iterations/neb0_image04_iter15_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  00:18:05
 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  0.126  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.372  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.099  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.092  0.381  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.350  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.347  0.536-  43 1.64  39 1.64  35 1.66  41 1.67
   8  0.127  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.378  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.329  0.592  0.618-  39 1.62  51 1.65  99 1.65  94 1.70
  11  0.112  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.087  0.875  0.463-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.623  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.868  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.595  0.368  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.598  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.845  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.657  0.651-  92 1.64  97 1.64  82 1.66  62 1.68
  25  0.602  0.868  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.588  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.840  0.856  0.545-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.63  70 1.63  62 1.66  47 1.68
  30  0.543  0.214  0.650-  95 1.62  78 1.63  96 1.65  76 1.67
  31  0.573  0.511  0.702-  92 1.65  95 1.67 100 1.73  94 1.78
  32  0.070  0.016  0.103- 102 1.00  11 1.61
  33  0.080  0.030  0.438-  12 1.62   1 1.63
  34  0.300  0.242  0.268-   2 1.63   6 1.63
  35  0.302  0.187  0.552-   3 1.64   7 1.66
  36  0.153  0.270  0.108- 103 0.97   4 1.67
  37  0.154  0.277  0.415-   1 1.62   5 1.62
  38  0.416  0.490  0.268-   9 1.62   6 1.63
  39  0.357  0.438  0.595-  10 1.62   7 1.64
  40  0.463  0.310  0.184-   6 1.63  18 1.63
  41  0.447  0.376  0.481-  19 1.62   7 1.67
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.151  0.071  0.637- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  48  0.049  0.521  0.110- 104 1.00   4 1.61
  49  0.069  0.528  0.431-   5 1.63   8 1.63
  50  0.307  0.743  0.268-   9 1.63  13 1.63
  51  0.377  0.687  0.563-  14 1.62  10 1.65
  52  0.164  0.763  0.107- 105 0.97  11 1.67
  53  0.142  0.779  0.412-  12 1.62   8 1.62
  54  0.420  0.993  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-   3 1.62  14 1.63
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  14 1.62  26 1.62
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.865  0.520-  12 1.63  14 1.63
  60  0.275  0.578  0.358-   8 1.63   9 1.63
  61  0.027  0.643  0.327-  23 1.62   8 1.62
  62  0.925  0.538  0.679-  29 1.66  24 1.68
  63  0.556  0.989  0.104- 106 1.00  25 1.61
  64  0.574  0.081  0.441-  26 1.62  15 1.63
  65  0.816  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.649  0.238  0.108- 107 0.97  18 1.67
  68  0.657  0.326  0.410-  15 1.63  19 1.63
  69  0.877  0.446  0.283-  23 1.62  20 1.62
  70  0.921  0.428  0.586-  21 1.61  29 1.63
  71  0.973  0.330  0.186-  20 1.62   4 1.62
  72  0.945  0.327  0.487-  21 1.58   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.149  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.835  0.719  0.585-  28 1.64  24 1.66
  83  0.653  0.737  0.107- 109 0.97  25 1.66
  84  0.647  0.832  0.411-  26 1.62  22 1.62
  85  0.888  0.945  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.72
  87  0.983  0.835  0.183-  27 1.62  11 1.62
  88  0.935  0.829  0.486-  12 1.63  28 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.670  0.578  0.651-  24 1.64  31 1.65
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.420  0.595  0.679-  10 1.70  31 1.78
  95  0.565  0.341  0.694-  30 1.62  31 1.67
  96  0.542  0.269  0.583- 110 0.98  30 1.65
  97  0.829  0.779  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.170  0.645  0.627- 114 0.97  10 1.65
 100  0.670  0.498  0.764- 115 0.99  31 1.73
 101  0.415  0.653  0.783- 116 0.91 117 0.99
 102  0.101  0.113  0.107-  32 1.00
 103  0.198  0.299  0.073-  36 0.97
 104  0.094  0.613  0.110-  48 1.00
 105  0.208  0.789  0.071-  52 0.97
 106  0.591  0.085  0.108-  63 1.00
 107  0.687  0.265  0.072-  67 0.97
 108  0.591  0.585  0.108-  79 1.00
 109  0.693  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.082  0.014  0.619-  45 0.98
 112  0.768  0.857  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.120  0.613  0.661-  99 0.97
 115  0.767  0.525  0.769- 100 0.99
 116  0.489  0.613  0.800- 101 0.91
 117  0.384  0.673  0.744- 101 0.99
 
  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)
     0.126375450  0.128919810  0.385945400
     0.372044600  0.122818360  0.307081140
     0.302751040  0.088237330  0.608821090
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343351390  0.347127310  0.536415980
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.328546870  0.592134430  0.617668090
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.343809470  0.839397790  0.538991690
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.814052080  0.121516090  0.616674750
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.836383470  0.352886300  0.535867850
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.818449820  0.656564670  0.651059880
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.839528360  0.855734060  0.544633090
     0.964989810  0.387016940  0.650724880
     0.543186510  0.214414810  0.649703410
     0.572580970  0.510846070  0.701942900
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.302058090  0.186754470  0.552238940
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357084570  0.437957100  0.594997450
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196276390  0.406761680  0.513662310
     0.265553040  0.071117070  0.356231120
     0.151400020  0.071337390  0.637457320
     0.012226590  0.145558030  0.336063180
     0.896524830  0.230248510  0.658254410
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.377161860  0.687197190  0.563190510
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.375346290  0.944198430  0.591489900
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.184908860  0.864766120  0.519625760
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.924699960  0.538360250  0.679088930
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.783962650  0.200305920  0.556005800
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.920754310  0.428263460  0.585859610
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704012770  0.435850720  0.514496310
     0.757023620  0.098367930  0.359767150
     0.668270900  0.097003600  0.650912450
     0.506479600  0.186823210  0.337860890
     0.392716060  0.149134530  0.662308690
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.834747480  0.718577370  0.585269570
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.886363720  0.978040120  0.593573640
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691317190  0.906828510  0.519198380
     0.774439330  0.622893030  0.359716800
     0.669511990  0.577944350  0.651428850
     0.518404930  0.682313640  0.334156250
     0.419891370  0.595420490  0.679497140
     0.564853480  0.341196280  0.693710870
     0.541709500  0.268852310  0.582933130
     0.829114740  0.779303810  0.698829480
     0.121287380  0.366139280  0.673318840
     0.169595310  0.645041260  0.626944450
     0.670175660  0.497577510  0.763637350
     0.415495630  0.653487580  0.783120590
     0.101375550  0.112933270  0.107391510
     0.197948590  0.298688750  0.072670920
     0.094163750  0.612972430  0.109686470
     0.208262540  0.788998900  0.070989570
     0.590580280  0.084804050  0.108168820
     0.687323740  0.264937060  0.071711790
     0.590850590  0.584506350  0.108440830
     0.692812450  0.762671120  0.071035100
     0.615000660  0.227532540  0.559792680
     0.081815320  0.014362970  0.619139280
     0.767785690  0.857352380  0.694780910
     0.148694470  0.269392790  0.674888590
     0.120053450  0.613008500  0.660528190
     0.767070430  0.525466830  0.768972370
     0.488739040  0.612622300  0.799722470
     0.383876710  0.673298290  0.743715740

  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) 
   0.12637545  0.12891981  0.38594540
   0.37204460  0.12281836  0.30708114
   0.30275104  0.08823733  0.60882109
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34335139  0.34712731  0.53641598
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.32854687  0.59213443  0.61766809
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34380947  0.83939779  0.53899169
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81405208  0.12151609  0.61667475
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83638347  0.35288630  0.53586785
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.81844982  0.65656467  0.65105988
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.83952836  0.85573406  0.54463309
   0.96498981  0.38701694  0.65072488
   0.54318651  0.21441481  0.64970341
   0.57258097  0.51084607  0.70194290
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.30205809  0.18675447  0.55223894
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35708457  0.43795710  0.59499745
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19627639  0.40676168  0.51366231
   0.26555304  0.07111707  0.35623112
   0.15140002  0.07133739  0.63745732
   0.01222659  0.14555803  0.33606318
   0.89652483  0.23024851  0.65825441
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.37716186  0.68719719  0.56319051
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37534629  0.94419843  0.59148990
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18490886  0.86476612  0.51962576
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92469996  0.53836025  0.67908893
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78396265  0.20030592  0.55600580
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92075431  0.42826346  0.58585961
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70401277  0.43585072  0.51449631
   0.75702362  0.09836793  0.35976715
   0.66827090  0.09700360  0.65091245
   0.50647960  0.18682321  0.33786089
   0.39271606  0.14913453  0.66230869
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.83474748  0.71857737  0.58526957
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88636372  0.97804012  0.59357364
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69131719  0.90682851  0.51919838
   0.77443933  0.62289303  0.35971680
   0.66951199  0.57794435  0.65142885
   0.51840493  0.68231364  0.33415625
   0.41989137  0.59542049  0.67949714
   0.56485348  0.34119628  0.69371087
   0.54170950  0.26885231  0.58293313
   0.82911474  0.77930381  0.69882948
   0.12128738  0.36613928  0.67331884
   0.16959531  0.64504126  0.62694445
   0.67017566  0.49757751  0.76363735
   0.41549563  0.65348758  0.78312059
   0.10137555  0.11293327  0.10739151
   0.19794859  0.29868875  0.07267092
   0.09416375  0.61297243  0.10968647
   0.20826254  0.78899890  0.07098957
   0.59058028  0.08480405  0.10816882
   0.68732374  0.26493706  0.07171179
   0.59085059  0.58450635  0.10844083
   0.69281245  0.76267112  0.07103510
   0.61500066  0.22753254  0.55979268
   0.08181532  0.01436297  0.61913928
   0.76778569  0.85735238  0.69478091
   0.14869447  0.26939279  0.67488859
   0.12005345  0.61300850  0.66052819
   0.76707043  0.52546683  0.76897237
   0.48873904  0.61262230  0.79972247
   0.38387671  0.67329829  0.74371574
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.95010301  0.85981278 14.26326567
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.34572582  3.38251959 12.56698193
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.20146584  5.76994737 14.47053036
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.35018949  8.17936067 12.62732484
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.93238396  1.18409167 14.44725871
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.14998817  3.43863703 12.55414051
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.97523695  6.39777625 15.25282253
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.18063299  8.33854652 12.75948975
   9.40316951  3.77121691 15.24497426
   5.29298317  2.08932652 15.22104358
   5.57941220  4.97784758 16.44489364
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.94335069  1.81979532 12.93767717
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47954632  4.26759413 13.93940986
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91257995  3.96361597 12.03391623
   2.58763380  0.69298749  8.34566869
   1.47529024  0.69513436 14.93414611
   0.11913981  1.41836402  7.87318064
   8.73602483  2.24361516 15.42137368
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.67518586  6.69626932 13.19424705
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.65749436  9.20057165 13.85723610
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.80181110  8.42655780 12.17362603
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01057231  5.24595455 15.90947814
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.63918293  1.95184498 13.02592596
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.97212464  4.17313620 13.72533147
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86012571  4.24706889 12.05345491
   7.37668040  0.95852859  8.42850966
   6.51184550  0.94523412 15.24936859
   4.93529930  1.82046514  7.91529682
   3.82675096  1.45321458 15.51635605
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.13404656  7.00204784 13.71150820
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.63701172  9.53033590 13.90605329
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.73641592  8.83642719 12.16361350
   7.54638465  6.06966901  8.42733008
   6.52393907  5.63167469 15.26146664
   5.05150353  6.64868245  7.82850569
   4.09155587  5.80196779 15.91904156
   5.50411306  3.32472574 16.25203627
   5.27859072  2.61978294 13.65677083
   8.07915934  7.59378570 16.37195343
   1.18186304  3.56777831 15.77429832
   1.65259097  6.28548845 14.68785395
   6.53040609  4.84855448 17.89025147
   4.04872238  6.36779210 18.34669858
   0.98783580  1.10045792  2.51593393
   1.92887440  2.91051876  1.70251106
   0.91756171  5.97299951  2.56969952
   2.02937683  7.68825776  1.66312093
   5.75480323  0.82635780  2.53414450
   6.69750247  2.58163149  1.68004087
   5.75743722  5.69561692  2.54051706
   6.75098621  7.43171145  1.66418759
   5.99276323  2.21714988 13.11464377
   0.79723466  0.13995738 14.50499693
   7.48154945  8.35431594 16.27710483
   1.44892650  2.62504955 15.81107392
   1.16983923  5.97335099 15.47464307
   7.47457973  5.12031694 18.01523861
   4.76242960  5.96958773 18.73564212
   3.74061750  6.56083399 17.42353437
 


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


 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   426161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12095. 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         1354
 Maximum index for augmentation-charges         1356 (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) : 0.4229275E+04  (-0.2385797E+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  =     45931.48652237
  -Hartree energ DENC   =    -76047.24290853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.47720312
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02788887
  eigenvalues    EBANDS =     -1927.53315113
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.27547111 eV

  energy without entropy =     4229.24758223  energy(sigma->0) =     4229.26617481


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4657575E+04  (-0.4563045E+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  =     45931.48652237
  -Hartree energ DENC   =    -76047.24290853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.47720312
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00685963
  eigenvalues    EBANDS =     -6585.08712051
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.29952751 eV

  energy without entropy =     -428.30638715  energy(sigma->0) =     -428.30181406


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5132856E+03  (-0.5110274E+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  =     45931.48652237
  -Hartree energ DENC   =    -76047.24290853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.47720312
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02847484
  eigenvalues    EBANDS =     -7098.39431388
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58510568 eV

  energy without entropy =     -941.61358051  energy(sigma->0) =     -941.59459729


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1231544E+02  (-0.1226839E+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  =     45931.48652237
  -Hartree energ DENC   =    -76047.24290853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.47720312
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02842814
  eigenvalues    EBANDS =     -7110.70970991
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.90054840 eV

  energy without entropy =     -953.92897654  energy(sigma->0) =     -953.91002445


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3999697E+00  (-0.3993978E+00)
 number of electron     559.9999985 magnetization 
 augmentation part       51.9153774 magnetization 

 Broyden mixing:
  rms(total) = 0.81041E+01    rms(broyden)= 0.80984E+01
  rms(prec ) = 0.84176E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -76047.24290853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.47720312
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02839987
  eigenvalues    EBANDS =     -7111.10965136
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.30051812 eV

  energy without entropy =     -954.32891799  energy(sigma->0) =     -954.30998474


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1084527E+03  (-0.4723164E+02)
 number of electron     559.9999992 magnetization 
 augmentation part       42.2409275 magnetization 

 Broyden mixing:
  rms(total) = 0.37539E+01    rms(broyden)= 0.37515E+01
  rms(prec ) = 0.37865E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1300
  1.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77356.30054453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.43531793
  PAW double counting   =     45750.50891041   -45353.87501833
  entropy T*S    EENTRO =         0.01241028
  eigenvalues    EBANDS =     -5753.83263582
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.84786669 eV

  energy without entropy =     -845.86027697  energy(sigma->0) =     -845.85200345


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4281385E+00  (-0.1452247E+01)
 number of electron     559.9999993 magnetization 
 augmentation part       41.5659591 magnetization 

 Broyden mixing:
  rms(total) = 0.14582E+01    rms(broyden)= 0.14580E+01
  rms(prec ) = 0.14863E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2719
  1.2719  1.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77563.28182545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.35967862
  PAW double counting   =     65150.22152684   -64753.22513202
  entropy T*S    EENTRO =         0.01200357
  eigenvalues    EBANDS =     -5557.70967309
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.41972816 eV

  energy without entropy =     -845.43173173  energy(sigma->0) =     -845.42372935


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3212786E+00  (-0.9520622E-01)
 number of electron     559.9999993 magnetization 
 augmentation part       41.7750761 magnetization 

 Broyden mixing:
  rms(total) = 0.60102E+00    rms(broyden)= 0.60101E+00
  rms(prec ) = 0.61832E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  1.0847  1.0847  2.5053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77661.34909811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.23540852
  PAW double counting   =     74953.15430141   -74556.21674826
  entropy T*S    EENTRO =         0.01236390
  eigenvalues    EBANDS =     -5463.13837040
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.09844959 eV

  energy without entropy =     -845.11081348  energy(sigma->0) =     -845.10257088


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4073031E-01  (-0.4255175E-01)
 number of electron     559.9999992 magnetization 
 augmentation part       41.7026224 magnetization 

 Broyden mixing:
  rms(total) = 0.86368E-01    rms(broyden)= 0.86323E-01
  rms(prec ) = 0.96921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4914
  2.5157  1.0350  1.0350  1.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77789.17973637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.14018283
  PAW double counting   =     82804.04538629   -82407.68179036
  entropy T*S    EENTRO =         0.01229060
  eigenvalues    EBANDS =     -5340.59774562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05771927 eV

  energy without entropy =     -845.07000987  energy(sigma->0) =     -845.06181614


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3901563E-02  (-0.6885019E-02)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6610642 magnetization 

 Broyden mixing:
  rms(total) = 0.59022E-01    rms(broyden)= 0.58993E-01
  rms(prec ) = 0.67525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3876
  2.5555  1.6557  1.0233  1.0233  0.6802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77812.88226161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.66660868
  PAW double counting   =     82352.91570545   -81956.51915105
  entropy T*S    EENTRO =         0.01227426
  eigenvalues    EBANDS =     -5317.45848993
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06162084 eV

  energy without entropy =     -845.07389510  energy(sigma->0) =     -845.06571226


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.1760727E-02  (-0.6637196E-03)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6732110 magnetization 

 Broyden mixing:
  rms(total) = 0.32736E-01    rms(broyden)= 0.32732E-01
  rms(prec ) = 0.41965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4717
  2.5092  2.2417  1.0173  1.0173  1.0225  1.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77825.41691235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.79892753
  PAW double counting   =     82147.96932255   -81751.49018620
  entropy T*S    EENTRO =         0.01234903
  eigenvalues    EBANDS =     -5305.13705402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05986011 eV

  energy without entropy =     -845.07220914  energy(sigma->0) =     -845.06397645


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.1332213E-02  (-0.6512625E-03)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6743815 magnetization 

 Broyden mixing:
  rms(total) = 0.11457E-01    rms(broyden)= 0.11445E-01
  rms(prec ) = 0.21141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
  2.9533  2.5098  1.1469  1.1469  0.9077  0.9322  0.9322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77843.64468285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.94003166
  PAW double counting   =     81832.58985288   -81436.04407176
  entropy T*S    EENTRO =         0.01243110
  eigenvalues    EBANDS =     -5287.11578229
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05852790 eV

  energy without entropy =     -845.07095900  energy(sigma->0) =     -845.06267160


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1330780E-02  (-0.4061042E-03)
 number of electron     559.9999992 magnetization 
 augmentation part       41.6790012 magnetization 

 Broyden mixing:
  rms(total) = 0.13153E-01    rms(broyden)= 0.13147E-01
  rms(prec ) = 0.17628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5063
  3.1089  2.5424  1.1556  1.1556  1.1528  1.1528  0.8910  0.8910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77858.00873572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02428803
  PAW double counting   =     81735.38748543   -81338.79508870
  entropy T*S    EENTRO =         0.01248423
  eigenvalues    EBANDS =     -5272.88398530
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05985868 eV

  energy without entropy =     -845.07234291  energy(sigma->0) =     -845.06402009


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3213143E-02  (-0.2742040E-03)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6779248 magnetization 

 Broyden mixing:
  rms(total) = 0.90881E-02    rms(broyden)= 0.90793E-02
  rms(prec ) = 0.12186E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6233
  3.5001  2.3946  2.3946  1.1723  1.1723  0.8892  1.0293  1.0285  1.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77866.53224701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.05473277
  PAW double counting   =     81782.04300388   -81385.45112641
  entropy T*S    EENTRO =         0.01249937
  eigenvalues    EBANDS =     -5264.39362778
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06307182 eV

  energy without entropy =     -845.07557119  energy(sigma->0) =     -845.06723827


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.4825726E-02  (-0.1430255E-03)
 number of electron     559.9999992 magnetization 
 augmentation part       41.6760034 magnetization 

 Broyden mixing:
  rms(total) = 0.45970E-02    rms(broyden)= 0.45909E-02
  rms(prec ) = 0.60027E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7224
  4.8397  2.7797  2.4658  1.0757  1.0757  1.1016  1.1016  0.8868  0.9487  0.9487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77877.03535399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09475458
  PAW double counting   =     81885.56183226   -81488.97777976
  entropy T*S    EENTRO =         0.01253861
  eigenvalues    EBANDS =     -5253.92758261
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06789754 eV

  energy without entropy =     -845.08043615  energy(sigma->0) =     -845.07207708


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.1784550E-02  (-0.4140292E-04)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6749770 magnetization 

 Broyden mixing:
  rms(total) = 0.36710E-02    rms(broyden)= 0.36698E-02
  rms(prec ) = 0.43216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7078
  5.3261  2.7957  2.4710  1.0065  1.0065  1.1475  1.1475  1.0468  1.0468  0.9112
  0.8797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77880.93938092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09865604
  PAW double counting   =     81886.30271409   -81489.72092513
  entropy T*S    EENTRO =         0.01255228
  eigenvalues    EBANDS =     -5250.02699182
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06968209 eV

  energy without entropy =     -845.08223437  energy(sigma->0) =     -845.07386619


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.9084296E-03  (-0.2042368E-04)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6753624 magnetization 

 Broyden mixing:
  rms(total) = 0.25195E-02    rms(broyden)= 0.25180E-02
  rms(prec ) = 0.29989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7281
  5.6743  2.7999  2.4382  1.3903  1.3903  1.1941  1.0686  1.0686  0.8862  0.8862
  0.9702  0.9702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77881.98477904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09487793
  PAW double counting   =     81875.80546112   -81479.22373095
  entropy T*S    EENTRO =         0.01255886
  eigenvalues    EBANDS =     -5248.97867180
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07059052 eV

  energy without entropy =     -845.08314939  energy(sigma->0) =     -845.07477681


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




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



 eigenvalue-minimisations  :  2445
 total energy-change (2. order) :-0.7975807E-03  (-0.2876029E-05)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6754945 magnetization 

 Broyden mixing:
  rms(total) = 0.12338E-02    rms(broyden)= 0.12335E-02
  rms(prec ) = 0.16149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8742
  7.0216  3.2319  2.5293  2.4164  1.1681  1.1681  1.0431  1.0431  0.8699  0.9842
  0.9842  0.9523  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77882.71291389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09171884
  PAW double counting   =     81864.42589556   -81467.84519584
  entropy T*S    EENTRO =         0.01256016
  eigenvalues    EBANDS =     -5248.24714629
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07138810 eV

  energy without entropy =     -845.08394826  energy(sigma->0) =     -845.07557482


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




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



 eigenvalue-minimisations  :  2643
 total energy-change (2. order) :-0.5573271E-03  (-0.3688399E-05)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6757584 magnetization 

 Broyden mixing:
  rms(total) = 0.69979E-03    rms(broyden)= 0.69919E-03
  rms(prec ) = 0.84428E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8725
  7.2659  3.3307  2.5505  2.5017  1.3109  1.3109  0.9725  0.9725  1.0463  1.0463
  0.8760  0.8760  1.0776  1.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.40074975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.08893229
  PAW double counting   =     81859.86405832   -81463.28431702
  entropy T*S    EENTRO =         0.01256737
  eigenvalues    EBANDS =     -5247.55612998
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07194543 eV

  energy without entropy =     -845.08451280  energy(sigma->0) =     -845.07613455


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.1121545E-03  (-0.3349014E-05)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6755404 magnetization 

 Broyden mixing:
  rms(total) = 0.69027E-03    rms(broyden)= 0.68906E-03
  rms(prec ) = 0.76065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8169
  7.4318  3.4196  2.7535  2.4671  1.1958  1.1958  0.9675  0.9675  1.1323  1.1323
  0.9629  0.8589  0.8589  0.9547  0.9547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.46895135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09120410
  PAW double counting   =     81860.23485772   -81463.65458035
  entropy T*S    EENTRO =         0.01257115
  eigenvalues    EBANDS =     -5247.49085221
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07205759 eV

  energy without entropy =     -845.08462873  energy(sigma->0) =     -845.07624797


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.3253440E-04  (-0.3811875E-06)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6757088 magnetization 

 Broyden mixing:
  rms(total) = 0.55280E-03    rms(broyden)= 0.55275E-03
  rms(prec ) = 0.60020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7955
  7.4323  3.5001  2.7570  2.4343  1.3275  1.3275  1.2558  1.0545  1.0545  0.8632
  0.9136  0.9136  0.9822  0.9822  0.9647  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.48191621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09049040
  PAW double counting   =     81859.62005047   -81463.03895054
  entropy T*S    EENTRO =         0.01257120
  eigenvalues    EBANDS =     -5247.47802879
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07209012 eV

  energy without entropy =     -845.08466132  energy(sigma->0) =     -845.07628052


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.2180081E-04  (-0.2004230E-06)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6757223 magnetization 

 Broyden mixing:
  rms(total) = 0.26729E-03    rms(broyden)= 0.26716E-03
  rms(prec ) = 0.30630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9078
  7.9503  4.6278  2.9177  2.4928  2.1117  1.2956  1.2956  1.0029  1.0029  0.9695
  0.9695  1.0750  1.0123  1.0123  0.9542  0.8716  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.48586310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09100105
  PAW double counting   =     81860.98624676   -81464.40481295
  entropy T*S    EENTRO =         0.01257201
  eigenvalues    EBANDS =     -5247.47494905
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07211192 eV

  energy without entropy =     -845.08468394  energy(sigma->0) =     -845.07630259


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1857449E-04  (-0.1716172E-06)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6756886 magnetization 

 Broyden mixing:
  rms(total) = 0.10229E-03    rms(broyden)= 0.10211E-03
  rms(prec ) = 0.12234E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8787
  8.0856  4.6115  2.9030  2.5069  2.2698  1.0315  1.0315  0.9705  0.9705  1.2533
  1.2533  1.1900  1.0680  1.0680  0.9864  0.8804  0.8804  0.8558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.52826548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09175867
  PAW double counting   =     81861.47357774   -81464.89175031
  entropy T*S    EENTRO =         0.01257358
  eigenvalues    EBANDS =     -5247.43371805
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07213050 eV

  energy without entropy =     -845.08470408  energy(sigma->0) =     -845.07632169


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1573972E-05  (-0.6116860E-07)
 number of electron     559.9999993 magnetization 
 augmentation part       41.6756886 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45931.48652237
  -Hartree energ DENC   =    -77883.54198109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09191389
  PAW double counting   =     81861.83539179   -81465.25364294
  entropy T*S    EENTRO =         0.01257394
  eigenvalues    EBANDS =     -5247.42008103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.07213207 eV

  energy without entropy =     -845.08470601  energy(sigma->0) =     -845.07632338


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




 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 -90.2628       2 -90.2744       3 -90.1504       4 -89.9644       5 -90.0196
       6 -90.2141       7 -90.3421       8 -90.1534       9 -90.2201      10 -90.1929
      11 -89.9387      12 -90.3702      13 -90.2022      14 -90.2484      15 -90.4079
      16 -90.2545      17 -91.1032      18 -89.9774      19 -90.3328      20 -90.1849
      21 -90.4016      22 -90.1992      23 -90.1510      24 -90.6456      25 -89.9578
      26 -90.5074      27 -90.1800      28 -91.1343      29 -90.7472      30 -90.5277
      31 -91.1328      32 -75.4607      33 -76.2502      34 -76.1353      35 -75.9642
      36 -76.4747      37 -76.0760      38 -76.1292      39 -75.7628      40 -76.0626
      41 -76.1887      42 -76.0712      43 -75.7057      44 -76.1601      45 -76.2699
      46 -76.1618      47 -76.6657      48 -75.4885      49 -75.9463      50 -76.0891
      51 -76.0563      52 -76.4471      53 -76.1777      54 -76.1435      55 -76.1575
      56 -76.0514      57 -76.2622      58 -76.0520      59 -76.3120      60 -76.0926
      61 -76.0488      62 -76.5039      63 -75.4891      64 -76.4439      65 -76.1176
      66 -76.8568      67 -76.5238      68 -76.3780      69 -76.1009      70 -76.5426
      71 -76.0733      72 -76.3006      73 -76.0566      74 -76.4891      75 -76.2342
      76 -76.7013      77 -76.2546      78 -76.2774      79 -75.5143      80 -76.0575
      81 -76.0762      82 -76.4872      83 -76.5108      84 -76.1896      85 -76.1425
      86 -76.8620      87 -76.0510      88 -76.4657      89 -76.0399      90 -76.4131
      91 -76.1460      92 -76.1001      93 -76.1579      94 -76.0592      95 -76.2704
      96 -76.3825      97 -76.2889      98 -76.2828      99 -76.0315     100 -75.9723
     101 -75.1207     102 -38.9486     103 -40.6890     104 -38.9857     105 -40.6495
     106 -38.9604     107 -40.7313     108 -38.9903     109 -40.7173     110 -40.3528
     111 -40.2946     112 -40.5390     113 -40.1416     114 -40.0835     115 -40.0998
     116 -40.5903     117 -39.1585
 
 
 
 E-fermi :  -1.7417     XC(G=0):  -6.1475     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3506      2.00000
      2     -21.8268      2.00000
      3     -21.7444      2.00000
      4     -21.6352      2.00000
      5     -21.5987      2.00000
      6     -21.5087      2.00000
      7     -21.4913      2.00000
      8     -21.4441      2.00000
      9     -21.3965      2.00000
     10     -21.3939      2.00000
     11     -21.3546      2.00000
     12     -21.3207      2.00000
     13     -21.2813      2.00000
     14     -21.1234      2.00000
     15     -21.0857      2.00000
     16     -21.0586      2.00000
     17     -21.0377      2.00000
     18     -20.9801      2.00000
     19     -20.9763      2.00000
     20     -20.9336      2.00000
     21     -20.8711      2.00000
     22     -20.8288      2.00000
     23     -20.7929      2.00000
     24     -20.7518      2.00000
     25     -20.6988      2.00000
     26     -20.5933      2.00000
     27     -20.5641      2.00000
     28     -20.5091      2.00000
     29     -20.4814      2.00000
     30     -20.4537      2.00000
     31     -20.4018      2.00000
     32     -20.3475      2.00000
     33     -20.3441      2.00000
     34     -20.2837      2.00000
     35     -20.2362      2.00000
     36     -20.2237      2.00000
     37     -20.1826      2.00000
     38     -20.1589      2.00000
     39     -20.1374      2.00000
     40     -20.0977      2.00000
     41     -20.0910      2.00000
     42     -20.0513      2.00000
     43     -20.0212      2.00000
     44     -20.0037      2.00000
     45     -19.9721      2.00000
     46     -19.9584      2.00000
     47     -19.9173      2.00000
     48     -19.9137      2.00000
     49     -19.8836      2.00000
     50     -19.8778      2.00000
     51     -19.8581      2.00000
     52     -19.8457      2.00000
     53     -19.8262      2.00000
     54     -19.8054      2.00000
     55     -19.8000      2.00000
     56     -19.7910      2.00000
     57     -19.7809      2.00000
     58     -19.7730      2.00000
     59     -19.7432      2.00000
     60     -19.7194      2.00000
     61     -19.7043      2.00000
     62     -19.6939      2.00000
     63     -19.6835      2.00000
     64     -19.6683      2.00000
     65     -19.6619      2.00000
     66     -19.6171      2.00000
     67     -19.5944      2.00000
     68     -19.5661      2.00000
     69     -19.5150      2.00000
     70     -19.2710      2.00000
     71     -11.6734      2.00000
     72     -11.2357      2.00000
     73     -11.1199      2.00000
     74     -10.9075      2.00000
     75     -10.8800      2.00000
     76     -10.8343      2.00000
     77     -10.7987      2.00000
     78     -10.7685      2.00000
     79     -10.7574      2.00000
     80     -10.6436      2.00000
     81     -10.4555      2.00000
     82     -10.0170      2.00000
     83     -10.0128      2.00000
     84      -9.9849      2.00000
     85      -9.9161      2.00000
     86      -9.8941      2.00000
     87      -9.8815      2.00000
     88      -9.8292      2.00000
     89      -9.7924      2.00000
     90      -9.6584      2.00000
     91      -9.6525      2.00000
     92      -9.4328      2.00000
     93      -9.3802      2.00000
     94      -9.0556      2.00000
     95      -8.9923      2.00000
     96      -8.9516      2.00000
     97      -8.8687      2.00000
     98      -8.8396      2.00000
     99      -8.7746      2.00000
    100      -8.7570      2.00000
    101      -8.7077      2.00000
    102      -8.6396      2.00000
    103      -8.5884      2.00000
    104      -8.4565      2.00000
    105      -8.4438      2.00000
    106      -8.3816      2.00000
    107      -8.2725      2.00000
    108      -8.1917      2.00000
    109      -8.1640      2.00000
    110      -8.1107      2.00000
    111      -8.0747      2.00000
    112      -8.0485      2.00000
    113      -8.0223      2.00000
    114      -8.0107      2.00000
    115      -7.9665      2.00000
    116      -7.9468      2.00000
    117      -7.9321      2.00000
    118      -7.9028      2.00000
    119      -7.8977      2.00000
    120      -7.8758      2.00000
    121      -7.8504      2.00000
    122      -7.8055      2.00000
    123      -7.7720      2.00000
    124      -7.7549      2.00000
    125      -7.7251      2.00000
    126      -7.6790      2.00000
    127      -7.6622      2.00000
    128      -7.6323      2.00000
    129      -7.5685      2.00000
    130      -7.5487      2.00000
    131      -7.5285      2.00000
    132      -7.4801      2.00000
    133      -7.4598      2.00000
    134      -7.4252      2.00000
    135      -7.3914      2.00000
    136      -7.3156      2.00000
    137      -7.2752      2.00000
    138      -7.2295      2.00000
    139      -7.1077      2.00000
    140      -7.0107      2.00000
    141      -6.8562      2.00000
    142      -6.5275      2.00000
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    162      -5.2867      2.00000
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    192      -4.5384      2.00000
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    194      -4.4979      2.00000
    195      -4.4950      2.00000
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    198      -4.4099      2.00000
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    200      -4.3629      2.00000
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    214      -3.9950      2.00000
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    216      -3.9781      2.00000
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    250      -3.2291      2.00000
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    255      -3.1119      2.00000
    256      -3.0806      2.00000
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    265      -2.9093      2.00000
    266      -2.8629      2.00000
    267      -2.8383      2.00000
    268      -2.8197      2.00000
    269      -2.7956      2.00000
    270      -2.7679      2.00000
    271      -2.7136      2.00000
    272      -2.6671      2.00000
    273      -2.6381      2.00000
    274      -2.6189      2.00000
    275      -2.5762      2.00000
    276      -2.5105      2.00000
    277      -2.4375      2.00001
    278      -2.4317      2.00001
    279      -2.2337      2.00276
    280      -1.9091      1.99790
    281       2.3842     -0.00000
    282       3.0785     -0.00000
    283       3.1946     -0.00000
    284       3.7136      0.00000
    285       4.3847      0.00000
    286       4.4272      0.00000
    287       4.4458      0.00000
    288       4.4581      0.00000
    289       4.6013      0.00000
    290       4.6739      0.00000
    291       4.8068      0.00000
    292       4.9095      0.00000
    293       5.1473      0.00000
    294       5.2079      0.00000
    295       5.2457      0.00000
    296       5.3091      0.00000
    297       5.3639      0.00000
    298       5.3967      0.00000
    299       5.4263      0.00000
    300       5.4662      0.00000
    301       5.5775      0.00000
    302       5.6638      0.00000
    303       5.6946      0.00000
    304       5.7292      0.00000
    305       5.7957      0.00000
    306       5.8561      0.00000
    307       5.9288      0.00000
    308       6.0054      0.00000
    309       6.0505      0.00000
    310       6.1022      0.00000
    311       6.1884      0.00000
    312       6.2275      0.00000
    313       6.2379      0.00000
    314       6.2611      0.00000
    315       6.3032      0.00000
    316       6.3379      0.00000
    317       6.3661      0.00000
    318       6.4030      0.00000
    319       6.4059      0.00000
    320       6.4380      0.00000
    321       6.5495      0.00000
    322       6.5620      0.00000
    323       6.5791      0.00000
    324       6.6261      0.00000
    325       6.6500      0.00000
    326       6.6731      0.00000
    327       6.7156      0.00000
    328       6.7400      0.00000
    329       6.7872      0.00000
    330       6.8193      0.00000
    331       6.8305      0.00000
    332       6.8323      0.00000
    333       6.8743      0.00000
    334       6.8985      0.00000
    335       6.9178      0.00000
    336       6.9476      0.00000
    337       6.9784      0.00000
    338       6.9890      0.00000
    339       7.0344      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -22.3343      2.00000
      2     -21.8325      2.00000
      3     -21.7464      2.00000
      4     -21.6547      2.00000
      5     -21.5550      2.00000
      6     -21.5392      2.00000
      7     -21.5252      2.00000
      8     -21.4268      2.00000
      9     -21.3726      2.00000
     10     -21.3341      2.00000
     11     -21.3033      2.00000
     12     -21.2908      2.00000
     13     -21.2762      2.00000
     14     -21.2683      2.00000
     15     -21.2161      2.00000
     16     -21.1663      2.00000
     17     -21.1054      2.00000
     18     -21.0439      2.00000
     19     -20.8900      2.00000
     20     -20.8339      2.00000
     21     -20.8037      2.00000
     22     -20.7935      2.00000
     23     -20.7705      2.00000
     24     -20.6548      2.00000
     25     -20.6429      2.00000
     26     -20.6049      2.00000
     27     -20.5751      2.00000
     28     -20.5653      2.00000
     29     -20.5215      2.00000
     30     -20.4431      2.00000
     31     -20.3786      2.00000
     32     -20.3523      2.00000
     33     -20.2789      2.00000
     34     -20.2670      2.00000
     35     -20.2450      2.00000
     36     -20.2099      2.00000
     37     -20.1925      2.00000
     38     -20.1552      2.00000
     39     -20.1375      2.00000
     40     -20.1000      2.00000
     41     -20.0599      2.00000
     42     -20.0278      2.00000
     43     -20.0060      2.00000
     44     -19.9976      2.00000
     45     -19.9755      2.00000
     46     -19.9558      2.00000
     47     -19.9389      2.00000
     48     -19.9273      2.00000
     49     -19.8987      2.00000
     50     -19.8812      2.00000
     51     -19.8589      2.00000
     52     -19.8561      2.00000
     53     -19.8469      2.00000
     54     -19.8203      2.00000
     55     -19.8015      2.00000
     56     -19.7852      2.00000
     57     -19.7768      2.00000
     58     -19.7658      2.00000
     59     -19.7548      2.00000
     60     -19.7410      2.00000
     61     -19.7293      2.00000
     62     -19.7153      2.00000
     63     -19.6927      2.00000
     64     -19.6804      2.00000
     65     -19.6627      2.00000
     66     -19.6174      2.00000
     67     -19.5847      2.00000
     68     -19.5649      2.00000
     69     -19.5168      2.00000
     70     -19.2738      2.00000
     71     -11.4546      2.00000
     72     -11.3382      2.00000
     73     -11.1532      2.00000
     74     -11.0120      2.00000
     75     -10.9349      2.00000
     76     -10.8071      2.00000
     77     -10.6639      2.00000
     78     -10.5873      2.00000
     79     -10.5854      2.00000
     80     -10.5275      2.00000
     81     -10.5003      2.00000
     82     -10.4719      2.00000
     83     -10.4305      2.00000
     84     -10.3009      2.00000
     85      -9.9481      2.00000
     86      -9.9081      2.00000
     87      -9.8512      2.00000
     88      -9.7134      2.00000
     89      -9.5018      2.00000
     90      -9.4089      2.00000
     91      -9.2379      2.00000
     92      -9.2205      2.00000
     93      -9.1923      2.00000
     94      -9.1804      2.00000
     95      -9.1407      2.00000
     96      -9.0818      2.00000
     97      -9.0615      2.00000
     98      -9.0156      2.00000
     99      -8.8849      2.00000
    100      -8.7706      2.00000
    101      -8.7405      2.00000
    102      -8.6399      2.00000
    103      -8.5505      2.00000
    104      -8.4945      2.00000
    105      -8.4124      2.00000
    106      -8.3949      2.00000
    107      -8.3074      2.00000
    108      -8.1956      2.00000
    109      -8.1709      2.00000
    110      -8.0975      2.00000
    111      -8.0469      2.00000
    112      -8.0424      2.00000
    113      -8.0329      2.00000
    114      -7.9829      2.00000
    115      -7.9648      2.00000
    116      -7.9142      2.00000
    117      -7.9074      2.00000
    118      -7.8838      2.00000
    119      -7.8752      2.00000
    120      -7.8728      2.00000
    121      -7.8181      2.00000
    122      -7.7913      2.00000
    123      -7.7273      2.00000
    124      -7.7204      2.00000
    125      -7.7156      2.00000
    126      -7.6683      2.00000
    127      -7.6633      2.00000
    128      -7.6447      2.00000
    129      -7.6256      2.00000
    130      -7.5405      2.00000
    131      -7.5300      2.00000
    132      -7.4913      2.00000
    133      -7.4554      2.00000
    134      -7.4352      2.00000
    135      -7.4089      2.00000
    136      -7.3744      2.00000
    137      -7.3317      2.00000
    138      -7.2529      2.00000
    139      -7.0940      2.00000
    140      -6.9797      2.00000
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    144      -5.9229      2.00000
    145      -5.7632      2.00000
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    148      -5.7158      2.00000
    149      -5.6431      2.00000
    150      -5.5930      2.00000
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    160      -5.3069      2.00000
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    176      -4.9282      2.00000
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    180      -4.8217      2.00000
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    184      -4.7070      2.00000
    185      -4.6917      2.00000
    186      -4.6591      2.00000
    187      -4.6468      2.00000
    188      -4.6092      2.00000
    189      -4.5915      2.00000
    190      -4.5633      2.00000
    191      -4.5453      2.00000
    192      -4.5176      2.00000
    193      -4.5130      2.00000
    194      -4.4820      2.00000
    195      -4.4649      2.00000
    196      -4.4309      2.00000
    197      -4.4182      2.00000
    198      -4.3817      2.00000
    199      -4.3660      2.00000
    200      -4.3420      2.00000
    201      -4.3213      2.00000
    202      -4.3129      2.00000
    203      -4.2927      2.00000
    204      -4.2397      2.00000
    205      -4.2267      2.00000
    206      -4.1996      2.00000
    207      -4.1951      2.00000
    208      -4.1728      2.00000
    209      -4.1509      2.00000
    210      -4.1275      2.00000
    211      -4.1013      2.00000
    212      -4.0783      2.00000
    213      -4.0658      2.00000
    214      -4.0555      2.00000
    215      -4.0218      2.00000
    216      -4.0053      2.00000
    217      -3.9530      2.00000
    218      -3.9115      2.00000
    219      -3.8996      2.00000
    220      -3.8922      2.00000
    221      -3.8728      2.00000
    222      -3.8485      2.00000
    223      -3.8412      2.00000
    224      -3.8306      2.00000
    225      -3.8175      2.00000
    226      -3.7774      2.00000
    227      -3.7556      2.00000
    228      -3.7213      2.00000
    229      -3.7150      2.00000
    230      -3.7075      2.00000
    231      -3.6797      2.00000
    232      -3.6471      2.00000
    233      -3.6304      2.00000
    234      -3.6130      2.00000
    235      -3.5930      2.00000
    236      -3.5574      2.00000
    237      -3.5453      2.00000
    238      -3.5272      2.00000
    239      -3.5132      2.00000
    240      -3.4747      2.00000
    241      -3.3979      2.00000
    242      -3.3592      2.00000
    243      -3.3410      2.00000
    244      -3.3237      2.00000
    245      -3.3038      2.00000
    246      -3.2992      2.00000
    247      -3.2873      2.00000
    248      -3.2808      2.00000
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    250      -3.2372      2.00000
    251      -3.1881      2.00000
    252      -3.1476      2.00000
    253      -3.1279      2.00000
    254      -3.1146      2.00000
    255      -3.1069      2.00000
    256      -3.0840      2.00000
    257      -3.0700      2.00000
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    259      -3.0378      2.00000
    260      -3.0145      2.00000
    261      -2.9952      2.00000
    262      -2.9720      2.00000
    263      -2.9591      2.00000
    264      -2.9461      2.00000
    265      -2.9209      2.00000
    266      -2.8686      2.00000
    267      -2.8530      2.00000
    268      -2.8464      2.00000
    269      -2.7970      2.00000
    270      -2.7471      2.00000
    271      -2.7240      2.00000
    272      -2.6535      2.00000
    273      -2.6448      2.00000
    274      -2.6188      2.00000
    275      -2.5923      2.00000
    276      -2.5290      2.00000
    277      -2.4795      2.00000
    278      -2.4359      2.00001
    279      -2.2365      2.00260
    280      -1.9081      1.99571
    281       2.6333     -0.00000
    282       3.0827     -0.00000
    283       3.5891      0.00000
    284       3.6444      0.00000
    285       3.9141      0.00000
    286       4.1337      0.00000
    287       4.2620      0.00000
    288       4.5976      0.00000
    289       4.7133      0.00000
    290       4.7601      0.00000
    291       4.7849      0.00000
    292       4.8092      0.00000
    293       4.9496      0.00000
    294       5.0512      0.00000
    295       5.1065      0.00000
    296       5.1848      0.00000
    297       5.3380      0.00000
    298       5.4388      0.00000
    299       5.5632      0.00000
    300       5.6198      0.00000
    301       5.6753      0.00000
    302       5.6827      0.00000
    303       5.7525      0.00000
    304       5.7839      0.00000
    305       5.8444      0.00000
    306       5.9290      0.00000
    307       5.9417      0.00000
    308       6.0346      0.00000
    309       6.0524      0.00000
    310       6.1333      0.00000
    311       6.1446      0.00000
    312       6.1823      0.00000
    313       6.2259      0.00000
    314       6.2902      0.00000
    315       6.3461      0.00000
    316       6.3675      0.00000
    317       6.3908      0.00000
    318       6.4443      0.00000
    319       6.4741      0.00000
    320       6.5166      0.00000
    321       6.5594      0.00000
    322       6.5695      0.00000
    323       6.6035      0.00000
    324       6.6166      0.00000
    325       6.6945      0.00000
    326       6.7194      0.00000
    327       6.7473      0.00000
    328       6.7599      0.00000
    329       6.7791      0.00000
    330       6.8135      0.00000
    331       6.8331      0.00000
    332       6.8623      0.00000
    333       6.8812      0.00000
    334       6.9060      0.00000
    335       6.9197      0.00000
    336       6.9535      0.00000
    337       6.9599      0.00000
    338       6.9924      0.00000
    339       7.0302      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3384      2.00000
      2     -21.8039      2.00000
      3     -21.7288      2.00000
      4     -21.6712      2.00000
      5     -21.5967      2.00000
      6     -21.5405      2.00000
      7     -21.5209      2.00000
      8     -21.4265      2.00000
      9     -21.3566      2.00000
     10     -21.3374      2.00000
     11     -21.3110      2.00000
     12     -21.2708      2.00000
     13     -21.2495      2.00000
     14     -21.2404      2.00000
     15     -21.2279      2.00000
     16     -21.2084      2.00000
     17     -21.1811      2.00000
     18     -20.9573      2.00000
     19     -20.9267      2.00000
     20     -20.8527      2.00000
     21     -20.8073      2.00000
     22     -20.7576      2.00000
     23     -20.7294      2.00000
     24     -20.6827      2.00000
     25     -20.6439      2.00000
     26     -20.6201      2.00000
     27     -20.5572      2.00000
     28     -20.5432      2.00000
     29     -20.5242      2.00000
     30     -20.4956      2.00000
     31     -20.4243      2.00000
     32     -20.3430      2.00000
     33     -20.3000      2.00000
     34     -20.2450      2.00000
     35     -20.2362      2.00000
     36     -20.2241      2.00000
     37     -20.1827      2.00000
     38     -20.1491      2.00000
     39     -20.1237      2.00000
     40     -20.0963      2.00000
     41     -20.0645      2.00000
     42     -20.0217      2.00000
     43     -20.0105      2.00000
     44     -19.9861      2.00000
     45     -19.9771      2.00000
     46     -19.9480      2.00000
     47     -19.9183      2.00000
     48     -19.8903      2.00000
     49     -19.8784      2.00000
     50     -19.8689      2.00000
     51     -19.8646      2.00000
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    297       5.2397      0.00000
    298       5.3449      0.00000
    299       5.4275      0.00000
    300       5.5731      0.00000
    301       5.6196      0.00000
    302       5.6440      0.00000
    303       5.6725      0.00000
    304       5.8044      0.00000
    305       5.8904      0.00000
    306       5.9569      0.00000
    307       6.0418      0.00000
    308       6.0973      0.00000
    309       6.1959      0.00000
    310       6.2203      0.00000
    311       6.2712      0.00000
    312       6.3233      0.00000
    313       6.3489      0.00000
    314       6.3638      0.00000
    315       6.3982      0.00000
    316       6.4346      0.00000
    317       6.4832      0.00000
    318       6.5178      0.00000
    319       6.5356      0.00000
    320       6.5552      0.00000
    321       6.5915      0.00000
    322       6.6186      0.00000
    323       6.6625      0.00000
    324       6.7117      0.00000
    325       6.7233      0.00000
    326       6.7466      0.00000
    327       6.7972      0.00000
    328       6.8082      0.00000
    329       6.8284      0.00000
    330       6.8664      0.00000
    331       6.8789      0.00000
    332       6.9017      0.00000
    333       6.9107      0.00000
    334       6.9535      0.00000
    335       6.9673      0.00000
    336       6.9876      0.00000
    337       6.9970      0.00000
    338       7.0332      0.00000
    339       7.0916      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
 19.205  26.799  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.799  37.402  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.987  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.987
 -0.003  -0.005   7.987  -0.000   0.000  14.905  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.905
 total augmentation occupancy for first ion, spin component:           1
 13.358  -7.078   0.199   0.012   0.077  -0.081  -0.006  -0.034
 -7.078   3.882  -0.118  -0.008  -0.043   0.047   0.004   0.020
  0.199  -0.118   5.980   0.060  -0.120  -1.969  -0.016   0.046
  0.012  -0.008   0.060   6.441   0.021  -0.016  -2.148  -0.009
  0.077  -0.043  -0.120   0.021   5.978   0.046  -0.009  -1.966
 -0.081   0.047  -1.969  -0.016   0.046   0.668   0.005  -0.018
 -0.006   0.004  -0.016  -2.148  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.046  -0.009  -1.966  -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   57515.34077 57509.45510-69093.49781   -57.94817   339.09087  -110.65936
  Hartree 67497.45522 67224.20201-56838.07262    12.71020   405.62217   -86.35434
  E(xc)   -2609.98186 -2608.51368 -2609.81908     0.64790    -0.21880    -0.18502
  Local  ************************118029.68055    54.19702  -770.99286   173.33845
  n-local  -802.34246  -795.95112  -784.26654   -10.69379    -5.47428     0.37730
  augment   335.63893   331.92323   330.11288     0.76947     2.24100     1.33303
  Kinetic 10528.57272 10471.03547 10437.92201    10.12507    33.41264    17.25919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.0917624    -26.9148669    -44.3434117      9.8076867      3.6807485     -4.8907512
  in kB      -16.6316487    -19.3852078    -31.9379714      7.0639044      2.6510283     -3.5225226
  external PRESSURE =     -22.6516093 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
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.108E+02 0.737E+02   -.415E+01 -.100E+02 -.735E+02   -.444E+00 -.719E+00 -.632E-01   -.369E-04 -.746E-04 -.151E-03
   0.229E+01 0.775E+01 0.231E+03   -.244E+01 -.754E+01 -.231E+03   0.827E-01 -.259E+00 -.335E+00   -.179E-04 -.482E-04 0.138E-03
   0.427E+02 0.556E+02 -.455E+03   -.425E+02 -.566E+02 0.455E+03   -.187E+00 0.948E+00 -.327E+00   0.251E-04 -.152E-03 0.321E-03
   0.234E+01 -.914E+01 0.508E+03   -.267E+01 0.118E+02 -.509E+03   0.321E+00 -.271E+01 0.145E+01   0.373E-04 -.646E-04 0.251E-03
   0.176E+02 -.377E+00 -.758E+02   -.149E+02 0.158E+01 0.765E+02   -.295E+01 -.727E+00 -.133E+01   -.997E-04 -.594E-04 -.244E-03
   0.815E+01 0.277E+00 0.375E+03   -.797E+01 -.101E+00 -.375E+03   -.196E+00 -.159E+00 0.270E+00   -.565E-04 -.478E-04 0.356E-03
   -.928E+01 0.494E+01 -.216E+03   0.287E+01 -.232E+01 0.217E+03   0.649E+01 -.261E+01 -.977E+00   0.299E-04 -.133E-03 -.240E-04
   -.310E+00 0.534E-01 0.746E+02   0.193E+00 -.261E+00 -.744E+02   0.118E-01 -.131E-01 0.152E-02   -.286E-04 0.605E-04 -.129E-03
   -.342E+00 0.566E+01 0.228E+03   0.229E+00 -.531E+01 -.227E+03   0.941E-01 -.353E+00 -.281E+00   -.703E-05 0.196E-04 0.154E-03
   0.176E+02 -.694E+02 -.469E+03   -.195E+02 0.674E+02 0.466E+03   0.241E+01 0.181E+01 0.338E+01   0.137E-04 0.203E-03 0.629E-03
   0.314E+01 -.145E+02 0.509E+03   -.337E+01 0.171E+02 -.511E+03   0.231E+00 -.262E+01 0.159E+01   0.368E-04 0.146E-03 0.130E-03
   0.103E+02 0.381E+01 -.102E+03   -.976E+01 -.410E+01 0.101E+03   -.309E+00 0.166E+00 0.613E+00   -.124E-03 0.443E-04 -.127E-03
   0.662E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.749E-01 -.229E-01 0.352E+00   -.651E-04 0.834E-04 0.325E-03
   0.139E+01 0.190E+02 -.272E+03   -.767E+00 -.182E+02 0.274E+03   -.544E+00 -.862E+00 -.118E+01   0.692E-05 0.117E-03 0.450E-04
   -.379E+01 -.177E+01 0.813E+02   0.385E+01 0.130E+01 -.817E+02   -.414E-01 0.422E+00 0.229E+00   0.586E-04 -.801E-04 -.877E-04
   -.647E+01 0.632E+01 0.227E+03   0.646E+01 -.603E+01 -.227E+03   0.799E-01 -.316E+00 0.223E+00   0.649E-05 -.250E-04 0.168E-03
   -.467E+02 0.857E+02 -.491E+03   0.438E+02 -.821E+02 0.489E+03   0.291E+01 -.367E+01 0.242E+01   -.238E-04 -.108E-03 0.249E-03
   -.587E+01 -.434E+01 0.511E+03   0.548E+01 0.713E+01 -.513E+03   0.430E+00 -.281E+01 0.155E+01   -.748E-05 -.787E-04 0.360E-03
   0.162E+01 -.166E+02 -.648E+02   -.228E+01 0.178E+02 0.645E+02   0.342E+00 -.363E+00 0.105E+00   0.106E-03 -.820E-04 -.252E-03
   -.126E+01 0.699E+00 0.381E+03   0.130E+01 -.678E+00 -.381E+03   -.186E-01 0.333E-01 -.355E+00   0.243E-04 -.554E-04 0.369E-03
   -.103E+02 -.226E+02 -.227E+03   0.130E+02 0.224E+02 0.225E+03   -.265E+01 0.169E+00 0.145E+01   0.419E-06 -.942E-04 -.139E-04
   -.269E+01 -.840E+01 0.747E+02   0.251E+01 0.742E+01 -.743E+02   0.121E+00 0.908E+00 -.231E+00   0.601E-04 0.948E-04 -.124E-03
   0.116E-01 0.454E+01 0.232E+03   0.354E+00 -.432E+01 -.233E+03   -.310E+00 -.197E+00 0.227E+00   -.119E-04 0.328E-04 0.180E-03
   -.340E+02 -.735E+02 -.475E+03   0.297E+02 0.749E+02 0.479E+03   0.385E+01 -.157E+01 -.386E+01   -.478E-05 0.121E-03 0.461E-03
   -.662E+01 -.678E+01 0.512E+03   0.609E+01 0.957E+01 -.514E+03   0.568E+00 -.279E+01 0.157E+01   -.724E-05 0.150E-03 0.270E-03
   -.313E+01 0.392E+01 -.103E+03   0.213E+01 -.539E+01 0.101E+03   0.131E+01 0.832E+00 0.228E+01   0.108E-03 0.415E-04 -.165E-03
   -.265E+01 -.643E+01 0.385E+03   0.244E+01 0.607E+01 -.385E+03   0.216E+00 0.366E+00 -.932E-01   0.200E-04 0.956E-04 0.362E-03
   -.242E+02 0.153E+02 -.279E+03   0.216E+02 -.161E+02 0.278E+03   0.262E+01 0.922E+00 0.633E+00   -.134E-04 0.803E-04 0.269E-04
   -.260E+02 0.239E+02 -.553E+03   0.297E+02 -.234E+02 0.550E+03   -.358E+01 -.615E+00 0.251E+01   -.314E-04 0.156E-04 0.536E-03
   -.426E+01 0.685E+02 -.571E+03   0.158E+01 -.667E+02 0.568E+03   0.258E+01 -.144E+01 0.322E+01   0.549E-04 -.172E-03 0.469E-03
   0.506E+02 -.418E+02 -.588E+03   -.427E+02 0.391E+02 0.581E+03   -.720E+01 0.233E+01 0.596E+01   -.103E-03 0.156E-03 0.604E-03
   0.765E+02 -.482E+02 0.903E+03   -.963E+02 0.413E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.100E-03 -.162E-03 0.428E-04
   0.518E+02 -.256E+02 -.115E+03   -.621E+02 0.377E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.179E-03 -.130E-03 -.263E-03
   0.108E+03 0.535E+01 0.458E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.173E+01 -.310E+00   -.260E-04 -.951E-04 0.389E-03
   0.840E+02 0.966E+02 -.344E+03   -.924E+02 -.107E+03 0.325E+03   0.837E+01 0.102E+02 0.188E+02   -.325E-04 -.332E-03 0.229E-03
   -.379E+02 0.794E+02 0.863E+03   0.314E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   0.670E-05 -.283E-03 0.184E-04
   -.624E+02 -.289E+02 0.698E+02   0.808E+02 0.384E+02 -.788E+02   -.184E+02 -.973E+01 0.888E+01   -.141E-03 -.142E-03 -.362E-03
   -.857E+02 0.654E+01 0.447E+03   0.107E+03 -.911E+01 -.447E+03   -.211E+02 0.249E+01 -.123E+00   -.264E-04 -.707E-04 0.452E-03
   0.226E+02 -.259E+02 -.626E+03   -.145E+02 0.126E+02 0.642E+03   -.813E+01 0.131E+02 -.160E+02   0.618E-05 0.737E-04 0.491E-03
   0.167E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.431E+01   -.103E-03 -.538E-04 0.614E-03
   0.631E+02 -.792E+01 -.940E+02   -.770E+02 0.487E+01 0.785E+02   0.134E+02 0.238E+01 0.167E+02   0.149E-03 -.124E-03 -.473E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.449E+01   -.729E-04 -.716E-04 0.529E-03
   0.465E+02 -.850E+02 -.326E+03   -.518E+02 0.102E+03 0.343E+03   0.535E+01 -.172E+02 -.164E+02   -.155E-03 -.151E-03 -.262E-03
   -.215E+02 0.975E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.905E+01   -.184E-04 -.538E-04 -.972E-04
   0.793E+02 0.882E+02 -.863E+03   -.823E+02 -.720E+02 0.895E+03   0.300E+01 -.162E+02 -.311E+02   0.995E-04 -.266E-03 0.466E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.586E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   -.385E-04 -.147E-03 0.733E-04
   -.590E+02 0.111E+03 -.945E+03   0.629E+02 -.118E+03 0.967E+03   -.390E+01 0.709E+01 -.225E+02   -.534E-04 -.898E-05 0.559E-03
   0.898E+02 -.468E+02 0.892E+03   -.116E+03 0.423E+02 -.912E+03   0.262E+02 0.446E+01 0.204E+02   0.225E-03 -.174E-03 0.450E-03
   0.728E+02 -.452E+02 -.687E+02   -.882E+02 0.544E+02 0.780E+02   0.152E+02 -.899E+01 -.980E+01   -.125E-03 0.978E-04 -.333E-03
   0.103E+03 -.251E+00 0.455E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.152E+01 -.494E+00   -.362E-05 0.116E-03 0.410E-03
   -.678E+02 -.816E+01 -.436E+03   0.837E+02 -.552E+01 0.423E+03   -.158E+02 0.138E+02 0.137E+02   0.216E-05 0.453E-03 0.274E-03
   -.459E+02 0.852E+02 0.860E+03   0.401E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.457E-04 0.318E-03 -.483E-04
   -.518E+02 -.408E+02 0.590E+02   0.663E+02 0.514E+02 -.700E+02   -.145E+02 -.105E+02 0.110E+02   -.161E-03 0.161E-03 -.189E-03
   -.892E+02 0.386E+01 0.447E+03   0.111E+03 -.558E+01 -.447E+03   -.219E+02 0.169E+01 -.254E+00   -.416E-04 0.276E-04 0.443E-03
   -.676E+02 0.802E+02 -.701E+03   0.880E+02 -.884E+02 0.718E+03   -.204E+02 0.813E+01 -.170E+02   -.188E-04 -.118E-04 0.429E-03
   0.996E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.242E+01   -.118E-03 0.243E-03 0.569E-03
   0.463E+02 0.300E+02 -.145E+03   -.577E+02 -.340E+02 0.128E+03   0.115E+02 0.403E+01 0.170E+02   0.126E-03 0.142E-03 -.162E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.162E+01 -.211E+02 -.382E+01   -.102E-03 0.128E-03 0.420E-03
   0.567E+02 0.929E+01 -.405E+03   -.684E+02 -.689E+01 0.422E+03   0.118E+02 -.245E+01 -.171E+02   -.123E-03 0.132E-03 -.928E-04
   -.357E+02 0.767E+02 0.131E+03   0.451E+02 -.958E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   -.217E-05 0.735E-04 -.146E-03
   -.412E+02 -.394E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.333E-04 0.457E-04 0.165E-03
   -.102E+03 -.658E+02 -.941E+03   0.113E+03 0.728E+02 0.965E+03   -.106E+02 -.690E+01 -.238E+02   0.383E-04 0.105E-03 0.956E-03
   0.685E+02 -.479E+02 0.909E+03   -.899E+02 0.412E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   -.738E-05 -.120E-03 0.229E-03
   0.536E+02 -.178E+02 -.118E+03   -.667E+02 0.316E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.224E-03 -.157E-03 -.326E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.915E-04 -.879E-04 0.538E-03
   -.186E+02 0.110E+03 -.348E+03   0.829E+01 -.124E+03 0.329E+03   0.104E+02 0.145E+02 0.187E+02   0.179E-03 -.295E-03 0.103E-03
   -.577E+02 0.823E+02 0.856E+03   0.544E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.166E-03 -.260E-03 0.184E-03
   -.783E+02 -.456E+02 0.117E+03   0.964E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.921E-04 -.146E-03 -.312E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.157E+02   -.106E-05 -.706E-04 0.323E-03
   -.739E+02 -.104E+03 -.495E+03   0.834E+02 0.128E+03 0.489E+03   -.948E+01 -.238E+02 0.594E+01   -.157E-03 -.154E-03 0.388E-03
   0.416E-01 0.701E+02 0.696E+03   0.383E+00 -.869E+02 -.700E+03   -.365E+00 0.168E+02 0.361E+01   0.877E-04 -.108E-03 0.541E-03
   0.783E+01 0.622E+02 -.128E+03   -.120E+02 -.781E+02 0.114E+03   0.523E+01 0.156E+02 0.122E+02   -.189E-03 -.168E-03 -.104E-03
   0.547E+01 -.823E+02 0.643E+03   -.829E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.494E+01   0.562E-04 -.123E-03 0.666E-03
   -.731E+01 -.145E+03 -.321E+03   -.140E+00 0.166E+03 0.335E+03   0.748E+01 -.211E+02 -.141E+02   0.230E-03 -.760E-04 -.228E-03
   -.311E+02 0.590E+02 0.147E+03   0.362E+02 -.741E+02 -.135E+03   -.526E+01 0.152E+02 -.119E+02   -.111E-04 -.402E-04 0.317E-04
   0.160E+02 0.210E+03 -.903E+03   -.219E+02 -.234E+03 0.919E+03   0.582E+01 0.243E+02 -.153E+02   -.517E-05 -.274E-03 0.639E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.334E+01 -.163E+02 0.899E+01   0.582E-04 -.130E-03 0.849E-04
   0.748E+02 0.113E+03 -.999E+03   -.878E+02 -.115E+03 0.103E+04   0.131E+02 0.143E+01 -.300E+02   0.133E-03 -.337E-03 0.847E-03
   0.705E+02 -.469E+02 0.905E+03   -.927E+02 0.410E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   -.342E-04 -.256E-03 0.620E-03
   0.461E+02 -.587E+02 -.111E+03   -.573E+02 0.709E+02 0.126E+03   0.110E+02 -.121E+02 -.154E+02   0.254E-03 0.134E-03 -.455E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.633E-04 0.859E-04 0.588E-03
   -.181E+02 0.641E+01 -.493E+03   0.194E+02 -.220E+02 0.483E+03   -.109E+01 0.155E+02 0.106E+02   -.637E-04 0.320E-03 0.401E-03
   -.553E+02 0.821E+02 0.856E+03   0.509E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.105E-03 0.332E-03 0.227E-03
   -.600E+02 -.361E+02 0.809E+02   0.751E+02 0.481E+02 -.938E+02   -.151E+02 -.119E+02 0.129E+02   0.502E-04 0.150E-03 -.980E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.205E-04 0.880E-04 0.339E-03
   -.108E+03 0.583E+02 -.649E+03   0.127E+03 -.664E+02 0.656E+03   -.184E+02 0.808E+01 -.772E+01   -.132E-03 -.901E-04 0.203E-03
   0.454E+01 0.491E+02 0.702E+03   -.461E+01 -.641E+02 -.705E+03   0.131E+00 0.150E+02 0.382E+01   0.944E-04 0.280E-03 0.440E-03
   0.447E+02 0.633E+02 -.179E+03   -.583E+02 -.773E+02 0.163E+03   0.128E+02 0.143E+02 0.172E+02   -.577E-04 0.205E-03 -.267E-03
   0.114E+01 -.922E+02 0.655E+03   -.332E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.395E+01   0.848E-04 0.133E-03 0.540E-03
   0.265E+02 0.172E+02 -.389E+03   -.368E+02 -.108E+02 0.402E+03   0.103E+02 -.643E+01 -.126E+02   0.159E-03 0.618E-04 -.962E-04
   -.360E+02 0.228E+02 0.127E+03   0.458E+02 -.302E+02 -.113E+03   -.975E+01 0.742E+01 -.144E+02   -.215E-04 0.959E-04 -.370E-05
   0.452E+02 -.926E+02 -.633E+03   -.565E+02 0.906E+02 0.610E+03   0.115E+02 0.218E+01 0.229E+02   0.165E-03 0.347E-03 0.888E-03
   -.231E+02 -.527E+02 0.302E+03   0.288E+02 0.658E+02 -.313E+03   -.564E+01 -.131E+02 0.113E+02   0.468E-04 0.911E-04 0.149E-03
   0.775E+02 -.135E+03 -.837E+03   -.835E+02 0.146E+03 0.852E+03   0.676E+01 -.123E+02 -.145E+02   -.253E-03 0.497E-03 0.115E-02
   0.204E+02 0.942E+02 -.943E+03   -.159E+02 -.994E+02 0.962E+03   -.490E+01 0.567E+01 -.190E+02   0.992E-05 -.163E-03 0.995E-03
   0.640E+01 -.190E+01 -.492E+03   -.279E+02 0.259E+02 0.485E+03   0.215E+02 -.241E+02 0.713E+01   0.193E-03 -.259E-03 0.379E-03
   -.775E+02 -.160E+03 -.948E+03   0.104E+03 0.153E+03 0.975E+03   -.266E+02 0.676E+01 -.277E+02   -.286E-03 -.122E-03 0.338E-03
   -.971E+02 0.830E+01 -.926E+03   0.119E+03 0.228E+02 0.937E+03   -.217E+02 -.312E+02 -.106E+02   -.196E-03 -.157E-04 0.123E-02
   0.846E+02 -.150E+03 -.701E+03   -.964E+02 0.172E+03 0.674E+03   0.125E+02 -.225E+02 0.280E+02   -.197E-04 0.254E-03 0.983E-03
   -.530E+02 0.255E+02 -.911E+03   0.333E+02 -.433E+02 0.930E+03   0.185E+02 0.186E+02 -.203E+02   -.909E-04 -.488E-04 0.662E-03
   0.113E+03 -.115E+03 -.763E+03   -.141E+03 0.130E+03 0.782E+03   0.240E+02 -.120E+02 -.186E+02   -.474E-03 0.147E-03 0.753E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.201E-06 -.463E-04 0.545E-05
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.283E-04 -.625E-04 0.425E-05
   -.197E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.665E-05 -.528E-05 0.463E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.229E-04 0.531E-04 -.310E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   -.493E-05 -.467E-04 0.290E-04
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.835E-05 -.648E-04 0.237E-04
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.234E-04 -.238E-04 0.734E-04
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.377E-05 0.590E-04 0.679E-05
   -.316E+02 0.390E+02 -.275E+02   0.372E+02 -.421E+02 0.229E+02   -.560E+01 0.311E+01 0.450E+01   0.933E-05 -.342E-04 0.332E-04
   0.457E+02 0.546E+02 -.956E+02   -.516E+02 -.593E+02 0.922E+02   0.580E+01 0.466E+01 0.341E+01   -.741E-05 -.305E-04 0.529E-04
   0.478E+02 -.751E+02 -.145E+03   -.528E+02 0.817E+02 0.145E+03   0.502E+01 -.659E+01 0.554E+00   -.346E-04 -.371E-04 0.739E-04
   -.249E+02 0.747E+02 -.162E+03   0.273E+02 -.824E+02 0.162E+03   -.239E+01 0.775E+01 -.424E+00   -.483E-06 0.369E-05 0.178E-03
   0.294E+02 -.413E+01 -.198E+03   -.337E+02 0.160E+01 0.205E+03   0.425E+01 0.251E+01 -.660E+01   -.798E-07 0.227E-04 0.194E-03
   -.864E+02 -.201E+02 -.156E+03   0.927E+02 0.223E+02 0.156E+03   -.739E+01 -.193E+01 -.124E+01   0.232E-05 0.254E-05 0.508E-04
   -.554E+02 0.243E+02 -.160E+03   0.669E+02 -.305E+02 0.166E+03   -.803E+01 0.451E+01 -.505E+01   -.858E-04 0.131E-04 0.310E-04
   0.457E+02 -.468E+02 -.813E+02   -.471E+02 0.476E+02 0.750E+02   0.281E+01 -.169E+01 0.686E+01   -.461E-04 0.288E-04 0.126E-03
 -----------------------------------------------------------------------------------------------
   -.118E+03 -.601E+02 0.790E+02   -.213E-13 -.583E-12 -.296E-11   0.118E+03 0.602E+02 -.790E+02   -.483E-03 -.419E-03 0.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181        -0.001010      0.071668      0.111347
      3.62532      1.19678      7.19420        -0.071797     -0.050332     -0.043584
      2.95010      0.85981     14.26327        -0.022726     -0.047070     -0.058062
      0.96230      3.86229      3.50492        -0.007509     -0.036810      0.006933
      0.89405      3.71081     10.83523        -0.180188      0.472002     -0.622918
      3.40850      3.60253      5.35461        -0.013867      0.016245     -0.052274
      3.34573      3.38252     12.56698         0.083251      0.013652      0.152868
      1.23929      6.13935      8.94711        -0.105564     -0.220740      0.236973
      3.68274      6.07182      7.18273        -0.019432      0.001023      0.062609
      3.20147      5.76995     14.47053         0.471317     -0.186028      0.338726
      1.08982      8.71998      3.43246        -0.003383     -0.008356     -0.009694
      0.84398      8.52481     10.85858         0.258422     -0.121993     -0.076192
      3.48793      8.48349      5.35145        -0.012203     -0.030304     -0.058783
      3.35019      8.17936     12.62732         0.081338     -0.057920      0.069872
      6.07189      1.67656      9.05853         0.016985     -0.049031     -0.174793
      8.45604      0.95268      7.21879         0.076667     -0.025133     -0.074380
      7.93238      1.18409     14.44726        -0.044234     -0.018224      0.020892
      5.79779      3.58460      3.47826         0.036467     -0.021857      0.013409
      5.83046      4.12716     10.79817        -0.314590      0.848824     -0.214094
      8.23616      3.37556      5.37470         0.017435      0.053530     -0.056626
      8.14999      3.43864     12.55414         0.059249     -0.030215     -0.018996
      6.14379      6.60354      9.02142        -0.064167     -0.073618      0.143081
      8.51838      5.88055      7.14556         0.054380      0.024860      0.051441
      7.97524      6.39778     15.25282        -0.457742     -0.154141     -0.035501
      5.86898      8.46188      3.45629         0.038067      0.001300      0.030087
      5.73321      9.00119     10.85066         0.317472     -0.642228      0.572890
      8.33456      8.27454      5.30321         0.003799      0.003706     -0.080823
      8.18063      8.33855     12.75949         0.027706      0.124415     -0.074134
      9.40317      3.77122     15.24497         0.090770     -0.096601      0.040141
      5.29298      2.08933     15.22104        -0.099136      0.421472      0.254214
      5.57941      4.97785     16.44489         0.687586     -0.437312     -0.523767
      0.68013      0.15666      2.41968        -0.010125     -0.014092      0.007484
      0.77674      0.28839     10.27115        -0.116740      0.019287     -0.090887
      2.92021      2.35439      6.28671         0.004073      0.015177      0.020428
      2.94335      1.81980     12.93768        -0.022160      0.037979     -0.068317
      1.48725      2.62644      2.51923         0.007428      0.036093     -0.000876
      1.50449      2.70336      9.72062        -0.020609     -0.157609     -0.084326
      4.05737      4.77897      6.27447         0.021850     -0.079222     -0.022507
      3.47955      4.26759     13.93941         0.010305     -0.147271     -0.044238
      4.51547      3.01862      4.31122         0.036700     -0.020712     -0.003855
      4.35234      3.66185     11.25916        -0.532698     -0.675325      1.248568
      2.15280      4.25210      4.55288        -0.046664      0.021692      0.003426
      1.91258      3.96362     12.03392         0.043070      0.012089      0.009827
      2.58763      0.69299      8.34567         0.032492     -0.003980     -0.032164
      1.47529      0.69513     14.93415        -0.060481      0.009512      0.002632
      0.11914      1.41836      7.87318        -0.041918      0.027226     -0.041369
      8.73602      2.24362     15.42137         0.009937      0.060698      0.019663
      0.47749      5.07869      2.56876        -0.005354     -0.010866      0.011448
      0.67346      5.14452     10.10211        -0.262893      0.166614     -0.465628
      2.98699      7.24018      6.28258        -0.015535      0.055085     -0.021403
      3.67519      6.69627     13.19425         0.124551      0.092203      0.257466
      1.59822      7.43957      2.49717         0.005268     -0.004733      0.007536
      1.38621      7.59228      9.65365        -0.023080      0.123614      0.041433
      4.09230      9.67716      6.28416         0.018937     -0.034446      0.007933
      3.65749      9.20057     13.85724        -0.008492     -0.077100     -0.068452
      4.62673      7.89546      4.34654         0.018989      0.003554      0.015781
      4.26854      8.48829     11.32903         0.178025      0.041333     -0.159933
      2.25809      9.11915      4.50065        -0.025625      0.026160      0.014995
      1.80181      8.42656     12.17363         0.069835     -0.044413      0.019244
      2.68258      5.63446      8.39551         0.064431      0.022533     -0.079216
      0.26254      6.26723      7.65904        -0.014040      0.063542     -0.086788
      9.01057      5.24595     15.90948        -0.062320      0.103289      0.037365
      5.41966      9.63397      2.44706         0.009839     -0.012809      0.001146
      5.59094      0.79048     10.34187         0.076850     -0.039940      0.221084
      7.94797      1.90773      6.00750        -0.027707      0.031913      0.024773
      7.63918      1.95184     13.02593         0.040795      0.034786     -0.030316
      6.32127      2.31611      2.53522        -0.016940      0.021071     -0.000706
      6.40232      3.17232      9.60885         0.082070     -0.057797      0.179375
      8.54868      4.34355      6.64167        -0.013509     -0.093543     -0.047137
      8.97212      4.17314     13.72533         0.034716      0.041299      0.002473
      9.48451      3.21744      4.35364         0.059064     -0.030236     -0.014538
      9.20524      3.18990     11.41077         1.045726     -0.319138     -1.723703
      6.96219      3.95791      4.55639        -0.049259      0.014556     -0.000558
      6.86013      4.24707     12.05345         0.035729      0.004898     -0.012301
      7.37668      0.95853      8.42851        -0.082327      0.024827      0.064880
      6.51185      0.94523     15.24937        -0.100744      0.061773     -0.008629
      4.93530      1.82047      7.91530         0.065367      0.015808      0.070336
      3.82675      1.45321     15.51636         0.174507     -0.015470     -0.014299
      5.38295      4.77343      2.47535        -0.007442      0.001589     -0.020005
      5.71103      5.65066     10.26152        -0.186600      0.065080     -0.350746
      8.03299      6.78748      5.88898        -0.033206      0.045908     -0.010976
      8.13405      7.00205     13.71151         0.147221     -0.123993      0.156564
      6.36138      7.17899      2.51733         0.011691      0.014468      0.001745
      6.30128      8.10329      9.62575        -0.007848      0.111132     -0.066909
      8.65088      9.21306      6.59520         0.009693     -0.033062      0.003586
      8.63701      9.53034     13.90605         0.033130      0.011615     -0.018193
      9.58184      8.14126      4.28272         0.068922     -0.025147      0.000747
      9.10970      8.08260     11.38462        -0.770798      0.362799      1.687293
      7.06457      8.87128      4.48811        -0.063157      0.041424     -0.016346
      6.73642      8.83643     12.16361         0.062567     -0.008409      0.007826
      7.54638      6.06967      8.42733        -0.014880     -0.010423     -0.019480
      6.52394      5.63167     15.26147         0.190428      0.188611      0.122226
      5.05150      6.64868      7.82851        -0.001827      0.019561     -0.060057
      4.09156      5.80197     15.91904         0.720531     -0.814535     -0.174852
      5.50411      3.32473     16.25204        -0.410554      0.463414     -0.266211
      5.27859      2.61978     13.65677         0.001872     -0.124550     -0.010723
      8.07916      7.59379     16.37195         0.038854     -0.116202     -0.060259
      1.18186      3.56778     15.77430        -0.040049     -0.047111     -0.043552
      1.65259      6.28549     14.68785         0.628587     -0.058245      0.333539
      6.53041      4.84855     17.89025        -1.182381      0.797932     -0.612022
      4.04872      6.36779     18.34670        -4.643521      2.565307     -0.379796
      0.98784      1.10046      2.51593         0.002668     -0.016223     -0.010945
      1.92887      2.91052      1.70251         0.007029     -0.015515     -0.000372
      0.91756      5.97300      2.56970         0.008900      0.008279     -0.007629
      2.02938      7.68826      1.66312        -0.000064     -0.014127      0.010795
      5.75480      0.82636      2.53414         0.003711     -0.014015     -0.025866
      6.69750      2.58163      1.68004         0.000832     -0.011464      0.004801
      5.75744      5.69562      2.54052         0.013636      0.016182     -0.007934
      6.75099      7.43171      1.66419         0.005243     -0.018664      0.008783
      5.99276      2.21715     13.11464        -0.002960     -0.014131     -0.048963
      0.79723      0.13996     14.50500        -0.080210     -0.040867     -0.022749
      7.48155      8.35432     16.27710         0.008296      0.015397     -0.005844
      1.44893      2.62505     15.81107         0.007620      0.033863     -0.003479
      1.16984      5.97335     15.47464         0.001602     -0.015791      0.115380
      7.47458      5.12032     18.01524        -1.016654      0.221445     -0.602867
      4.76243      5.96959     18.73564         3.449702     -1.681456      0.661045
      3.74062      6.56083     17.42353         1.424719     -0.874766      0.634440
 -----------------------------------------------------------------------------------
    total drift:                                0.072505      0.047899      0.067056


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.0721320698 eV

  energy  without entropy=     -845.0847060130  energy(sigma->0) =     -845.07632338
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.632   0.990   0.506   2.127
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.154
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.471   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.619   0.942   0.466   2.027
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.624   0.986   0.516   2.126
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.130
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.617   0.934   0.458   2.009
   25        0.629   0.983   0.500   2.112
   26        0.616   0.967   0.503   2.085
   27        0.617   0.981   0.518   2.116
   28        0.601   0.899   0.439   1.940
   29        0.623   0.956   0.474   2.053
   30        0.626   0.970   0.488   2.084
   31        0.598   0.843   0.383   1.824
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.979   0.006   4.220
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.001   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.008   0.006   4.252
   44        1.235   2.991   0.006   4.232
   45        1.240   2.972   0.010   4.221
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.984   0.006   4.226
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.001   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.234   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.950   0.006   4.197
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.243
   75        1.232   3.005   0.005   4.241
   76        1.241   2.952   0.007   4.200
   77        1.231   3.005   0.005   4.241
   78        1.245   2.970   0.008   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.972   0.005   4.206
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.241   2.972   0.006   4.219
   93        1.231   3.007   0.005   4.242
   94        1.239   2.913   0.004   4.157
   95        1.233   2.977   0.005   4.215
   96        1.246   2.981   0.011   4.237
   97        1.243   2.953   0.011   4.207
   98        1.246   2.955   0.011   4.212
   99        1.246   2.950   0.010   4.207
  100        1.237   2.921   0.008   4.167
  101        1.221   3.024   0.012   4.257
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.155
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.144   0.005   0.000   0.150
  116        0.170   0.008   0.001   0.179
  117        0.137   0.006   0.000   0.144
--------------------------------------------------
tot         108.07  239.11   15.98  363.17
 

 total amount of memory used by VASP MPI-rank0   426161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12095. 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):     1100.401
                            User time (sec):      906.307
                          System time (sec):      194.094
                         Elapsed time (sec):     1100.963
  
                   Maximum memory used (kb):      943424.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307087
                          Major page faults:            0
                 Voluntary context switches:        23079