iterations/neb0_image04_iter64_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  18:54:02
 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  0.300  0.087  0.608-  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  0.345  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  0.335  0.590  0.619-  39 1.62  99 1.63  51 1.64  94 1.67
  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  88 1.63  59 1.64
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.837  0.539-  57 1.62  51 1.62  55 1.63  59 1.64
  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  0.813  0.124  0.617-  66 1.64  76 1.65  47 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  68 1.63  74 1.63
  20  0.845  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.837  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.821  0.656  0.650-  92 1.63  97 1.64  82 1.65  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 1.67
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.841  0.857  0.545-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.966  0.388  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.541  0.215  0.649-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.574  0.509  0.696-  92 1.63  95 1.63 100 1.65  94 1.66
  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  0.300  0.185  0.551-   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  0.436  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  0.197  0.407  0.513-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.148  0.071  0.637- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.659-  17 1.65  29 1.67
  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  0.386  0.688  0.566-  14 1.62  10 1.64
  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  0.186  0.859  0.519-  14 1.64  12 1.64
  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  0.539  0.680-  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  0.785  0.202  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  0.923  0.429  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 1.57   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.437  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.666  0.100  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.391  0.148  0.661-  30 1.62   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  0.842  0.720  0.586-  28 1.64  24 1.65
  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  0.885  0.980  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  0.692  0.907  0.519-  28 1.64  26 1.67
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.675  0.574  0.648-  24 1.63  31 1.63
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.429  0.589  0.678-  31 1.66  10 1.67
  95  0.563  0.343  0.691-  30 1.61  31 1.63
  96  0.540  0.265  0.581- 110 0.98  30 1.65
  97  0.830  0.778  0.698- 112 0.97  24 1.64
  98  0.123  0.366  0.673- 113 0.98  29 1.62
  99  0.183  0.650  0.633- 114 0.97  10 1.63
 100  0.646  0.531  0.759- 115 0.97  31 1.65
 101  0.405  0.628  0.790- 116 0.97 117 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  0.225  0.559-  96 0.98
 111  0.078  0.013  0.619-  45 0.98
 112  0.770  0.857  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.130  0.610  0.665-  99 0.97
 115  0.746  0.538  0.760- 100 0.97
 116  0.502  0.627  0.798- 101 0.97
 117  0.403  0.657  0.750- 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
     0.300223770  0.087029950  0.608128020
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343081950  0.345062090  0.536122920
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.335485480  0.590417560  0.618626640
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345559120  0.836962840  0.539375780
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812674780  0.123683220  0.617290980
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.837285430  0.354218170  0.536026490
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.820514420  0.656317930  0.650312650
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840645350  0.857011300  0.544826090
     0.965940300  0.387902240  0.651004780
     0.540512450  0.215351590  0.648718010
     0.573804660  0.509390040  0.695981520
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.299562240  0.184855950  0.551246160
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.356668370  0.436244990  0.594582460
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196916760  0.406903530  0.513385230
     0.265553040  0.071117070  0.356231120
     0.148451860  0.071120000  0.636501170
     0.012226590  0.145558030  0.336063180
     0.895601890  0.232289540  0.658879110
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.385971400  0.688211900  0.565614920
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.374783630  0.944294550  0.591078460
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.186272940  0.858701120  0.519326680
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.925271650  0.538741030  0.679652100
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784502080  0.202014760  0.556410250
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.923001260  0.429327640  0.585844410
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704661310  0.436669430  0.514415460
     0.757023620  0.098367930  0.359767150
     0.666471100  0.099803200  0.651092800
     0.506479600  0.186823210  0.337860890
     0.391464970  0.148297980  0.661408100
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.842494010  0.719967510  0.585552010
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.884682250  0.980030550  0.594152040
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.692020120  0.907003380  0.519340930
     0.774439330  0.622893030  0.359716800
     0.675447920  0.573796280  0.647686310
     0.518404930  0.682313640  0.334156250
     0.429170390  0.588703700  0.678125350
     0.563079620  0.342885720  0.691359630
     0.539728100  0.264931520  0.581328730
     0.829785430  0.777737980  0.698442800
     0.122612960  0.365995050  0.672524840
     0.182793160  0.649547570  0.633233970
     0.646131650  0.530744240  0.759007750
     0.404569030  0.627751360  0.790040530
     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
     0.615013960  0.225369430  0.558744620
     0.078182060  0.013368700  0.618876200
     0.770319480  0.857226540  0.695093530
     0.149402280  0.269178930  0.674551420
     0.130386910  0.610252560  0.664533280
     0.745832110  0.537689950  0.759530780
     0.502114010  0.626869710  0.798464370
     0.402966630  0.657021000  0.749766910

  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
   0.30022377  0.08702995  0.60812802
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34308195  0.34506209  0.53612292
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33548548  0.59041756  0.61862664
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34555912  0.83696284  0.53937578
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81267478  0.12368322  0.61729098
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83728543  0.35421817  0.53602649
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82051442  0.65631793  0.65031265
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84064535  0.85701130  0.54482609
   0.96594030  0.38790224  0.65100478
   0.54051245  0.21535159  0.64871801
   0.57380466  0.50939004  0.69598152
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.29956224  0.18485595  0.55124616
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35666837  0.43624499  0.59458246
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19691676  0.40690353  0.51338523
   0.26555304  0.07111707  0.35623112
   0.14845186  0.07112000  0.63650117
   0.01222659  0.14555803  0.33606318
   0.89560189  0.23228954  0.65887911
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38597140  0.68821190  0.56561492
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37478363  0.94429455  0.59107846
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18627294  0.85870112  0.51932668
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92527165  0.53874103  0.67965210
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78450208  0.20201476  0.55641025
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92300126  0.42932764  0.58584441
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70466131  0.43666943  0.51441546
   0.75702362  0.09836793  0.35976715
   0.66647110  0.09980320  0.65109280
   0.50647960  0.18682321  0.33786089
   0.39146497  0.14829798  0.66140810
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.84249401  0.71996751  0.58555201
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88468225  0.98003055  0.59415204
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69202012  0.90700338  0.51934093
   0.77443933  0.62289303  0.35971680
   0.67544792  0.57379628  0.64768631
   0.51840493  0.68231364  0.33415625
   0.42917039  0.58870370  0.67812535
   0.56307962  0.34288572  0.69135963
   0.53972810  0.26493152  0.58132873
   0.82978543  0.77773798  0.69844280
   0.12261296  0.36599505  0.67252484
   0.18279316  0.64954757  0.63323397
   0.64613165  0.53074424  0.75900775
   0.40456903  0.62775136  0.79004053
   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
   0.61501396  0.22536943  0.55874462
   0.07818206  0.01336870  0.61887620
   0.77031948  0.85722654  0.69509353
   0.14940228  0.26917893  0.67455142
   0.13038691  0.61025256  0.66453328
   0.74583211  0.53768995  0.75953078
   0.50211401  0.62686971  0.79846437
   0.40296663  0.65702100  0.74976691
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.92547649  0.84804768 14.24702865
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.34310031  3.36239542 12.56011621
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.26907787  5.75321764 14.49298696
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36723864  8.15563374 12.63632317
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.91896311  1.20520887 14.46169555
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.15877716  3.45161520 12.55785708
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.99535507  6.39537193 15.23531666
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.19151730  8.35099235 12.76401129
   9.41243138  3.77984356 15.25153166
   5.26692628  2.09845481 15.19795795
   5.59133622  4.96365955 16.30523234
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.91903033  1.80129553 12.91441864
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47549073  4.25091078 13.92968761
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91881992  3.96499821 12.02742489
   2.58763380  0.69298749  8.34566869
   1.44656243  0.69301604 14.91174573
   0.11913981  1.41836402  7.87318064
   8.72703141  2.26350361 15.43600895
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.76102883  6.70615698 13.25104535
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.65201162  9.20150827 13.84759702
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81510313  8.36745850 12.16661927
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01614304  5.24966499 15.92267191
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64443931  1.96849647 13.03540129
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.99401964  4.18350591 13.72497537
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86644530  4.25504666 12.05156078
   7.37668040  0.95852859  8.42850966
   6.49430767  0.97251432 15.25359377
   4.93529930  1.82046514  7.91529682
   3.81455994  1.44506297 15.49525732
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.20953123  7.01559381 13.71812511
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62062694  9.54973129 13.91960386
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74326550  8.83813118 12.16695312
   7.54638465  6.06966901  8.42733008
   6.58178068  5.59125457 15.17378761
   5.05150353  6.64868245  7.82850569
   4.18197361  5.73651724 15.88690370
   5.48682800  3.34118818 16.19695218
   5.25928332  2.58157751 13.61918346
   8.08569476  7.57852775 16.36289442
   1.19477992  3.56637289 15.75569674
   1.78119504  6.32939938 14.83520281
   6.29611356  5.17174171 17.78179068
   3.94225009  6.11701013 18.50881672
   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
   5.99289283  2.19607184 13.09009016
   0.76183101  0.13026889 14.49883357
   7.50623952  8.35308972 16.28442879
   1.45582363  2.62296563 15.80317481
   1.27053177  5.94649623 15.56847303
   7.26762675  5.23942293 17.79404406
   4.89275959  6.10841905 18.70616775
   3.92663579  6.40222287 17.56529924
 


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


 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   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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         1352 (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) : 0.4237544E+04  (-0.2386742E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -76252.06017723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.19767177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00161422
  eigenvalues    EBANDS =     -1932.47232959
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4237.54400785 eV

  energy without entropy =     4237.54562208  energy(sigma->0) =     4237.54454593


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4666360E+04  (-0.4569838E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -76252.06017723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.19767177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02569808
  eigenvalues    EBANDS =     -6598.85920261
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.81555287 eV

  energy without entropy =     -428.84125094  energy(sigma->0) =     -428.82411889


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5140498E+03  (-0.5118027E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -76252.06017723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.19767177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01204615
  eigenvalues    EBANDS =     -7112.89531853
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.86532071 eV

  energy without entropy =     -942.87736686  energy(sigma->0) =     -942.86933609


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1231516E+02  (-0.1226886E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -76252.06017723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.19767177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01200375
  eigenvalues    EBANDS =     -7125.21043419
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.18047876 eV

  energy without entropy =     -955.19248252  energy(sigma->0) =     -955.18448001


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4053456E+00  (-0.4047947E+00)
 number of electron     559.9999907 magnetization 
 augmentation part       51.8945816 magnetization 

 Broyden mixing:
  rms(total) = 0.81268E+01    rms(broyden)= 0.81212E+01
  rms(prec ) = 0.84384E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -76252.06017723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.19767177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01198749
  eigenvalues    EBANDS =     -7125.61576356
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.58582439 eV

  energy without entropy =     -955.59781189  energy(sigma->0) =     -955.58982022


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081028E+03  (-0.4705557E+02)
 number of electron     559.9999928 magnetization 
 augmentation part       42.2555103 magnetization 

 Broyden mixing:
  rms(total) = 0.37638E+01    rms(broyden)= 0.37615E+01
  rms(prec ) = 0.37964E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1352
  1.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -77556.16351171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.12152912
  PAW double counting   =     45919.75763211   -45523.13144641
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5773.61648637
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.48297570 eV

  energy without entropy =     -847.49457154  energy(sigma->0) =     -847.48684098


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.4617253E+00  (-0.1442839E+01)
 number of electron     559.9999928 magnetization 
 augmentation part       41.5747750 magnetization 

 Broyden mixing:
  rms(total) = 0.14605E+01    rms(broyden)= 0.14602E+01
  rms(prec ) = 0.14884E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  1.2784  1.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -77764.53916144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.28713770
  PAW double counting   =     65602.55053778   -65205.60585422
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5576.26321782
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02125044 eV

  energy without entropy =     -847.03284628  energy(sigma->0) =     -847.02511572


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3325474E+00  (-0.9571927E-01)
 number of electron     559.9999928 magnetization 
 augmentation part       41.7856050 magnetization 

 Broyden mixing:
  rms(total) = 0.59385E+00    rms(broyden)= 0.59383E+00
  rms(prec ) = 0.61111E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5579
  1.0864  1.0864  2.5011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -77861.40169274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.24173499
  PAW double counting   =     75626.40720818   -75229.52772033
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5482.95754066
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.68870300 eV

  energy without entropy =     -846.70029885  energy(sigma->0) =     -846.69256828


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4688711E-01  (-0.4072339E-01)
 number of electron     559.9999928 magnetization 
 augmentation part       41.7118758 magnetization 

 Broyden mixing:
  rms(total) = 0.85551E-01    rms(broyden)= 0.85505E-01
  rms(prec ) = 0.96216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5024
  2.5204  1.0383  1.0383  1.4124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -77985.77847914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13985962
  PAW double counting   =     83478.22098499   -83081.91143642
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5363.86205251
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64181589 eV

  energy without entropy =     -846.65341174  energy(sigma->0) =     -846.64568117


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.5382224E-02  (-0.7392281E-02)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6678012 magnetization 

 Broyden mixing:
  rms(total) = 0.59478E-01    rms(broyden)= 0.59448E-01
  rms(prec ) = 0.67750E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  2.5536  1.6562  1.0268  1.0268  0.6420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78009.41729520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69939876
  PAW double counting   =     83038.61609729   -82642.26960092
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5340.82510562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64719811 eV

  energy without entropy =     -846.65879397  energy(sigma->0) =     -846.65106340


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.8539656E-03  (-0.6644282E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6816287 magnetization 

 Broyden mixing:
  rms(total) = 0.34292E-01    rms(broyden)= 0.34289E-01
  rms(prec ) = 0.43178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4700
  2.5057  2.2203  1.0345  1.0345  1.0126  1.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78020.00294052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80016699
  PAW double counting   =     82836.02071622   -82439.59347352
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5330.42012089
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64634415 eV

  energy without entropy =     -846.65794000  energy(sigma->0) =     -846.65020943


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3115537E-03  (-0.7137779E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6818545 magnetization 

 Broyden mixing:
  rms(total) = 0.11984E-01    rms(broyden)= 0.11971E-01
  rms(prec ) = 0.21207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4966
  2.9281  2.5217  1.1430  1.1430  0.9004  0.9201  0.9201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78037.35563985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94370017
  PAW double counting   =     82513.08302539   -82116.58996367
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5313.27708531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64665570 eV

  energy without entropy =     -846.65825156  energy(sigma->0) =     -846.65052099


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.2913623E-02  (-0.4450802E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6871698 magnetization 

 Broyden mixing:
  rms(total) = 0.13692E-01    rms(broyden)= 0.13686E-01
  rms(prec ) = 0.17911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5020
  3.1235  2.5437  1.1382  1.1382  1.1438  1.1438  0.8923  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78050.33129274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01453505
  PAW double counting   =     82408.45575313   -82011.91167466
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5300.42619767
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64956933 eV

  energy without entropy =     -846.66116518  energy(sigma->0) =     -846.65343461


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3987926E-02  (-0.3055953E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6869989 magnetization 

 Broyden mixing:
  rms(total) = 0.96904E-02    rms(broyden)= 0.96818E-02
  rms(prec ) = 0.12571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5792
  3.4400  2.4683  2.0831  1.1289  1.1289  0.9137  1.0325  1.0088  1.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78058.00553478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04114856
  PAW double counting   =     82454.14839248   -82057.60117521
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5292.78569587
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.65355725 eV

  energy without entropy =     -846.66515311  energy(sigma->0) =     -846.65742254


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.4594227E-02  (-0.1114953E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6847511 magnetization 

 Broyden mixing:
  rms(total) = 0.34567E-02    rms(broyden)= 0.34507E-02
  rms(prec ) = 0.55187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7043
  4.7750  2.7539  2.4954  1.0858  1.0858  1.0743  1.0743  0.9071  0.9071  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78066.39709548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07686314
  PAW double counting   =     82549.65353133   -82153.11465522
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5284.42610282
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.65815148 eV

  energy without entropy =     -846.66974733  energy(sigma->0) =     -846.66201676


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2428203E-02  (-0.4635898E-04)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6834102 magnetization 

 Broyden mixing:
  rms(total) = 0.37898E-02    rms(broyden)= 0.37885E-02
  rms(prec ) = 0.44883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7197
  5.3361  2.8211  2.4776  1.0337  1.0337  1.2240  1.0306  1.0306  1.1022  0.8963
  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78071.18805457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.08398985
  PAW double counting   =     82573.45362481   -82176.91904031
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.64040704
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66057968 eV

  energy without entropy =     -846.67217554  energy(sigma->0) =     -846.66444497


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1145007E-02  (-0.2270171E-04)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6834749 magnetization 

 Broyden mixing:
  rms(total) = 0.25298E-02    rms(broyden)= 0.25279E-02
  rms(prec ) = 0.30081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7122
  5.6302  2.8057  2.4576  1.0075  1.0075  1.2462  1.2462  1.3324  1.0516  1.0516
  0.8548  0.8548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78072.46005709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07889747
  PAW double counting   =     82556.84007430   -82160.30632248
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5278.36362447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66172469 eV

  energy without entropy =     -846.67332054  energy(sigma->0) =     -846.66558997


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




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



 eigenvalue-minimisations  :  2499
 total energy-change (2. order) :-0.6971251E-03  (-0.3140648E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6837767 magnetization 

 Broyden mixing:
  rms(total) = 0.13770E-02    rms(broyden)= 0.13767E-02
  rms(prec ) = 0.17673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8614
  6.8193  3.1665  2.5222  2.4916  0.9730  0.9730  1.1843  1.1843  1.0345  1.0345
  0.8906  0.9618  0.9618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78073.12684225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07552630
  PAW double counting   =     82545.53941203   -82149.00599623
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.69382924
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66242181 eV

  energy without entropy =     -846.67401767  energy(sigma->0) =     -846.66628710


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.5957386E-03  (-0.4028379E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6841116 magnetization 

 Broyden mixing:
  rms(total) = 0.72808E-03    rms(broyden)= 0.72738E-03
  rms(prec ) = 0.88394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8547
  7.1026  3.4216  2.5900  2.4969  0.9936  0.9936  1.2072  1.2072  1.0205  1.0205
  0.8698  0.8698  1.0861  1.0861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78073.88997140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07292224
  PAW double counting   =     82539.37944738   -82142.84695379
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.92776957
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66301755 eV

  energy without entropy =     -846.67461341  energy(sigma->0) =     -846.66688284


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.1060077E-03  (-0.3057106E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6838499 magnetization 

 Broyden mixing:
  rms(total) = 0.64025E-03    rms(broyden)= 0.63914E-03
  rms(prec ) = 0.71979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
  7.3556  3.5875  2.7941  2.4818  1.2565  1.2565  0.9889  0.9889  1.1991  0.9275
  0.9275  1.0373  0.9808  0.8548  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78074.04406759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07545754
  PAW double counting   =     82540.71916439   -82144.18678392
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.77620155
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66312356 eV

  energy without entropy =     -846.67471942  energy(sigma->0) =     -846.66698885


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.4382955E-04  (-0.3187259E-06)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6839627 magnetization 

 Broyden mixing:
  rms(total) = 0.57291E-03    rms(broyden)= 0.57287E-03
  rms(prec ) = 0.62013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8388
  7.4960  3.8348  2.8177  2.4587  1.7759  0.9745  0.9745  1.2142  1.2142  0.9711
  0.9711  1.0571  1.0571  0.8622  0.8708  0.8708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78074.10003267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07564407
  PAW double counting   =     82540.21686628   -82143.68340376
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.72154888
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66316739 eV

  energy without entropy =     -846.67476324  energy(sigma->0) =     -846.66703268


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2311202E-04  (-0.2130933E-06)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6840063 magnetization 

 Broyden mixing:
  rms(total) = 0.26395E-03    rms(broyden)= 0.26385E-03
  rms(prec ) = 0.29599E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9070
  7.8789  4.6978  2.9398  2.4979  2.2492  0.9911  0.9911  1.1994  1.1994  1.0351
  1.0351  1.0421  1.0421  0.8515  0.8515  0.9586  0.9586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78074.14466565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07614192
  PAW double counting   =     82542.66228699   -82146.12815148
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.67810987
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66319050 eV

  energy without entropy =     -846.67478636  energy(sigma->0) =     -846.66705579


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.7561626E-05  (-0.1632647E-06)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6840063 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.82054073
  -Hartree energ DENC   =    -78074.19263693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07686869
  PAW double counting   =     82543.23759686   -82146.70324081
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5276.63109345
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66319806 eV

  energy without entropy =     -846.67479392  energy(sigma->0) =     -846.66706335


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




 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 -90.3190       2 -90.3018       3 -90.2348       4 -89.9535       5 -90.0658
       6 -90.2210       7 -90.4217       8 -90.1785       9 -90.2411      10 -90.2223
      11 -89.9283      12 -90.4489      13 -90.2092      14 -90.3486      15 -90.4554
      16 -90.2834      17 -91.1869      18 -89.9672      19 -90.3943      20 -90.1925
      21 -90.4732      22 -90.2402      23 -90.1716      24 -90.6806      25 -89.9489
      26 -90.5840      27 -90.1874      28 -91.2220      29 -90.8078      30 -90.6180
      31 -90.6113      32 -75.4437      33 -76.3461      34 -76.1526      35 -76.0372
      36 -76.4542      37 -76.1241      38 -76.1434      39 -75.9012      40 -76.0608
      41 -76.2395      42 -76.0696      43 -75.7529      44 -76.1994      45 -76.3390
      46 -76.2029      47 -76.7647      48 -75.4691      49 -75.9842      50 -76.1029
      51 -76.1813      52 -76.4258      53 -76.1884      54 -76.1606      55 -76.2059
      56 -76.0501      57 -76.3237      58 -76.0510      59 -76.3586      60 -76.1190
      61 -76.0705      62 -76.5708      63 -75.4736      64 -76.5096      65 -76.1347
      66 -76.9349      67 -76.5066      68 -76.4277      69 -76.1170      70 -76.6076
      71 -76.0718      72 -76.3671      73 -76.0559      74 -76.5429      75 -76.2738
      76 -76.7794      77 -76.2906      78 -76.3731      79 -75.4944      80 -76.1059
      81 -76.0890      82 -76.5678      83 -76.4923      84 -76.2428      85 -76.1616
      86 -76.9302      87 -76.0491      88 -76.5387      89 -76.0398      90 -76.4814
      91 -76.1780      92 -76.2432      93 -76.1878      94 -76.3130      95 -76.5612
      96 -76.5154      97 -76.3803      98 -76.3633      99 -76.0258     100 -76.3293
     101 -74.7162     102 -38.9307     103 -40.6627     104 -38.9654     105 -40.6225
     106 -38.9444     107 -40.7102     108 -38.9703     109 -40.6948     110 -40.4596
     111 -40.3336     112 -40.6533     113 -40.2364     114 -40.1170     115 -40.5557
     116 -38.7811     117 -38.6747
 
 
 
 E-fermi :  -1.2689     XC(G=0):  -6.1375     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4439      2.00000
      2     -21.8703      2.00000
      3     -21.8599      2.00000
      4     -21.7574      2.00000
      5     -21.6383      2.00000
      6     -21.6119      2.00000
      7     -21.5655      2.00000
      8     -21.4818      2.00000
      9     -21.4592      2.00000
     10     -21.4126      2.00000
     11     -21.3902      2.00000
     12     -21.3608      2.00000
     13     -21.3077      2.00000
     14     -21.2318      2.00000
     15     -21.1294      2.00000
     16     -21.1077      2.00000
     17     -21.0913      2.00000
     18     -21.0810      2.00000
     19     -21.0331      2.00000
     20     -21.0191      2.00000
     21     -20.9589      2.00000
     22     -20.8834      2.00000
     23     -20.8793      2.00000
     24     -20.7855      2.00000
     25     -20.7746      2.00000
     26     -20.7238      2.00000
     27     -20.6328      2.00000
     28     -20.5771      2.00000
     29     -20.5415      2.00000
     30     -20.5077      2.00000
     31     -20.4301      2.00000
     32     -20.4201      2.00000
     33     -20.4047      2.00000
     34     -20.3675      2.00000
     35     -20.3430      2.00000
     36     -20.3341      2.00000
     37     -20.3094      2.00000
     38     -20.2549      2.00000
     39     -20.1996      2.00000
     40     -20.1654      2.00000
     41     -20.1532      2.00000
     42     -20.1378      2.00000
     43     -20.1200      2.00000
     44     -20.0746      2.00000
     45     -20.0580      2.00000
     46     -20.0277      2.00000
     47     -20.0076      2.00000
     48     -19.9735      2.00000
     49     -19.9553      2.00000
     50     -19.9332      2.00000
     51     -19.9163      2.00000
     52     -19.9000      2.00000
     53     -19.8846      2.00000
     54     -19.8595      2.00000
     55     -19.8497      2.00000
     56     -19.8154      2.00000
     57     -19.8076      2.00000
     58     -19.7830      2.00000
     59     -19.7650      2.00000
     60     -19.7429      2.00000
     61     -19.7343      2.00000
     62     -19.6970      2.00000
     63     -19.6931      2.00000
     64     -19.6822      2.00000
     65     -19.6619      2.00000
     66     -19.6556      2.00000
     67     -19.5791      2.00000
     68     -19.5498      2.00000
     69     -19.5436      2.00000
     70     -19.3682      2.00000
     71     -11.7219      2.00000
     72     -11.3035      2.00000
     73     -11.1795      2.00000
     74     -10.9932      2.00000
     75     -10.9420      2.00000
     76     -10.9137      2.00000
     77     -10.8836      2.00000
     78     -10.7829      2.00000
     79     -10.7737      2.00000
     80     -10.7436      2.00000
     81     -10.5024      2.00000
     82     -10.1196      2.00000
     83     -10.0089      2.00000
     84      -9.9824      2.00000
     85      -9.9752      2.00000
     86      -9.9502      2.00000
     87      -9.9373      2.00000
     88      -9.8761      2.00000
     89      -9.8642      2.00000
     90      -9.7228      2.00000
     91      -9.6573      2.00000
     92      -9.5136      2.00000
     93      -9.1639      2.00000
     94      -9.0800      2.00000
     95      -8.9579      2.00000
     96      -8.9288      2.00000
     97      -8.8678      2.00000
     98      -8.8352      2.00000
     99      -8.7798      2.00000
    100      -8.7415      2.00000
    101      -8.7273      2.00000
    102      -8.6421      2.00000
    103      -8.5989      2.00000
    104      -8.5222      2.00000
    105      -8.4668      2.00000
    106      -8.3833      2.00000
    107      -8.3360      2.00000
    108      -8.2764      2.00000
    109      -8.1808      2.00000
    110      -8.1224      2.00000
    111      -8.1186      2.00000
    112      -8.0481      2.00000
    113      -8.0286      2.00000
    114      -7.9981      2.00000
    115      -7.9866      2.00000
    116      -7.9542      2.00000
    117      -7.9513      2.00000
    118      -7.9157      2.00000
    119      -7.8979      2.00000
    120      -7.8908      2.00000
    121      -7.8739      2.00000
    122      -7.8377      2.00000
    123      -7.8160      2.00000
    124      -7.7805      2.00000
    125      -7.7358      2.00000
    126      -7.6989      2.00000
    127      -7.6859      2.00000
    128      -7.6507      2.00000
    129      -7.6051      2.00000
    130      -7.5831      2.00000
    131      -7.5511      2.00000
    132      -7.5247      2.00000
    133      -7.4831      2.00000
    134      -7.4759      2.00000
    135      -7.4249      2.00000
    136      -7.3697      2.00000
    137      -7.2807      2.00000
    138      -7.2712      2.00000
    139      -7.2105      2.00000
    140      -7.1338      2.00000
    141      -6.9480      2.00000
    142      -6.6504      2.00000
    143      -6.2691      2.00000
    144      -6.0061      2.00000
    145      -5.9341      2.00000
    146      -5.8078      2.00000
    147      -5.7542      2.00000
    148      -5.7306      2.00000
    149      -5.6857      2.00000
    150      -5.6713      2.00000
    151      -5.6261      2.00000
    152      -5.6151      2.00000
    153      -5.5604      2.00000
    154      -5.5230      2.00000
    155      -5.4991      2.00000
    156      -5.4674      2.00000
    157      -5.4546      2.00000
    158      -5.4436      2.00000
    159      -5.3969      2.00000
    160      -5.3928      2.00000
    161      -5.3774      2.00000
    162      -5.3570      2.00000
    163      -5.3450      2.00000
    164      -5.3118      2.00000
    165      -5.2447      2.00000
    166      -5.2382      2.00000
    167      -5.2114      2.00000
    168      -5.1695      2.00000
    169      -5.0976      2.00000
    170      -5.0707      2.00000
    171      -5.0534      2.00000
    172      -5.0350      2.00000
    173      -5.0204      2.00000
    174      -5.0030      2.00000
    175      -4.9734      2.00000
    176      -4.9379      2.00000
    177      -4.9127      2.00000
    178      -4.9041      2.00000
    179      -4.8736      2.00000
    180      -4.8530      2.00000
    181      -4.8311      2.00000
    182      -4.8140      2.00000
    183      -4.7999      2.00000
    184      -4.7862      2.00000
    185      -4.7441      2.00000
    186      -4.7311      2.00000
    187      -4.7064      2.00000
    188      -4.7040      2.00000
    189      -4.6860      2.00000
    190      -4.6690      2.00000
    191      -4.6309      2.00000
    192      -4.6126      2.00000
    193      -4.5885      2.00000
    194      -4.5770      2.00000
    195      -4.5366      2.00000
    196      -4.5127      2.00000
    197      -4.5006      2.00000
    198      -4.4632      2.00000
    199      -4.4416      2.00000
    200      -4.4248      2.00000
    201      -4.3987      2.00000
    202      -4.3806      2.00000
    203      -4.3570      2.00000
    204      -4.3273      2.00000
    205      -4.3201      2.00000
    206      -4.2906      2.00000
    207      -4.2825      2.00000
    208      -4.2471      2.00000
    209      -4.2380      2.00000
    210      -4.2124      2.00000
    211      -4.1803      2.00000
    212      -4.1464      2.00000
    213      -4.1304      2.00000
    214      -4.1007      2.00000
    215      -4.0744      2.00000
    216      -4.0363      2.00000
    217      -4.0230      2.00000
    218      -3.9785      2.00000
    219      -3.9531      2.00000
    220      -3.9335      2.00000
    221      -3.9108      2.00000
    222      -3.9034      2.00000
    223      -3.8648      2.00000
    224      -3.8480      2.00000
    225      -3.8313      2.00000
    226      -3.8245      2.00000
    227      -3.7960      2.00000
    228      -3.7766      2.00000
    229      -3.7428      2.00000
    230      -3.7333      2.00000
    231      -3.7146      2.00000
    232      -3.6986      2.00000
    233      -3.6613      2.00000
    234      -3.6451      2.00000
    235      -3.6147      2.00000
    236      -3.6047      2.00000
    237      -3.5672      2.00000
    238      -3.5497      2.00000
    239      -3.5224      2.00000
    240      -3.4996      2.00000
    241      -3.4749      2.00000
    242      -3.4587      2.00000
    243      -3.4237      2.00000
    244      -3.4072      2.00000
    245      -3.3915      2.00000
    246      -3.3749      2.00000
    247      -3.3442      2.00000
    248      -3.3278      2.00000
    249      -3.3165      2.00000
    250      -3.2907      2.00000
    251      -3.2686      2.00000
    252      -3.2462      2.00000
    253      -3.2307      2.00000
    254      -3.2040      2.00000
    255      -3.1823      2.00000
    256      -3.1437      2.00000
    257      -3.1347      2.00000
    258      -3.1177      2.00000
    259      -3.0846      2.00000
    260      -3.0805      2.00000
    261      -3.0579      2.00000
    262      -3.0319      2.00000
    263      -3.0252      2.00000
    264      -3.0073      2.00000
    265      -2.9821      2.00000
    266      -2.9642      2.00000
    267      -2.9440      2.00000
    268      -2.9136      2.00000
    269      -2.8678      2.00000
    270      -2.8408      2.00000
    271      -2.8070      2.00000
    272      -2.7402      2.00000
    273      -2.7020      2.00000
    274      -2.6815      2.00000
    275      -2.6556      2.00000
    276      -2.5629      2.00000
    277      -2.5034      2.00000
    278      -2.4871      2.00000
    279      -2.4273      2.00000
    280      -1.4372      1.99983
    281       2.5316     -0.00000
    282       3.1308     -0.00000
    283       3.6261     -0.00000
    284       4.0155     -0.00000
    285       4.3469      0.00000
    286       4.4599      0.00000
    287       4.4931      0.00000
    288       4.5323      0.00000
    289       4.6228      0.00000
    290       4.8421      0.00000
    291       4.8834      0.00000
    292       5.0439      0.00000
    293       5.1584      0.00000
    294       5.1876      0.00000
    295       5.2332      0.00000
    296       5.2898      0.00000
    297       5.3576      0.00000
    298       5.3897      0.00000
    299       5.4606      0.00000
    300       5.5087      0.00000
    301       5.6246      0.00000
    302       5.6538      0.00000
    303       5.6849      0.00000
    304       5.7566      0.00000
    305       5.8576      0.00000
    306       5.8799      0.00000
    307       5.9823      0.00000
    308       6.0149      0.00000
    309       6.0792      0.00000
    310       6.0983      0.00000
    311       6.2096      0.00000
    312       6.2185      0.00000
    313       6.2363      0.00000
    314       6.2640      0.00000
    315       6.3270      0.00000
    316       6.3408      0.00000
    317       6.3683      0.00000
    318       6.4083      0.00000
    319       6.4238      0.00000
    320       6.4834      0.00000
    321       6.5363      0.00000
    322       6.5736      0.00000
    323       6.6003      0.00000
    324       6.6326      0.00000
    325       6.6395      0.00000
    326       6.6561      0.00000
    327       6.6781      0.00000
    328       6.7599      0.00000
    329       6.7677      0.00000
    330       6.7997      0.00000
    331       6.8218      0.00000
    332       6.8473      0.00000
    333       6.8762      0.00000
    334       6.8903      0.00000
    335       6.9086      0.00000
    336       6.9369      0.00000
    337       6.9904      0.00000
    338       7.0271      0.00000
    339       7.0669      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4267      2.00000
      2     -21.9395      2.00000
      3     -21.7989      2.00000
      4     -21.7271      2.00000
      5     -21.6943      2.00000
      6     -21.5910      2.00000
      7     -21.5502      2.00000
      8     -21.5044      2.00000
      9     -21.4334      2.00000
     10     -21.3776      2.00000
     11     -21.3386      2.00000
     12     -21.3173      2.00000
     13     -21.2998      2.00000
     14     -21.2925      2.00000
     15     -21.2643      2.00000
     16     -21.2398      2.00000
     17     -21.2040      2.00000
     18     -21.1753      2.00000
     19     -20.9786      2.00000
     20     -20.9457      2.00000
     21     -20.8523      2.00000
     22     -20.8294      2.00000
     23     -20.8018      2.00000
     24     -20.7867      2.00000
     25     -20.6898      2.00000
     26     -20.6774      2.00000
     27     -20.6438      2.00000
     28     -20.6072      2.00000
     29     -20.5856      2.00000
     30     -20.5230      2.00000
     31     -20.4730      2.00000
     32     -20.4273      2.00000
     33     -20.3935      2.00000
     34     -20.3635      2.00000
     35     -20.3093      2.00000
     36     -20.3011      2.00000
     37     -20.2530      2.00000
     38     -20.2408      2.00000
     39     -20.2057      2.00000
     40     -20.1946      2.00000
     41     -20.1591      2.00000
     42     -20.1323      2.00000
     43     -20.0790      2.00000
     44     -20.0727      2.00000
     45     -20.0266      2.00000
     46     -20.0214      2.00000
     47     -20.0078      2.00000
     48     -19.9821      2.00000
     49     -19.9723      2.00000
     50     -19.9613      2.00000
     51     -19.9202      2.00000
     52     -19.9164      2.00000
     53     -19.8850      2.00000
     54     -19.8728      2.00000
     55     -19.8505      2.00000
     56     -19.8221      2.00000
     57     -19.8149      2.00000
     58     -19.7744      2.00000
     59     -19.7626      2.00000
     60     -19.7499      2.00000
     61     -19.7404      2.00000
     62     -19.7346      2.00000
     63     -19.7268      2.00000
     64     -19.6936      2.00000
     65     -19.6703      2.00000
     66     -19.6512      2.00000
     67     -19.5696      2.00000
     68     -19.5490      2.00000
     69     -19.5429      2.00000
     70     -19.3688      2.00000
     71     -11.5080      2.00000
     72     -11.3878      2.00000
     73     -11.2280      2.00000
     74     -11.0890      2.00000
     75     -10.9897      2.00000
     76     -10.9191      2.00000
     77     -10.7014      2.00000
     78     -10.6527      2.00000
     79     -10.6040      2.00000
     80     -10.5850      2.00000
     81     -10.5625      2.00000
     82     -10.5153      2.00000
     83     -10.4319      2.00000
     84     -10.3567      2.00000
     85     -10.0517      2.00000
     86      -9.9497      2.00000
     87      -9.8805      2.00000
     88      -9.7812      2.00000
     89      -9.6189      2.00000
     90      -9.3157      2.00000
     91      -9.2747      2.00000
     92      -9.2237      2.00000
     93      -9.1906      2.00000
     94      -9.1671      2.00000
     95      -9.1633      2.00000
     96      -9.1111      2.00000
     97      -9.0766      2.00000
     98      -8.9571      2.00000
     99      -8.7817      2.00000
    100      -8.7447      2.00000
    101      -8.7140      2.00000
    102      -8.6731      2.00000
    103      -8.6487      2.00000
    104      -8.5413      2.00000
    105      -8.4785      2.00000
    106      -8.3649      2.00000
    107      -8.2736      2.00000
    108      -8.2477      2.00000
    109      -8.1620      2.00000
    110      -8.1239      2.00000
    111      -8.0812      2.00000
    112      -8.0337      2.00000
    113      -8.0331      2.00000
    114      -8.0134      2.00000
    115      -7.9906      2.00000
    116      -7.9603      2.00000
    117      -7.9179      2.00000
    118      -7.9125      2.00000
    119      -7.8785      2.00000
    120      -7.8666      2.00000
    121      -7.8330      2.00000
    122      -7.8078      2.00000
    123      -7.7742      2.00000
    124      -7.7444      2.00000
    125      -7.7303      2.00000
    126      -7.7172      2.00000
    127      -7.7037      2.00000
    128      -7.6664      2.00000
    129      -7.6492      2.00000
    130      -7.6045      2.00000
    131      -7.5651      2.00000
    132      -7.5563      2.00000
    133      -7.5082      2.00000
    134      -7.4618      2.00000
    135      -7.4339      2.00000
    136      -7.4158      2.00000
    137      -7.3355      2.00000
    138      -7.2761      2.00000
    139      -7.1783      2.00000
    140      -7.1024      2.00000
    141      -6.9349      2.00000
    142      -6.6925      2.00000
    143      -6.1924      2.00000
    144      -6.0350      2.00000
    145      -5.9349      2.00000
    146      -5.8226      2.00000
    147      -5.7574      2.00000
    148      -5.7281      2.00000
    149      -5.7045      2.00000
    150      -5.6676      2.00000
    151      -5.6472      2.00000
    152      -5.6082      2.00000
    153      -5.5681      2.00000
    154      -5.5320      2.00000
    155      -5.5117      2.00000
    156      -5.4607      2.00000
    157      -5.4138      2.00000
    158      -5.3848      2.00000
    159      -5.3558      2.00000
    160      -5.3501      2.00000
    161      -5.3330      2.00000
    162      -5.3104      2.00000
    163      -5.2926      2.00000
    164      -5.2470      2.00000
    165      -5.2417      2.00000
    166      -5.2106      2.00000
    167      -5.1897      2.00000
    168      -5.1706      2.00000
    169      -5.1390      2.00000
    170      -5.1239      2.00000
    171      -5.1077      2.00000
    172      -5.0747      2.00000
    173      -5.0494      2.00000
    174      -5.0411      2.00000
    175      -5.0094      2.00000
    176      -4.9941      2.00000
    177      -4.9840      2.00000
    178      -4.9566      2.00000
    179      -4.9213      2.00000
    180      -4.8762      2.00000
    181      -4.8392      2.00000
    182      -4.8232      2.00000
    183      -4.8018      2.00000
    184      -4.7648      2.00000
    185      -4.7580      2.00000
    186      -4.7342      2.00000
    187      -4.6902      2.00000
    188      -4.6818      2.00000
    189      -4.6531      2.00000
    190      -4.6244      2.00000
    191      -4.6204      2.00000
    192      -4.5854      2.00000
    193      -4.5366      2.00000
    194      -4.5244      2.00000
    195      -4.5109      2.00000
    196      -4.4922      2.00000
    197      -4.4706      2.00000
    198      -4.4633      2.00000
    199      -4.4425      2.00000
    200      -4.4204      2.00000
    201      -4.3872      2.00000
    202      -4.3600      2.00000
    203      -4.3452      2.00000
    204      -4.3204      2.00000
    205      -4.2937      2.00000
    206      -4.2878      2.00000
    207      -4.2671      2.00000
    208      -4.2328      2.00000
    209      -4.2320      2.00000
    210      -4.2104      2.00000
    211      -4.1560      2.00000
    212      -4.1549      2.00000
    213      -4.1300      2.00000
    214      -4.1008      2.00000
    215      -4.0798      2.00000
    216      -4.0657      2.00000
    217      -4.0613      2.00000
    218      -4.0520      2.00000
    219      -3.9677      2.00000
    220      -3.9500      2.00000
    221      -3.9130      2.00000
    222      -3.8735      2.00000
    223      -3.8645      2.00000
    224      -3.8559      2.00000
    225      -3.8337      2.00000
    226      -3.8246      2.00000
    227      -3.8123      2.00000
    228      -3.7992      2.00000
    229      -3.7850      2.00000
    230      -3.7358      2.00000
    231      -3.7199      2.00000
    232      -3.7103      2.00000
    233      -3.6778      2.00000
    234      -3.6653      2.00000
    235      -3.6534      2.00000
    236      -3.6120      2.00000
    237      -3.5973      2.00000
    238      -3.5696      2.00000
    239      -3.5436      2.00000
    240      -3.5026      2.00000
    241      -3.4892      2.00000
    242      -3.4340      2.00000
    243      -3.4124      2.00000
    244      -3.3732      2.00000
    245      -3.3718      2.00000
    246      -3.3610      2.00000
    247      -3.3261      2.00000
    248      -3.3223      2.00000
    249      -3.2999      2.00000
    250      -3.2932      2.00000
    251      -3.2772      2.00000
    252      -3.2491      2.00000
    253      -3.2031      2.00000
    254      -3.1922      2.00000
    255      -3.1661      2.00000
    256      -3.1354      2.00000
    257      -3.1146      2.00000
    258      -3.0990      2.00000
    259      -3.0802      2.00000
    260      -3.0723      2.00000
    261      -3.0629      2.00000
    262      -3.0346      2.00000
    263      -3.0210      2.00000
    264      -2.9940      2.00000
    265      -2.9827      2.00000
    266      -2.9559      2.00000
    267      -2.9279      2.00000
    268      -2.9270      2.00000
    269      -2.8809      2.00000
    270      -2.8736      2.00000
    271      -2.8031      2.00000
    272      -2.7717      2.00000
    273      -2.7121      2.00000
    274      -2.6535      2.00000
    275      -2.6339      2.00000
    276      -2.5855      2.00000
    277      -2.5165      2.00000
    278      -2.4933      2.00000
    279      -2.4683      2.00000
    280      -1.4370      1.99938
    281       2.8064     -0.00000
    282       3.5657     -0.00000
    283       3.6574     -0.00000
    284       3.7220     -0.00000
    285       3.9811     -0.00000
    286       4.1844      0.00000
    287       4.3620      0.00000
    288       4.6979      0.00000
    289       4.7486      0.00000
    290       4.7620      0.00000
    291       4.8210      0.00000
    292       4.8697      0.00000
    293       4.9308      0.00000
    294       5.1231      0.00000
    295       5.1853      0.00000
    296       5.2536      0.00000
    297       5.3855      0.00000
    298       5.4593      0.00000
    299       5.5454      0.00000
    300       5.6285      0.00000
    301       5.6731      0.00000
    302       5.7416      0.00000
    303       5.7673      0.00000
    304       5.8063      0.00000
    305       5.8539      0.00000
    306       5.9348      0.00000
    307       5.9908      0.00000
    308       5.9994      0.00000
    309       6.0830      0.00000
    310       6.1272      0.00000
    311       6.1442      0.00000
    312       6.1745      0.00000
    313       6.2655      0.00000
    314       6.3025      0.00000
    315       6.3592      0.00000
    316       6.3684      0.00000
    317       6.4124      0.00000
    318       6.4412      0.00000
    319       6.5152      0.00000
    320       6.5410      0.00000
    321       6.5456      0.00000
    322       6.5885      0.00000
    323       6.6330      0.00000
    324       6.6484      0.00000
    325       6.6747      0.00000
    326       6.6917      0.00000
    327       6.7421      0.00000
    328       6.7672      0.00000
    329       6.7828      0.00000
    330       6.7977      0.00000
    331       6.8261      0.00000
    332       6.8499      0.00000
    333       6.8712      0.00000
    334       6.9046      0.00000
    335       6.9168      0.00000
    336       6.9421      0.00000
    337       6.9514      0.00000
    338       6.9876      0.00000
    339       7.0375      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4310      2.00000
      2     -21.8871      2.00000
      3     -21.8236      2.00000
      4     -21.7526      2.00000
      5     -21.7200      2.00000
      6     -21.5725      2.00000
      7     -21.5469      2.00000
      8     -21.4866      2.00000
      9     -21.4474      2.00000
     10     -21.3656      2.00000
     11     -21.3609      2.00000
     12     -21.3317      2.00000
     13     -21.2936      2.00000
     14     -21.2896      2.00000
     15     -21.2576      2.00000
     16     -21.2310      2.00000
     17     -21.2101      2.00000
     18     -21.0962      2.00000
     19     -21.0152      2.00000
     20     -20.9708      2.00000
     21     -20.8848      2.00000
     22     -20.8604      2.00000
     23     -20.7933      2.00000
     24     -20.7547      2.00000
     25     -20.7174      2.00000
     26     -20.6834      2.00000
     27     -20.6330      2.00000
     28     -20.5763      2.00000
     29     -20.5741      2.00000
     30     -20.5390      2.00000
     31     -20.4832      2.00000
     32     -20.4277      2.00000
     33     -20.4144      2.00000
     34     -20.3642      2.00000
     35     -20.3292      2.00000
     36     -20.2739      2.00000
     37     -20.2371      2.00000
     38     -20.2297      2.00000
     39     -20.2161      2.00000
     40     -20.2121      2.00000
     41     -20.1686      2.00000
     42     -20.1296      2.00000
     43     -20.0812      2.00000
     44     -20.0520      2.00000
     45     -20.0367      2.00000
     46     -20.0155      2.00000
     47     -20.0000      2.00000
     48     -19.9673      2.00000
     49     -19.9352      2.00000
     50     -19.9305      2.00000
     51     -19.8999      2.00000
     52     -19.8929      2.00000
     53     -19.8883      2.00000
     54     -19.8697      2.00000
     55     -19.8508      2.00000
     56     -19.8417      2.00000
     57     -19.8272      2.00000
     58     -19.7915      2.00000
     59     -19.7817      2.00000
     60     -19.7733      2.00000
     61     -19.7633      2.00000
     62     -19.7459      2.00000
     63     -19.6883      2.00000
     64     -19.6670      2.00000
     65     -19.6504      2.00000
     66     -19.6317      2.00000
     67     -19.6203      2.00000
     68     -19.5948      2.00000
     69     -19.5310      2.00000
     70     -19.3681      2.00000
     71     -11.5438      2.00000
     72     -11.4391      2.00000
     73     -11.2289      2.00000
     74     -11.0551      2.00000
     75     -10.8950      2.00000
     76     -10.8906      2.00000
     77     -10.7567      2.00000
     78     -10.6649      2.00000
     79     -10.6002      2.00000
     80     -10.5259      2.00000
     81     -10.5196      2.00000
     82     -10.4967      2.00000
     83     -10.4662      2.00000
     84     -10.4554      2.00000
     85      -9.9793      2.00000
     86      -9.9477      2.00000
     87      -9.9210      2.00000
     88      -9.8644      2.00000
     89      -9.4394      2.00000
     90      -9.3343      2.00000
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    339       7.0550      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
 19.211  26.808  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.808  37.415  -0.003  -0.000  -0.002  -0.006  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.989  -0.000   0.000
 -0.000  -0.000  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.006   7.989  -0.000   0.000  14.909  -0.001   0.000
 -0.000  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.197   0.017   0.076  -0.081  -0.008  -0.034
 -7.077   3.881  -0.115  -0.012  -0.042   0.046   0.005   0.019
  0.197  -0.115   5.979   0.060  -0.120  -1.968  -0.015   0.046
  0.017  -0.012   0.060   6.441   0.021  -0.015  -2.147  -0.009
  0.076  -0.042  -0.120   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.046  -1.968  -0.015   0.046   0.668   0.005  -0.018
 -0.008   0.005  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57780.52841 57602.80794-69234.70435   -19.45064   396.18355  -194.35889
  Hartree 67702.89932 67306.14905-56934.75672    22.14355   444.50221  -127.97240
  E(xc)   -2611.04183 -2609.78624 -2611.21406     0.78259    -0.20492    -0.52244
  Local  ************************118261.53587    17.03847  -865.41354   287.22474
  n-local  -800.57364  -794.30770  -782.10499   -10.48739    -4.70324     1.47492
  augment   335.00713   332.09492   330.14200    -0.05949     2.05840     2.01627
  Kinetic 10526.93940 10479.42709 10447.48192    -2.03617    30.57532    28.87314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1349760    -23.4029942    -40.0231415      7.9309228      2.9977959     -3.2646601
  in kB      -12.3413232    -16.8558108    -28.8263329      5.7121808      2.1591374     -2.3513441
  external PRESSURE =     -19.3411556 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
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.113E+02 0.737E+02   -.441E+01 -.104E+02 -.736E+02   -.470E+00 -.772E+00 -.147E-01   -.478E-04 -.995E-04 -.172E-03
   0.234E+01 0.783E+01 0.232E+03   -.249E+01 -.762E+01 -.231E+03   0.800E-01 -.260E+00 -.307E+00   -.471E-05 -.637E-04 0.215E-03
   0.458E+02 0.562E+02 -.457E+03   -.455E+02 -.575E+02 0.456E+03   -.340E+00 0.123E+01 0.640E-01   0.120E-04 -.162E-03 0.370E-03
   0.240E+01 -.910E+01 0.508E+03   -.272E+01 0.118E+02 -.510E+03   0.321E+00 -.271E+01 0.147E+01   0.450E-04 -.268E-04 0.136E-03
   0.183E+02 -.109E+01 -.761E+02   -.155E+02 0.232E+01 0.768E+02   -.302E+01 -.741E+00 -.135E+01   -.128E-03 -.647E-04 -.351E-03
   0.816E+01 0.286E+00 0.375E+03   -.798E+01 -.103E+00 -.376E+03   -.195E+00 -.162E+00 0.291E+00   -.396E-04 -.526E-04 0.411E-03
   -.682E+01 0.624E+01 -.215E+03   0.351E+00 -.342E+01 0.215E+03   0.658E+01 -.277E+01 -.811E+00   0.219E-04 -.107E-03 -.115E-03
   -.306E+00 -.368E-02 0.745E+02   0.190E+00 -.148E+00 -.743E+02   0.131E-01 -.352E-01 0.127E-01   -.265E-04 0.664E-04 -.135E-03
   -.295E+00 0.559E+01 0.228E+03   0.168E+00 -.524E+01 -.228E+03   0.996E-01 -.351E+00 -.265E+00   0.595E-05 0.136E-04 0.252E-03
   0.261E+02 -.667E+02 -.456E+03   -.283E+02 0.656E+02 0.455E+03   0.235E+01 0.105E+01 0.183E+01   0.126E-04 0.267E-03 0.729E-03
   0.318E+01 -.145E+02 0.509E+03   -.341E+01 0.171E+02 -.511E+03   0.230E+00 -.262E+01 0.161E+01   0.323E-04 0.220E-03 0.324E-04
   0.969E+01 0.219E+00 -.105E+03   -.922E+01 -.103E+01 0.104E+03   -.253E-01 0.491E+00 0.107E+01   -.175E-03 0.588E-04 -.223E-03
   0.664E+01 -.219E+01 0.374E+03   -.658E+01 0.217E+01 -.374E+03   -.734E-01 -.204E-01 0.372E+00   -.564E-04 0.118E-03 0.386E-03
   0.604E+01 0.234E+02 -.271E+03   -.518E+01 -.218E+02 0.272E+03   -.829E+00 -.152E+01 -.135E+01   0.177E-04 0.521E-04 -.220E-04
   -.407E+01 -.157E+01 0.817E+02   0.414E+01 0.112E+01 -.822E+02   -.437E-01 0.414E+00 0.256E+00   0.781E-04 -.958E-04 -.127E-03
   -.653E+01 0.637E+01 0.227E+03   0.651E+01 -.609E+01 -.228E+03   0.832E-01 -.311E+00 0.249E+00   -.217E-05 -.388E-04 0.247E-03
   -.467E+02 0.865E+02 -.496E+03   0.437E+02 -.829E+02 0.493E+03   0.301E+01 -.365E+01 0.259E+01   0.112E-04 -.848E-04 0.296E-03
   -.593E+01 -.430E+01 0.511E+03   0.554E+01 0.710E+01 -.513E+03   0.429E+00 -.282E+01 0.157E+01   0.219E-05 -.866E-04 0.233E-03
   0.117E+01 -.163E+02 -.643E+02   -.187E+01 0.175E+02 0.638E+02   0.435E+00 -.383E+00 0.290E+00   0.114E-03 -.861E-04 -.371E-03
   -.127E+01 0.722E+00 0.381E+03   0.131E+01 -.689E+00 -.381E+03   -.181E-01 0.282E-01 -.335E+00   0.559E-05 -.618E-04 0.441E-03
   -.116E+02 -.240E+02 -.228E+03   0.143E+02 0.236E+02 0.226E+03   -.266E+01 0.456E+00 0.171E+01   0.434E-04 -.311E-04 -.879E-04
   -.275E+01 -.864E+01 0.750E+02   0.256E+01 0.763E+01 -.747E+02   0.122E+00 0.919E+00 -.206E+00   0.716E-04 0.998E-04 -.155E-03
   -.341E-01 0.448E+01 0.233E+03   0.412E+00 -.426E+01 -.233E+03   -.317E+00 -.196E+00 0.244E+00   -.285E-04 0.368E-04 0.262E-03
   -.383E+02 -.771E+02 -.476E+03   0.340E+02 0.783E+02 0.480E+03   0.424E+01 -.130E+01 -.333E+01   0.195E-04 0.130E-03 0.654E-03
   -.667E+01 -.681E+01 0.512E+03   0.614E+01 0.960E+01 -.514E+03   0.567E+00 -.279E+01 0.159E+01   -.600E-05 0.194E-03 0.146E-03
   -.430E+01 0.425E+01 -.103E+03   0.315E+01 -.575E+01 0.102E+03   0.155E+01 0.836E+00 0.255E+01   0.120E-03 0.393E-04 -.270E-03
   -.266E+01 -.644E+01 0.385E+03   0.245E+01 0.608E+01 -.385E+03   0.216E+00 0.367E+00 -.716E-01   -.115E-05 0.131E-03 0.441E-03
   -.236E+02 0.125E+02 -.280E+03   0.211E+02 -.136E+02 0.279E+03   0.245E+01 0.120E+01 0.821E+00   -.130E-04 0.349E-04 -.866E-04
   -.265E+02 0.228E+02 -.555E+03   0.302E+02 -.224E+02 0.553E+03   -.365E+01 -.529E+00 0.233E+01   -.141E-04 0.914E-04 0.737E-03
   -.276E+01 0.705E+02 -.572E+03   0.565E+00 -.691E+02 0.569E+03   0.218E+01 -.148E+01 0.273E+01   0.269E-04 -.123E-03 0.628E-03
   0.282E+02 -.205E+02 -.565E+03   -.236E+02 0.206E+02 0.563E+03   -.462E+01 -.477E-01 0.225E+01   -.422E-04 0.207E-03 0.988E-03
   0.766E+02 -.483E+02 0.903E+03   -.965E+02 0.414E+02 -.929E+03   0.198E+02 0.690E+01 0.256E+02   0.562E-04 -.322E-03 -.156E-03
   0.515E+02 -.240E+02 -.116E+03   -.620E+02 0.362E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.292E-03 -.188E-03 -.352E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.710E+01 -.458E+03   0.240E+02 0.172E+01 -.254E+00   0.208E-04 -.118E-03 0.535E-03
   0.873E+02 0.977E+02 -.340E+03   -.961E+02 -.108E+03 0.321E+03   0.874E+01 0.105E+02 0.192E+02   -.132E-03 -.488E-03 0.269E-03
   -.378E+02 0.795E+02 0.863E+03   0.313E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.107E-03 -.121E-03 -.414E-03
   -.616E+02 -.288E+02 0.708E+02   0.800E+02 0.384E+02 -.798E+02   -.184E+02 -.979E+01 0.890E+01   -.208E-03 -.217E-03 -.448E-03
   -.857E+02 0.649E+01 0.448E+03   0.107E+03 -.906E+01 -.448E+03   -.211E+02 0.250E+01 -.759E-01   -.809E-05 -.115E-03 0.572E-03
   0.354E+02 -.257E+02 -.617E+03   -.290E+02 0.126E+02 0.632E+03   -.631E+01 0.130E+02 -.151E+02   -.470E-04 0.251E-03 0.662E-03
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.369E+01 0.230E+02 0.436E+01   -.725E-04 -.834E-05 0.564E-03
   0.634E+02 -.101E+02 -.916E+02   -.773E+02 0.751E+01 0.762E+02   0.134E+02 0.190E+01 0.166E+02   0.263E-03 -.754E-04 -.720E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.175E+01 -.212E+02 -.443E+01   -.754E-04 -.128E-03 0.482E-03
   0.475E+02 -.913E+02 -.327E+03   -.524E+02 0.109E+03 0.343E+03   0.488E+01 -.177E+02 -.163E+02   -.275E-03 -.139E-03 -.400E-03
   -.212E+02 0.979E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.898E+01   -.789E-05 -.800E-04 -.839E-04
   0.774E+02 0.881E+02 -.860E+03   -.806E+02 -.715E+02 0.891E+03   0.319E+01 -.166E+02 -.303E+02   0.110E-03 -.296E-03 0.624E-03
   -.255E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.863E-04 -.224E-03 0.160E-03
   -.570E+02 0.111E+03 -.952E+03   0.606E+02 -.118E+03 0.975E+03   -.367E+01 0.709E+01 -.224E+02   0.520E-04 0.194E-03 0.802E-03
   0.899E+02 -.467E+02 0.892E+03   -.116E+03 0.423E+02 -.913E+03   0.262E+02 0.445E+01 0.204E+02   0.248E-03 -.372E-03 0.111E-03
   0.725E+02 -.458E+02 -.692E+02   -.879E+02 0.550E+02 0.785E+02   0.151E+02 -.901E+01 -.976E+01   -.163E-03 0.187E-03 -.427E-03
   0.103E+03 -.283E+00 0.456E+03   -.127E+03 -.118E+01 -.455E+03   0.241E+02 0.151E+01 -.451E+00   0.498E-04 0.141E-03 0.568E-03
   -.671E+02 -.147E+02 -.443E+03   0.851E+02 0.293E+01 0.431E+03   -.180E+02 0.118E+02 0.120E+02   0.372E-04 0.521E-03 0.328E-03
   -.458E+02 0.851E+02 0.860E+03   0.399E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   0.159E-03 0.349E-03 -.519E-03
   -.515E+02 -.411E+02 0.593E+02   0.660E+02 0.516E+02 -.701E+02   -.146E+02 -.104E+02 0.108E+02   -.234E-03 0.214E-03 -.174E-03
   -.892E+02 0.391E+01 0.447E+03   0.111E+03 -.564E+01 -.447E+03   -.219E+02 0.170E+01 -.199E+00   -.162E-04 0.555E-04 0.616E-03
   -.644E+02 0.775E+02 -.700E+03   0.850E+02 -.851E+02 0.717E+03   -.206E+02 0.758E+01 -.168E+02   -.559E-04 -.668E-04 0.492E-03
   0.993E+01 0.948E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.247E+01   -.830E-04 0.294E-03 0.522E-03
   0.481E+02 0.298E+02 -.143E+03   -.600E+02 -.331E+02 0.126E+03   0.122E+02 0.333E+01 0.171E+02   0.165E-03 0.130E-03 -.266E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.377E+01   -.129E-03 0.134E-03 0.413E-03
   0.578E+02 0.181E+02 -.404E+03   -.694E+02 -.176E+02 0.420E+03   0.117E+02 -.479E+00 -.163E+02   -.175E-03 0.151E-03 -.188E-03
   -.355E+02 0.764E+02 0.131E+03   0.449E+02 -.955E+02 -.118E+03   -.934E+01 0.191E+02 -.132E+02   0.187E-04 0.114E-03 -.118E-03
   -.412E+02 -.395E+02 0.345E+03   0.520E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.622E-04 0.641E-04 0.291E-03
   -.107E+03 -.616E+02 -.948E+03   0.118E+03 0.690E+02 0.973E+03   -.105E+02 -.744E+01 -.242E+02   0.820E-04 0.112E-03 0.143E-02
   0.684E+02 -.480E+02 0.909E+03   -.898E+02 0.413E+02 -.934E+03   0.214E+02 0.664E+01 0.249E+02   0.748E-05 -.283E-03 -.547E-04
   0.527E+02 -.168E+02 -.116E+03   -.658E+02 0.306E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.300E-03 -.222E-03 -.475E-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   0.968E-04 -.106E-03 0.710E-03
   -.215E+02 0.110E+03 -.350E+03   0.116E+02 -.125E+03 0.331E+03   0.994E+01 0.145E+02 0.188E+02   0.312E-03 -.317E-03 -.340E-07
   -.578E+02 0.823E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.238E-03 -.157E-03 -.253E-03
   -.788E+02 -.454E+02 0.117E+03   0.969E+02 0.569E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.996E-04 -.187E-03 -.417E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.156E+02   -.179E-04 -.116E-03 0.428E-03
   -.813E+02 -.105E+03 -.494E+03   0.914E+02 0.128E+03 0.488E+03   -.101E+02 -.235E+02 0.610E+01   -.169E-03 -.146E-03 0.504E-03
   0.762E-01 0.701E+02 0.696E+03   0.350E+00 -.869E+02 -.700E+03   -.376E+00 0.168E+02 0.366E+01   0.722E-04 -.996E-04 0.531E-03
   0.752E+01 0.630E+02 -.127E+03   -.119E+02 -.793E+02 0.113E+03   0.543E+01 0.159E+02 0.124E+02   -.281E-03 -.240E-03 -.122E-03
   0.543E+01 -.823E+02 0.643E+03   -.825E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.489E+01   0.364E-04 -.179E-03 0.630E-03
   -.918E+01 -.144E+03 -.317E+03   0.173E+01 0.165E+03 0.331E+03   0.746E+01 -.211E+02 -.136E+02   0.349E-03 -.320E-04 -.329E-03
   -.313E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.526E+01 0.152E+02 -.118E+02   -.151E-04 -.482E-04 0.746E-04
   0.124E+02 0.212E+03 -.910E+03   -.182E+02 -.236E+03 0.926E+03   0.585E+01 0.239E+02 -.156E+02   -.265E-04 -.358E-03 0.789E-03
   -.146E+02 -.615E+02 0.291E+03   0.180E+02 0.778E+02 -.300E+03   -.333E+01 -.163E+02 0.905E+01   0.917E-04 -.177E-03 0.153E-03
   0.756E+02 0.118E+03 -.100E+04   -.886E+02 -.120E+03 0.103E+04   0.129E+02 0.241E+01 -.297E+02   0.978E-04 -.408E-03 0.117E-02
   0.704E+02 -.468E+02 0.905E+03   -.925E+02 0.409E+02 -.929E+03   0.222E+02 0.589E+01 0.240E+02   -.699E-04 -.411E-03 0.187E-03
   0.465E+02 -.593E+02 -.110E+03   -.576E+02 0.714E+02 0.125E+03   0.109E+02 -.121E+02 -.154E+02   0.316E-03 0.209E-03 -.594E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.692E-04 0.101E-03 0.768E-03
   -.324E+02 0.241E+01 -.494E+03   0.364E+02 -.175E+02 0.483E+03   -.399E+01 0.150E+02 0.105E+02   -.111E-03 0.351E-03 0.571E-03
   -.554E+02 0.821E+02 0.857E+03   0.510E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.150E-03 0.359E-03 -.263E-03
   -.604E+02 -.363E+02 0.810E+02   0.754E+02 0.483E+02 -.940E+02   -.151E+02 -.119E+02 0.130E+02   0.436E-04 0.171E-03 -.954E-04
   -.508E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.166E-04 0.136E-03 0.492E-03
   -.106E+03 0.595E+02 -.651E+03   0.123E+03 -.676E+02 0.659E+03   -.177E+02 0.810E+01 -.773E+01   -.105E-03 -.195E-03 0.219E-03
   0.457E+01 0.491E+02 0.702E+03   -.463E+01 -.641E+02 -.706E+03   0.120E+00 0.150E+02 0.387E+01   0.879E-04 0.365E-03 0.416E-03
   0.438E+02 0.621E+02 -.179E+03   -.576E+02 -.764E+02 0.163E+03   0.131E+02 0.148E+02 0.173E+02   -.527E-04 0.254E-03 -.411E-03
   0.111E+01 -.922E+02 0.655E+03   -.328E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.390E+01   0.694E-04 0.149E-03 0.503E-03
   0.253E+02 0.177E+02 -.389E+03   -.357E+02 -.113E+02 0.401E+03   0.104E+02 -.644E+01 -.122E+02   0.182E-03 0.247E-04 -.156E-03
   -.362E+02 0.226E+02 0.128E+03   0.460E+02 -.300E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.662E-04 0.134E-03 0.502E-04
   0.342E+02 -.874E+02 -.615E+03   -.437E+02 0.846E+02 0.591E+03   0.974E+01 0.289E+01 0.234E+02   0.232E-03 0.494E-03 0.125E-02
   -.231E+02 -.528E+02 0.302E+03   0.287E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.806E-04 0.108E-03 0.286E-03
   0.902E+02 -.150E+03 -.844E+03   -.100E+03 0.163E+03 0.859E+03   0.101E+02 -.130E+02 -.150E+02   -.186E-03 0.571E-03 0.147E-02
   0.802E+01 0.104E+03 -.956E+03   -.541E+01 -.110E+03 0.976E+03   -.256E+01 0.579E+01 -.202E+02   0.555E-04 0.118E-04 0.141E-02
   0.543E+01 0.856E+01 -.482E+03   -.272E+02 0.135E+02 0.474E+03   0.217E+02 -.221E+02 0.784E+01   0.269E-03 -.323E-03 0.463E-03
   -.780E+02 -.165E+03 -.948E+03   0.104E+03 0.157E+03 0.976E+03   -.262E+02 0.756E+01 -.274E+02   -.318E-03 -.344E-03 0.522E-03
   -.922E+02 0.937E+01 -.923E+03   0.114E+03 0.215E+02 0.932E+03   -.222E+02 -.309E+02 -.976E+01   -.317E-03 0.695E-04 0.175E-02
   0.952E+02 -.160E+03 -.731E+03   -.106E+03 0.187E+03 0.708E+03   0.106E+02 -.273E+02 0.226E+02   0.189E-04 0.229E-03 0.136E-02
   -.581E+02 -.711E+01 -.932E+03   0.345E+02 0.624E+01 0.961E+03   0.234E+02 0.119E+01 -.291E+02   -.378E-05 0.870E-04 0.115E-02
   0.149E+03 -.691E+02 -.759E+03   -.186E+03 0.584E+02 0.787E+03   0.365E+02 0.111E+02 -.274E+02   -.706E-03 0.543E-04 0.943E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.533E+00   -.127E-04 -.812E-04 -.368E-04
   -.436E+02 -.176E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.345E-05 -.306E-04 -.100E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.937E-05 -.289E-04 -.147E-04
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.349E-05 0.515E-04 -.147E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   -.557E-05 -.609E-04 -.175E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.237E-06 -.504E-04 -.351E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.198E-04 -.139E-04 0.931E-05
   -.419E+02 -.148E+02 0.211E+03   0.453E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.315E-06 0.581E-04 -.751E-04
   -.333E+02 0.387E+02 -.272E+02   0.391E+02 -.417E+02 0.228E+02   -.574E+01 0.298E+01 0.439E+01   0.211E-04 -.476E-04 0.133E-04
   0.447E+02 0.550E+02 -.970E+02   -.505E+02 -.596E+02 0.937E+02   0.580E+01 0.467E+01 0.323E+01   -.288E-04 -.706E-04 0.430E-04
   0.464E+02 -.773E+02 -.147E+03   -.513E+02 0.841E+02 0.146E+03   0.489E+01 -.675E+01 0.416E+00   -.535E-04 -.728E-04 0.100E-03
   -.240E+02 0.753E+02 -.163E+03   0.263E+02 -.830E+02 0.163E+03   -.234E+01 0.777E+01 -.511E+00   0.572E-05 -.167E-05 0.258E-03
   0.346E+02 0.206E+01 -.197E+03   -.391E+02 -.520E+01 0.203E+03   0.454E+01 0.312E+01 -.624E+01   -.312E-04 -.425E-05 0.333E-03
   -.921E+02 -.539E+01 -.155E+03   0.100E+03 0.607E+01 0.155E+03   -.821E+01 -.584E+00 -.412E+00   -.209E-04 0.106E-04 0.141E-03
   -.627E+02 -.189E+02 -.143E+03   0.710E+02 0.186E+02 0.145E+03   -.816E+01 0.191E+00 -.190E+01   -.180E-03 0.919E-05 0.893E-04
   0.247E+02 -.522E+02 -.743E+02   -.255E+02 0.544E+02 0.673E+02   0.426E+00 -.226E+01 0.753E+01   -.851E-04 0.232E-04 0.306E-03
 -----------------------------------------------------------------------------------------------
   -.134E+03 -.566E+02 0.954E+02   -.817E-13 0.512E-12 -.165E-11   0.134E+03 0.566E+02 -.953E+02   -.253E-03 -.253E-03 0.272E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.026584      0.107432      0.051243
      3.62532      1.19678      7.19420        -0.072949     -0.051401     -0.080111
      2.92548      0.84805     14.24703         0.000747      0.005441     -0.034214
      0.96230      3.86229      3.50492        -0.005542     -0.034488     -0.026047
      0.89405      3.71081     10.83523        -0.162070      0.490508     -0.677385
      3.40850      3.60253      5.35461        -0.014604      0.020346     -0.083887
      3.34310      3.36240     12.56012         0.114668      0.051790      0.053374
      1.23929      6.13935      8.94711        -0.103453     -0.187763      0.223712
      3.68274      6.07182      7.18273        -0.027428     -0.001181      0.037425
      3.26908      5.75322     14.49299         0.118009     -0.081575      0.119794
      1.08982      8.71998      3.43246        -0.000913     -0.011651     -0.041175
      0.84398      8.52481     10.85858         0.445615     -0.323210     -0.023586
      3.48793      8.48349      5.35145        -0.014477     -0.033648     -0.089135
      3.36724      8.15563     12.63632         0.030261      0.041318     -0.021084
      6.07189      1.67656      9.05853         0.022115     -0.041151     -0.214118
      8.45604      0.95268      7.21879         0.068874     -0.031885     -0.113354
      7.91896      1.20521     14.46170         0.039401     -0.028029     -0.021833
      5.79779      3.58460      3.47826         0.035441     -0.017690     -0.018379
      5.83046      4.12716     10.79817        -0.264602      0.857947     -0.181410
      8.23616      3.37556      5.37470         0.018327      0.060721     -0.088382
      8.15878      3.45162     12.55786         0.022462      0.017694      0.034529
      6.14379      6.60354      9.02142        -0.062095     -0.086600      0.110387
      8.51838      5.88055      7.14556         0.060744      0.022884      0.024860
      7.99536      6.39537     15.23532         0.000638     -0.057362     -0.061038
      5.86898      8.46188      3.45629         0.038075     -0.001679      0.000728
      5.73321      9.00119     10.85066         0.398294     -0.668869      0.629815
      8.33456      8.27454      5.30321         0.004639      0.002607     -0.112643
      8.19152      8.35099     12.76401         0.005480      0.126428     -0.059222
      9.41243      3.77984     15.25153         0.058905     -0.062264     -0.089822
      5.26693      2.09845     15.19796        -0.020421     -0.102786     -0.098888
      5.59134      4.96366     16.30523        -0.067033      0.039255     -0.306226
      0.68013      0.15666      2.41968        -0.010230     -0.016996      0.018336
      0.77674      0.28839     10.27115        -0.087108     -0.042021      0.036314
      2.92021      2.35439      6.28671         0.005105      0.004974      0.037960
      2.91903      1.80130     12.91442        -0.018625      0.107669     -0.014047
      1.48725      2.62644      2.51923         0.005809      0.038794      0.011192
      1.50449      2.70336      9.72062        -0.029282     -0.178545     -0.086553
      4.05737      4.77897      6.27447         0.024041     -0.073211     -0.008539
      3.47549      4.25091     13.92969         0.048054     -0.091263      0.042298
      4.51547      3.01862      4.31122         0.030113     -0.022313      0.012086
      4.35234      3.66185     11.25916        -0.494462     -0.694542      1.195831
      2.15280      4.25210      4.55288        -0.038088      0.019897      0.019905
      1.91882      3.96500     12.02742         0.001863      0.014580      0.028197
      2.58763      0.69299      8.34567         0.018532     -0.005403     -0.010055
      1.44656      0.69302     14.91175        -0.001635     -0.024103     -0.013304
      0.11914      1.41836      7.87318        -0.029612      0.021600     -0.013119
      8.72703      2.26350     15.43601        -0.042348      0.021754      0.032569
      0.47749      5.07869      2.56876        -0.005360     -0.015290      0.025121
      0.67346      5.14452     10.10211        -0.275094      0.155963     -0.453966
      2.98699      7.24018      6.28258        -0.013377      0.049522     -0.008333
      3.76103      6.70616     13.25105        -0.029445      0.064099      0.003045
      1.59822      7.43957      2.49717         0.003327      0.001129      0.020380
      1.38621      7.59228      9.65365        -0.056549      0.122416     -0.034204
      4.09230      9.67716      6.28416         0.020084     -0.024585      0.025321
      3.65201      9.20151     13.84760        -0.030162     -0.095406     -0.013702
      4.62673      7.89546      4.34654         0.013029      0.004112      0.030656
      4.26854      8.48829     11.32903         0.215275     -0.028133     -0.102296
      2.25809      9.11915      4.50065        -0.017335      0.026487      0.031358
      1.81510      8.36746     12.16662         0.018021      0.005851      0.034182
      2.68258      5.63446      8.39551         0.064160      0.018894     -0.069388
      0.26254      6.26723      7.65904        -0.015355      0.058497     -0.081827
      9.01614      5.24966     15.92267         0.034221     -0.061829      0.064245
      5.41966      9.63397      2.44706         0.011266     -0.015289      0.011433
      5.59094      0.79048     10.34187         0.077043     -0.057938      0.252920
      7.94797      1.90773      6.00750        -0.025333      0.022145      0.043194
      7.64444      1.96850     13.03540        -0.004134      0.054487      0.001253
      6.32127      2.31611      2.53522        -0.016817      0.022598      0.009308
      6.40232      3.17232      9.60885         0.085465     -0.056736      0.196719
      8.54868      4.34355      6.64167        -0.013460     -0.089608     -0.033577
      8.99402      4.18351     13.72498         0.017935      0.006491      0.026589
      9.48451      3.21744      4.35364         0.050445     -0.033544      0.001973
      9.20524      3.18990     11.41077         1.086747     -0.322509     -1.742483
      6.96219      3.95791      4.55639        -0.040663      0.012469      0.015578
      6.86645      4.25505     12.05156         0.007403     -0.013617     -0.005887
      7.37668      0.95853      8.42851        -0.089395      0.025972      0.083333
      6.49431      0.97251     15.25359         0.043788     -0.056010     -0.001131
      4.93530      1.82047      7.91530         0.075009      0.015372      0.089701
      3.81456      1.44506     15.49526        -0.040911      0.063021      0.010056
      5.38295      4.77343      2.47535        -0.004901     -0.003268     -0.005722
      5.71103      5.65066     10.26152        -0.201293      0.065591     -0.343959
      8.03299      6.78748      5.88898        -0.032994      0.040525      0.002977
      8.20953      7.01559     13.71813         0.032127     -0.031170     -0.093331
      6.36138      7.17899      2.51733         0.011734      0.019819      0.012998
      6.30128      8.10329      9.62575        -0.003405      0.129277     -0.041066
      8.65088      9.21306      6.59520         0.011112     -0.022244      0.022562
      8.62063      9.54973     13.91960         0.067545     -0.051332     -0.034208
      9.58184      8.14126      4.28272         0.060429     -0.026175      0.016848
      9.10970      8.08260     11.38462        -0.703887      0.492515      1.676815
      7.06457      8.87128      4.48811        -0.055247      0.041542     -0.000793
      6.74327      8.83813     12.16695        -0.010351     -0.033085     -0.031544
      7.54638      6.06967      8.42733        -0.025002     -0.007068     -0.002569
      6.58178      5.59125     15.17379         0.243834      0.077411     -0.426916
      5.05150      6.64868      7.82851         0.009175      0.023178     -0.043633
      4.18197      5.73652     15.88690         0.177125     -0.091620      0.069765
      5.48683      3.34119     16.19695         0.041307     -0.099270     -0.070578
      5.25928      2.58158     13.61918        -0.099213     -0.014298     -0.054920
      8.08569      7.57853     16.36289        -0.057702     -0.085866      0.046850
      1.19478      3.56637     15.75570         0.002524     -0.027794     -0.001129
      1.78120      6.32940     14.83520         0.155680     -0.013632     -0.029217
      6.29611      5.17174     17.78179        -0.256767      0.317539      0.051009
      3.94225      6.11701     18.50882        -0.423670      0.374592     -0.044028
      0.98784      1.10046      2.51593         0.003584     -0.014422     -0.013834
      1.92887      2.91052      1.70251         0.007773     -0.014726     -0.006408
      0.91756      5.97300      2.56970         0.010094      0.008878     -0.011779
      2.02938      7.68826      1.66312         0.000601     -0.016567      0.004615
      5.75480      0.82636      2.53414         0.003913     -0.012875     -0.028295
      6.69750      2.58163      1.68004         0.000200     -0.010665      0.001233
      5.75744      5.69562      2.54052         0.013267      0.015725     -0.011802
      6.75099      7.43171      1.66419         0.004739     -0.020390      0.004603
      5.99289      2.19607     13.09009         0.003094     -0.009991     -0.040628
      0.76183      0.13027     14.49883        -0.010169      0.005326      0.005922
      7.50624      8.35309     16.28443        -0.014600      0.022691     -0.034832
      1.45582      2.62297     15.80317         0.012214      0.033403      0.004567
      1.27053      5.94650     15.56847         0.043843     -0.018833      0.179524
      7.26763      5.23942     17.79404        -0.041283      0.092571     -0.072173
      4.89276      6.10842     18.70617         0.162936     -0.061825      0.253051
      3.92664      6.40222     17.56530        -0.364011     -0.034508      0.527456
 -----------------------------------------------------------------------------------
    total drift:                                0.033060      0.063708      0.058625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.6631980641 eV

  energy  without entropy=     -846.6747939186  energy(sigma->0) =     -846.66706335
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.988   0.504   2.124
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.532   2.156
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.472   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.621   0.963   0.489   2.073
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.113
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.117
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.556   2.223
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.948   0.472   2.038
   25        0.629   0.982   0.500   2.112
   26        0.615   0.964   0.500   2.079
   27        0.617   0.981   0.518   2.116
   28        0.601   0.898   0.438   1.936
   29        0.624   0.958   0.475   2.057
   30        0.629   0.982   0.499   2.110
   31        0.620   0.958   0.482   2.061
   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   2.977   0.006   4.219
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.004   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.233   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.009   0.006   4.253
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.220
   46        1.230   3.004   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   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.986   0.006   4.227
   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   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.228
   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        1.240   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   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   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   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.956   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.244   2.972   0.008   4.223
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.977   0.005   4.211
   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        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.239   2.959   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.977   0.004   4.211
   91        1.231   3.008   0.005   4.244
   92        1.239   2.991   0.006   4.237
   93        1.231   3.007   0.005   4.242
   94        1.235   2.969   0.005   4.209
   95        1.233   2.999   0.005   4.237
   96        1.244   2.985   0.010   4.240
   97        1.243   2.957   0.011   4.210
   98        1.245   2.958   0.011   4.214
   99        1.242   2.964   0.010   4.216
  100        1.241   2.962   0.010   4.213
  101        1.251   2.937   0.015   4.204
  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        0.147   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.151   0.006   0.000   0.157
  116        0.157   0.006   0.000   0.163
  117        0.152   0.006   0.000   0.159
--------------------------------------------------
tot         108.13  239.34   16.12  363.59
 

 total amount of memory used by VASP MPI-rank0   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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):     1074.254
                            User time (sec):      886.115
                          System time (sec):      188.139
                         Elapsed time (sec):     1074.285
  
                   Maximum memory used (kb):      941848.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307409
                          Major page faults:            0
                 Voluntary context switches:        21741