.211E+02 0.248E+01 -.217E+00   0.141E-01 0.277E-02 -.506E-01
   0.308E+02 -.208E+02 -.614E+03   -.225E+02 0.696E+01 0.631E+03   -.853E+01 0.133E+02 -.171E+02   0.119E+00 0.866E-01 0.255E+00
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.423E+01   -.111E-01 -.702E-02 -.969E-01
   0.635E+02 -.739E+01 -.914E+02   -.780E+02 0.402E+01 0.758E+02   0.139E+02 0.272E+01 0.169E+02   0.115E+00 0.192E-01 -.377E-01
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.457E+01   0.102E-01 0.894E-02 -.900E-01
   0.488E+02 -.846E+02 -.324E+03   -.540E+02 0.101E+03 0.340E+03   0.523E+01 -.163E+02 -.161E+02   -.340E-01 0.618E-01 0.323E-01
   -.214E+02 0.975E+02 0.160E+03   0.282E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.915E+01   0.606E-02 -.229E-01 -.422E-01
   0.789E+02 0.896E+02 -.861E+03   -.817E+02 -.732E+02 0.891E+03   0.306E+01 -.163E+02 -.304E+02   -.819E-01 -.686E-01 0.220E+00
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.586E+02 -.314E+03   -.656E+01 -.131E+02 0.105E+02   -.176E-01 -.136E-01 -.364E-01
   -.585E+02 0.113E+03 -.944E+03   0.626E+02 -.120E+03 0.966E+03   -.401E+01 0.713E+01 -.222E+02   -.591E-01 0.223E-01 0.215E+00
   0.896E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.874E-02 0.884E-03 -.151E+00
   0.725E+02 -.451E+02 -.692E+02   -.878E+02 0.542E+02 0.786E+02   0.152E+02 -.899E+01 -.979E+01   -.730E-01 0.463E-01 -.662E-01
   0.103E+03 -.265E+00 0.456E+03   -.127E+03 -.120E+01 -.455E+03   0.240E+02 0.153E+01 -.590E+00   -.297E-03 0.598E-02 -.456E-01
   -.670E+02 -.141E+02 -.431E+03   0.839E+02 0.184E+01 0.419E+03   -.168E+02 0.125E+02 0.124E+02   0.620E-01 0.236E-01 0.112E+00
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.586E+01 0.289E+02 -.160E+02   -.129E-01 -.264E-01 -.178E+00
   -.514E+02 -.408E+02 0.592E+02   0.659E+02 0.513E+02 -.700E+02   -.145E+02 -.105E+02 0.108E+02   -.534E-02 0.401E-01 -.322E-01
   -.892E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.447E+03   -.219E+02 0.167E+01 -.357E+00   0.917E-02 -.835E-03 -.412E-01
   -.651E+02 0.740E+02 -.700E+03   0.852E+02 -.818E+02 0.717E+03   -.202E+02 0.808E+01 -.170E+02   0.602E-01 -.940E-01 0.153E+00
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.233E+01   -.111E-01 -.654E-02 -.915E-01
   0.467E+02 0.292E+02 -.143E+03   -.583E+02 -.327E+02 0.126E+03   0.118E+02 0.358E+01 0.169E+02   0.361E-01 -.242E-01 -.166E-01
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.644E+03   0.160E+01 -.211E+02 -.391E+01   0.999E-02 0.127E-01 -.840E-01
   0.582E+02 0.105E+02 -.403E+03   -.697E+02 -.810E+01 0.420E+03   0.115E+02 -.253E+01 -.170E+02   -.367E-01 -.257E-01 0.268E-01
   -.355E+02 0.767E+02 0.131E+03   0.449E+02 -.958E+02 -.118E+03   -.935E+01 0.191E+02 -.133E+02   0.269E-01 0.178E-01 -.573E-01
   -.412E+02 -.394E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.127E-01 0.238E-01 -.487E-01
   -.110E+03 -.622E+02 -.935E+03   0.121E+03 0.695E+02 0.958E+03   -.101E+02 -.743E+01 -.233E+02   -.105E+00 -.348E-03 0.236E+00
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.663E+01 0.248E+02   0.116E-01 0.351E-02 -.151E+00
   0.533E+02 -.177E+02 -.117E+03   -.664E+02 0.315E+02 0.132E+03   0.132E+02 -.138E+02 -.146E+02   0.398E-01 -.278E-01 -.205E-01
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.120E+02   -.917E-02 -.538E-02 -.511E-01
   -.196E+02 0.112E+03 -.347E+03   0.965E+01 -.126E+03 0.328E+03   0.991E+01 0.148E+02 0.189E+02   -.925E-02 -.303E-01 0.631E-01
   -.576E+02 0.824E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   -.105E-01 -.185E-01 -.181E+00
   -.785E+02 -.455E+02 0.117E+03   0.965E+02 0.569E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   0.311E-01 -.386E-02 -.326E-01
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   -.129E-01 -.698E-02 -.422E-01
   -.740E+02 -.105E+03 -.494E+03   0.835E+02 0.129E+03 0.488E+03   -.931E+01 -.240E+02 0.567E+01   -.779E-01 0.541E-01 0.159E+00
   0.144E-01 0.701E+02 0.696E+03   0.424E+00 -.869E+02 -.700E+03   -.344E+00 0.168E+02 0.354E+01   -.201E-01 -.499E-02 -.970E-01
   0.689E+01 0.618E+02 -.126E+03   -.110E+02 -.778E+02 0.112E+03   0.543E+01 0.157E+02 0.123E+02   -.109E+00 -.326E-01 -.191E-01
   0.546E+01 -.823E+02 0.643E+03   -.828E+01 0.102E+03 -.638E+03   0.275E+01 -.197E+02 -.503E+01   0.119E-01 0.910E-02 -.832E-01
   -.900E+01 -.144E+03 -.319E+03   0.181E+01 0.165E+03 0.333E+03   0.722E+01 -.210E+02 -.139E+02   0.103E-01 0.347E-01 0.575E-01
   -.312E+02 0.591E+02 0.147E+03   0.363E+02 -.742E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   0.449E-02 -.178E-01 -.179E-01
   0.896E+01 0.210E+03 -.906E+03   -.159E+02 -.233E+03 0.921E+03   0.713E+01 0.235E+02 -.149E+02   0.333E-01 -.136E-01 0.210E+00
   -.145E+02 -.616E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.336E+01 -.163E+02 0.888E+01   0.136E-01 -.112E-01 -.417E-01
   0.781E+02 0.129E+03 -.997E+03   -.905E+02 -.132E+03 0.103E+04   0.120E+02 0.337E+01 -.292E+02   0.638E-01 0.103E-02 0.289E+00
   0.707E+02 -.470E+02 0.905E+03   -.928E+02 0.411E+02 -.929E+03   0.222E+02 0.591E+01 0.239E+02   0.137E-01 0.337E-02 -.150E+00
   0.458E+02 -.587E+02 -.110E+03   -.570E+02 0.708E+02 0.125E+03   0.110E+02 -.121E+02 -.155E+02   0.353E-01 0.287E-01 -.743E-02
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   -.139E-01 0.189E-02 -.579E-01
   -.223E+02 0.340E+01 -.490E+03   0.247E+02 -.185E+02 0.479E+03   -.234E+01 0.152E+02 0.102E+02   -.283E-01 -.592E-03 0.115E+00
   -.551E+02 0.821E+02 0.857E+03   0.508E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.167E+02   -.137E-01 -.258E-01 -.184E+00
   -.603E+02 -.363E+02 0.813E+02   0.754E+02 0.483E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   0.197E-01 0.794E-02 -.126E-01
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   -.798E-02 0.212E-02 -.285E-01
   -.107E+03 0.575E+02 -.649E+03   0.126E+03 -.647E+02 0.656E+03   -.189E+02 0.732E+01 -.740E+01   -.329E-01 -.383E-01 0.109E+00
   0.451E+01 0.491E+02 0.702E+03   -.456E+01 -.641E+02 -.706E+03   0.151E+00 0.150E+02 0.374E+01   -.186E-01 -.213E-03 -.972E-01
   0.445E+02 0.633E+02 -.180E+03   -.583E+02 -.770E+02 0.164E+03   0.131E+02 0.140E+02 0.173E+02   -.476E-01 0.101E-01 0.367E-01
   0.114E+01 -.921E+02 0.655E+03   -.331E+01 0.113E+03 -.651E+03   0.208E+01 -.205E+02 -.404E+01   0.124E-01 0.127E-01 -.799E-01
   0.248E+02 0.161E+02 -.388E+03   -.348E+02 -.949E+01 0.400E+03   0.998E+01 -.663E+01 -.123E+02   0.328E-01 -.182E-01 0.413E-01
   -.362E+02 0.228E+02 0.128E+03   0.460E+02 -.302E+02 -.113E+03   -.973E+01 0.741E+01 -.145E+02   -.972E-02 0.129E-01 -.157E-01
   0.271E+02 -.974E+02 -.629E+03   -.410E+02 0.955E+02 0.609E+03   0.140E+02 0.198E+01 0.199E+02   -.804E-02 -.252E-01 0.304E+00
   -.231E+02 -.527E+02 0.302E+03   0.288E+02 0.658E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.122E-01 0.157E-01 -.319E-01
   0.957E+02 -.151E+03 -.802E+03   -.977E+02 0.158E+03 0.810E+03   0.144E+01 -.680E+01 -.844E+01   0.106E+00 0.941E-04 0.294E+00
   0.218E+02 0.111E+03 -.932E+03   -.230E+02 -.115E+03 0.948E+03   0.109E+01 0.341E+01 -.161E+02   0.112E+00 0.127E+00 0.333E+00
   0.395E+00 0.396E+01 -.485E+03   -.219E+02 0.185E+02 0.478E+03   0.213E+02 -.224E+02 0.725E+01   0.945E-01 0.807E-01 0.147E+00
   -.885E+02 -.170E+03 -.948E+03   0.116E+03 0.163E+03 0.975E+03   -.271E+02 0.738E+01 -.269E+02   -.698E-01 -.633E-01 0.178E+00
   -.897E+02 0.908E+01 -.925E+03   0.112E+03 0.217E+02 0.935E+03   -.219E+02 -.308E+02 -.105E+02   -.304E-01 0.283E-01 0.244E+00
   0.969E+02 -.154E+03 -.711E+03   -.107E+03 0.178E+03 0.686E+03   0.103E+02 -.234E+02 0.255E+02   -.332E-01 0.239E-01 0.220E+00
   -.867E+02 0.449E+02 -.926E+03   0.663E+02 -.603E+02 0.951E+03   0.205E+02 0.156E+02 -.245E+02   -.112E+00 0.822E-01 0.123E+00
   0.137E+03 -.111E+03 -.856E+03   -.152E+03 0.982E+02 0.858E+03   0.165E+02 0.110E+02 0.209E+00   0.155E+00 -.629E-01 0.988E-01
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.274E-02 0.843E-02 -.231E-01
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.101E-01 0.696E-02 -.434E-01
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.359E-02 0.637E-02 -.251E-01
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   0.991E-02 0.500E-02 -.440E-01
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.477E+00   0.384E-02 0.991E-02 -.236E-01
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.864E-02 0.675E-02 -.456E-01
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   0.440E-02 0.974E-02 -.244E-01
   -.418E+02 -.148E+02 0.212E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.905E-02 0.570E-02 -.466E-01
   -.323E+02 0.396E+02 -.270E+02   0.379E+02 -.428E+02 0.224E+02   -.561E+01 0.314E+01 0.454E+01   0.145E-01 0.114E-02 0.122E-01
   0.454E+02 0.546E+02 -.960E+02   -.512E+02 -.592E+02 0.926E+02   0.577E+01 0.464E+01 0.334E+01   -.284E-02 -.248E-02 0.326E-01
   0.463E+02 -.780E+02 -.146E+03   -.513E+02 0.848E+02 0.145E+03   0.496E+01 -.671E+01 0.508E+00   -.143E-01 0.122E-02 0.263E-01
   -.239E+02 0.751E+02 -.162E+03   0.263E+02 -.827E+02 0.162E+03   -.237E+01 0.770E+01 -.408E+00   -.763E-02 0.174E-01 0.395E-01
   0.349E+02 -.447E+01 -.195E+03   -.395E+02 0.192E+01 0.202E+03   0.477E+01 0.249E+01 -.625E+01   0.687E-02 0.876E-02 0.201E-01
   -.925E+02 -.208E+02 -.152E+03   0.101E+03 0.232E+02 0.152E+03   -.804E+01 -.226E+01 -.359E+00   -.174E-01 0.157E-02 0.145E-01
   -.274E+02 -.190E+02 -.176E+03   0.296E+02 0.196E+02 0.179E+03   -.366E+01 0.873E-01 -.536E+01   0.267E-01 -.151E-01 -.544E-02
   0.490E+02 -.611E+02 -.113E+03   -.511E+02 0.636E+02 0.109E+03   0.211E+01 -.168E+01 0.434E+01   0.165E-01 -.461E-02 0.265E-01
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.790E+02 0.650E+02   -.355E-12 -.242E-12 0.183E-11   0.114E+03 0.789E+02 -.667E+02   0.260E+00 0.151E+00 0.173E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.002629      0.077797      0.169553
      3.61639      1.20186      7.19583        -0.063731     -0.051283      0.018945
      2.95598      0.86288     14.26322        -0.020457     -0.078348      0.161356
      0.95336      3.86737      3.50655        -0.009461     -0.033376      0.039311
      0.88511      3.71588     10.83686         0.050824      0.449342     -0.356113
      3.39957      3.60760      5.35624        -0.009670      0.009306     -0.004712
      3.35293      3.39465     12.58627        -0.055317     -0.161338     -0.125868
      1.23036      6.14443      8.94875        -0.099637     -0.191667      0.284128
      3.67381      6.07690      7.18436        -0.017707      0.003485      0.124521
      3.21585      5.77068     14.47029         0.278711     -0.118812      0.365456
      1.08088      8.72505      3.43409         0.001348     -0.008385      0.024859
      0.83505      8.52989     10.86021         0.298569     -0.153595      0.025541
      3.47900      8.48857      5.35309        -0.010829     -0.032153      0.004795
      3.34767      8.17220     12.63162         0.009251      0.034635     -0.009377
      6.06295      1.68164      9.06016         0.025875     -0.043280     -0.109336
      8.44711      0.95776      7.22042         0.072698     -0.017108     -0.014806
      7.91281      1.19096     14.45579         0.020730      0.059525      0.041307
      5.78885      3.58967      3.47989         0.045139     -0.035773      0.052542
      5.82152      4.13223     10.79981        -0.228888      0.814037     -0.100625
      8.22723      3.38064      5.37634         0.022667      0.042027     -0.007035
      8.14896      3.44176     12.55810        -0.189436      0.010081      0.033543
      6.13485      6.60862      9.02305        -0.058542     -0.052867      0.199219
      8.50944      5.88563      7.14719         0.056790      0.034654      0.104654
      7.92780      6.39301     15.26469         0.218462      0.014316      0.009499
      5.86005      8.46696      3.45793         0.045343     -0.001043      0.069910
      5.72428      9.00627     10.85230         0.396677     -0.660807      0.700292
      8.32562      8.27961      5.30484         0.002567      0.009365     -0.025737
      8.17573      8.33498     12.76915        -0.057804      0.093335     -0.007187
      9.40197      3.77798     15.24634        -0.094571     -0.083787      0.090317
      5.27553      2.16209     15.25035        -0.076559     -0.114619     -0.088789
      5.54847      5.02058     16.54043        -0.240204      0.224376      0.622067
      0.67119      0.16173      2.42132        -0.002666     -0.009860      0.002501
      0.76780      0.29346     10.27278        -0.112313      0.019337     -0.099092
      2.91128      2.35946      6.28834        -0.000374      0.029847     -0.009067
      2.94580      1.83009     12.94153        -0.009196     -0.035098      0.009649
      1.47831      2.63152      2.52086         0.017388      0.051152     -0.023279
      1.49556      2.70844      9.72226        -0.027394     -0.160697     -0.116728
      4.04844      4.78404      6.27610         0.022071     -0.094263     -0.049766
      3.48934      4.27175     13.95807        -0.065326     -0.428773     -0.362875
      4.50654      3.02370      4.31286         0.047518     -0.017777     -0.028453
      4.34341      3.66693     11.26079        -0.481886     -0.632427      1.303283
      2.14386      4.25717      4.55451        -0.058763      0.021558     -0.021437
      1.91172      3.96163     12.04013        -0.043442      0.044206     -0.087835
      2.57870      0.69806      8.34730         0.042937     -0.004714     -0.060880
      1.46753      0.69911     14.92612         0.178369      0.039538     -0.047059
      0.11021      1.42344      7.87481        -0.053118      0.022893     -0.070185
      8.73101      2.25008     15.42445         0.007039      0.063945     -0.014639
      0.46855      5.08377      2.57039         0.004262     -0.000585      0.006748
      0.66453      5.14960     10.10374        -0.251230      0.163314     -0.453323
      2.97805      7.24526      6.28421        -0.020144      0.068781     -0.050022
      3.69533      6.70685     13.22451         0.166581      0.197469     -0.257880
      1.58928      7.44464      2.49881         0.014785      0.008758     -0.020002
      1.37728      7.59736      9.65529        -0.026745      0.093465     -0.016514
      4.08337      9.68223      6.28579         0.020963     -0.052083     -0.023331
      3.65082      9.19588     13.85234        -0.023817      0.179302      0.098872
      4.61780      7.90053      4.34818         0.033313      0.005064     -0.013455
      4.25961      8.49336     11.33067         0.210503     -0.009730     -0.179499
      2.24916      9.12422      4.50229        -0.042059      0.022651     -0.014455
      1.79928      8.42219     12.17196         0.054090     -0.103744      0.005241
      2.67365      5.63953      8.39714         0.070906      0.018991     -0.100488
      0.25361      6.27231      7.66067        -0.025871      0.058731     -0.112398
      8.98473      5.25164     15.90526         0.125733     -0.172978      0.018676
      5.41072      9.63904      2.44869         0.013914     -0.008995     -0.005736
      5.58200      0.79556     10.34351         0.081253     -0.038742      0.197452
      7.93904      1.91280      6.00913        -0.030897      0.044939     -0.005878
      7.64038      1.95460     13.02595        -0.025682      0.003031      0.020080
      6.31234      2.32119      2.53686        -0.012158      0.036879     -0.023574
      6.39338      3.17739      9.61049         0.079267     -0.075460      0.140053
      8.53974      4.34863      6.64330        -0.013036     -0.107820     -0.075274
      8.96685      4.18024     13.72717         0.067258      0.034104     -0.023870
      9.47558      3.22251      4.35528         0.073315     -0.024364     -0.038493
      9.19630      3.19497     11.41241         1.216787     -0.319498     -1.870104
      6.95325      3.96298      4.55802        -0.065864      0.014094     -0.027428
      6.85688      4.25153     12.05343         0.034222     -0.023431     -0.024928
      7.36775      0.96360      8.43014        -0.067630      0.020185      0.031425
      6.48566      0.99838     15.26506         0.210902      0.078544      0.063240
      4.92637      1.82554      7.91693         0.046096      0.011746      0.035683
      3.84549      1.44866     15.51882        -0.364789     -0.138741     -0.088507
      5.37401      4.77851      2.47698        -0.000061      0.012638     -0.028699
      5.70209      5.65574     10.26315        -0.190655      0.088037     -0.374389
      8.02405      6.79255      5.89061        -0.035072      0.057011     -0.039289
      8.12771      6.99494     13.72951         0.019938      0.065696     -0.152964
      6.35244      7.18407      2.51896         0.015348      0.029659     -0.027339
      6.29235      8.10836      9.62738        -0.004818      0.092739     -0.102582
      8.64195      9.21814      6.59683         0.008758     -0.050897     -0.026181
      8.63393      9.53667     13.90826        -0.169247      0.062902      0.092139
      9.57290      8.14634      4.28435         0.082860     -0.023544     -0.025689
      9.10077      8.08767     11.38626        -0.752902      0.320554      1.752602
      7.05564      8.87635      4.48975        -0.081807      0.040781     -0.046512
      6.73399      8.84026     12.16533         0.009594     -0.038326     -0.023810
      7.53745      6.07474      8.42896         0.000556     -0.016556     -0.051617
      6.48520      5.68391     15.35829         0.159859      0.041832     -0.411176
      5.04257      6.65376      7.83014        -0.021019      0.017070     -0.092491
      4.12364      5.78482     15.86219        -0.461126      0.264402     -0.207484
      5.37436      3.41934     16.24084        -0.038172     -0.437088     -0.062677
      5.27573      2.62060     13.66800        -0.058831      0.202499     -0.260830
      8.07782      7.58653     16.36771         0.151348      0.228625      0.214889
      1.18152      3.56648     15.76732        -0.012655     -0.002055     -0.015876
      1.69701      6.29454     14.72587         0.010251      0.129115      0.220232
      6.51987      4.88002     17.90307        -0.004509      0.234932      0.165171
      4.30684      5.98929     18.08943         1.471082     -1.769135      2.112883
      0.97890      1.10553      2.51757        -0.000943     -0.025406     -0.009140
      1.91994      2.91559      1.70414        -0.003968     -0.024083      0.023921
      0.90863      5.97807      2.57133         0.002545     -0.004929     -0.002750
      2.02044      7.69333      1.66475        -0.011938     -0.019074      0.040825
      5.74587      0.83143      2.53578         0.000629     -0.022820     -0.023902
      6.68857      2.58671      1.68167        -0.005890     -0.019489      0.029290
      5.74850      5.70069      2.54215         0.009345      0.002390     -0.003280
      6.74205      7.43679      1.66582        -0.000580     -0.025431      0.038778
      5.98702      2.21747     13.12460         0.009756     -0.049041      0.017722
      0.78645      0.14088     14.50121        -0.000008      0.006685     -0.011527
      7.49149      8.35357     16.28033        -0.027466      0.082783      0.008155
      1.44849      2.62216     15.80277        -0.038541      0.074829     -0.016722
      1.15326      5.98196     15.47095         0.098644     -0.041200      0.102360
      7.44990      5.15074     17.91353         0.037360      0.070986     -0.306967
      4.89778      6.03044     18.94164        -1.460601      0.710328     -2.663692
      3.96780      6.30527     17.15642        -0.037601      0.801803      0.359940
 -----------------------------------------------------------------------------------
    total drift:                                0.089017      0.058349      0.037482


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.0814616895 eV

  energy  without entropy=     -845.0935133516  energy(sigma->0) =     -845.08547891
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.980   0.497   2.107
    4        0.627   0.982   0.503   2.112
    5        0.623   0.994   0.528   2.145
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.470   2.000
    8        0.620   0.983   0.518   2.121
    9        0.619   0.979   0.513   2.111
   10        0.625   0.979   0.502   2.106
   11        0.627   0.983   0.505   2.114
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.509   2.102
   14        0.624   0.988   0.518   2.130
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.124
   17        0.619   0.944   0.469   2.031
   18        0.629   0.982   0.501   2.111
   19        0.623   0.987   0.519   2.129
   20        0.617   0.981   0.520   2.118
   21        0.637   1.034   0.560   2.231
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.134
   24        0.621   0.954   0.479   2.055
   25        0.629   0.982   0.500   2.111
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.599   0.892   0.432   1.924
   29        0.623   0.954   0.472   2.049
   30        0.625   0.978   0.499   2.102
   31        0.595   0.883   0.437   1.914
   32        1.239   2.974   0.009   4.222
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.979   0.006   4.220
   36        1.238   2.975   0.010   4.223
   37        1.234   2.999   0.006   4.238
   38        1.232   2.995   0.005   4.233
   39        1.237   3.005   0.006   4.248
   40        1.235   2.990   0.006   4.231
   41        1.234   2.974   0.005   4.214
   42        1.234   2.992   0.005   4.231
   43        1.237   3.004   0.006   4.246
   44        1.235   2.991   0.006   4.232
   45        1.239   2.967   0.010   4.215
   46        1.230   3.004   0.005   4.239
   47        1.236   2.959   0.006   4.200
   48        1.239   2.973   0.009   4.221
   49        1.232   3.000   0.005   4.237
   50        1.235   2.987   0.006   4.228
   51        1.235   2.992   0.006   4.233
   52        1.238   2.974   0.010   4.223
   53        1.233   3.003   0.005   4.241
   54        1.233   2.992   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.237
   58        1.234   2.993   0.005   4.231
   59        1.233   2.992   0.005   4.231
   60        1.236   2.988   0.006   4.230
   61        1.233   3.000   0.005   4.239
   62        1.241   2.951   0.006   4.198
   63        1.240   2.973   0.009   4.222
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.991   0.007   4.240
   67        1.239   2.976   0.010   4.224
   68        1.236   2.988   0.006   4.230
   69        1.233   3.001   0.005   4.239
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.234
   74        1.237   2.995   0.006   4.239
   75        1.232   3.004   0.005   4.241
   76        1.241   2.949   0.007   4.196
   77        1.231   3.005   0.005   4.241
   78        1.243   2.972   0.007   4.222
   79        1.239   2.974   0.009   4.223
   80        1.234   3.000   0.006   4.240
   81        1.235   2.994   0.006   4.234
   82        1.229   2.971   0.004   4.204
   83        1.239   2.975   0.010   4.224
   84        1.234   2.998   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.234   2.945   0.005   4.183
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.202
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.211
   91        1.231   3.007   0.005   4.244
   92        1.240   2.994   0.006   4.239
   93        1.231   3.007   0.005   4.242
   94        1.235   2.971   0.005   4.212
   95        1.229   3.005   0.005   4.239
   96        1.244   2.988   0.010   4.242
   97        1.243   2.962   0.011   4.217
   98        1.245   2.955   0.011   4.211
   99        1.241   2.965   0.010   4.216
  100        1.243   2.956   0.010   4.209
  101        1.227   2.945   0.007   4.179
  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   0.144
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.160
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.156
  115        0.153   0.006   0.000   0.159
  116        0.127   0.004   0.000   0.132
  117        0.120   0.006   0.000   0.126
--------------------------------------------------
tot         108.01  239.27   16.07  363.35
 

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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1075.880
                            User time (sec):      851.249
                          System time (sec):      224.631
                         Elapsed time (sec):     1076.552
  
                   Maximum memory used (kb):      952252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       350504
                          Major page faults:            0
                 Voluntary context switches:        27898