iterations/neb0_image04_iter22_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  02:45:58
 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  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.099  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.092  0.381  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.350  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.348  0.537-  39 1.64  43 1.64  35 1.66  41 1.68
   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  0.331  0.592  0.618-  39 1.61  99 1.64  51 1.65  94 1.70
  11  0.112  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.087  0.875  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.623  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.868  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.595  0.368  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.598  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.845  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.656  0.651-  92 1.63  97 1.65  82 1.66  62 1.69
  25  0.602  0.868  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.588  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.543  0.216  0.650-  95 1.62  78 1.63  96 1.66  76 1.69
  31  0.575  0.511  0.703-  92 1.63  95 1.64 100 1.69  94 1.75
  32  0.070  0.016  0.103- 102 1.00  11 1.61
  33  0.080  0.030  0.438-  12 1.62   1 1.63
  34  0.300  0.242  0.268-   2 1.63   6 1.63
  35  0.302  0.187  0.552-   3 1.64   7 1.66
  36  0.153  0.270  0.108- 103 0.97   4 1.67
  37  0.154  0.277  0.415-   1 1.62   5 1.62
  38  0.416  0.490  0.268-   9 1.62   6 1.63
  39  0.357  0.438  0.595-  10 1.61   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 1.68
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  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  0.378  0.687  0.564-  14 1.62  10 1.65
  52  0.164  0.763  0.107- 105 0.97  11 1.67
  53  0.142  0.779  0.412-  12 1.62   8 1.62
  54  0.420  0.993  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-   3 1.62  14 1.63
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  14 1.62  26 1.62
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.865  0.520-  12 1.63  14 1.63
  60  0.275  0.578  0.358-   8 1.63   9 1.63
  61  0.027  0.643  0.327-  23 1.62   8 1.62
  62  0.925  0.539  0.679-  29 1.67  24 1.69
  63  0.556  0.989  0.104- 106 1.00  25 1.61
  64  0.574  0.081  0.441-  26 1.62  15 1.63
  65  0.816  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.649  0.238  0.108- 107 0.97  18 1.67
  68  0.657  0.326  0.410-  15 1.63  19 1.63
  69  0.877  0.446  0.283-  23 1.62  20 1.62
  70  0.921  0.429  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 1.58   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.69
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.148  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.835  0.719  0.585-  28 1.65  24 1.66
  83  0.653  0.737  0.107- 109 0.97  25 1.66
  84  0.647  0.832  0.411-  26 1.62  22 1.62
  85  0.888  0.945  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.72
  87  0.983  0.835  0.183-  27 1.62  11 1.62
  88  0.935  0.829  0.486-  12 1.63  28 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.668  0.578  0.652-  24 1.63  31 1.63
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.424  0.592  0.680-  10 1.70  31 1.75
  95  0.561  0.345  0.693-  30 1.62  31 1.64
  96  0.542  0.269  0.583- 110 0.98  30 1.66
  97  0.830  0.779  0.699- 112 0.98  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.173  0.645  0.628- 114 0.97  10 1.64
 100  0.669  0.498  0.763- 115 0.98  31 1.69
 101  0.411  0.654  0.784- 116 0.97 117 0.98
 102  0.101  0.113  0.107-  32 1.00
 103  0.198  0.299  0.073-  36 0.97
 104  0.094  0.613  0.110-  48 1.00
 105  0.208  0.789  0.071-  52 0.97
 106  0.591  0.085  0.108-  63 1.00
 107  0.687  0.265  0.072-  67 0.97
 108  0.591  0.585  0.108-  79 1.00
 109  0.693  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.98
 113  0.149  0.269  0.675-  98 0.98
 114  0.119  0.613  0.660-  99 0.97
 115  0.765  0.526  0.767- 100 0.98
 116  0.495  0.611  0.797- 101 0.97
 117  0.401  0.661  0.743- 101 0.98
 
  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
     0.302381400  0.087931500  0.608666810
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343644150  0.347533870  0.536666780
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.331001290  0.591682550  0.618413390
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.343970380  0.838921130  0.539062700
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.813994790  0.121623660  0.616689240
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.836255380  0.352885120  0.535813850
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.816786240  0.655932310  0.651060800
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.839489340  0.856215430  0.544542380
     0.965125070  0.386970920  0.650737820
     0.542691590  0.216424160  0.650346330
     0.575212690  0.510981680  0.702500490
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.302349110  0.186856260  0.552138420
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357032200  0.437962080  0.595225310
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196229880  0.406782350  0.513779350
     0.265553040  0.071117070  0.356231120
     0.150903470  0.071659380  0.637394230
     0.012226590  0.145558030  0.336063180
     0.896365970  0.230698010  0.658264120
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.377610130  0.687339790  0.563844380
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.375128100  0.943893360  0.591428620
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185019290  0.864782850  0.519711570
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.925339620  0.538889650  0.679223040
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784040200  0.200318440  0.555963760
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.920601620  0.428645180  0.585865730
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.703961040  0.435964030  0.514474820
     0.757023620  0.098367930  0.359767150
     0.667908930  0.096810050  0.650933690
     0.506479600  0.186823210  0.337860890
     0.392853360  0.148172650  0.662319990
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.835141060  0.718525730  0.585394780
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.886451110  0.978290460  0.593550800
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691292990  0.906971490  0.519207920
     0.774439330  0.622893030  0.359716800
     0.668478670  0.578299730  0.651878240
     0.518404930  0.682313640  0.334156250
     0.424424370  0.592239810  0.679814640
     0.560928120  0.344705610  0.693361250
     0.541811190  0.268881060  0.583024710
     0.829566030  0.779327120  0.698883290
     0.121356360  0.365920550  0.673133070
     0.173187700  0.644697730  0.627654670
     0.668664650  0.498071800  0.762996940
     0.410841300  0.653936400  0.784322780
     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
     0.615174880  0.227745590  0.559799340
     0.081438770  0.014501290  0.619057610
     0.768015240  0.857638120  0.694861620
     0.148677490  0.269188520  0.674739170
     0.119353870  0.613458140  0.660217970
     0.764882070  0.526181540  0.766924040
     0.494647840  0.610527150  0.797195100
     0.401186580  0.660806140  0.742766390

  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
   0.30238140  0.08793150  0.60866681
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34364415  0.34753387  0.53666678
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33100129  0.59168255  0.61841339
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34397038  0.83892113  0.53906270
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81399479  0.12162366  0.61668924
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83625538  0.35288512  0.53581385
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.81678624  0.65593231  0.65106080
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.83948934  0.85621543  0.54454238
   0.96512507  0.38697092  0.65073782
   0.54269159  0.21642416  0.65034633
   0.57521269  0.51098168  0.70250049
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.30234911  0.18685626  0.55213842
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35703220  0.43796208  0.59522531
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19622988  0.40678235  0.51377935
   0.26555304  0.07111707  0.35623112
   0.15090347  0.07165938  0.63739423
   0.01222659  0.14555803  0.33606318
   0.89636597  0.23069801  0.65826412
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.37761013  0.68733979  0.56384438
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37512810  0.94389336  0.59142862
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18501929  0.86478285  0.51971157
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92533962  0.53888965  0.67922304
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78404020  0.20031844  0.55596376
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92060162  0.42864518  0.58586573
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70396104  0.43596403  0.51447482
   0.75702362  0.09836793  0.35976715
   0.66790893  0.09681005  0.65093369
   0.50647960  0.18682321  0.33786089
   0.39285336  0.14817265  0.66231999
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.83514106  0.71852573  0.58539478
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88645111  0.97829046  0.59355080
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69129299  0.90697149  0.51920792
   0.77443933  0.62289303  0.35971680
   0.66847867  0.57829973  0.65187824
   0.51840493  0.68231364  0.33415625
   0.42442437  0.59223981  0.67981464
   0.56092812  0.34470561  0.69336125
   0.54181119  0.26888106  0.58302471
   0.82956603  0.77932712  0.69888329
   0.12135636  0.36592055  0.67313307
   0.17318770  0.64469773  0.62765467
   0.66866465  0.49807180  0.76299694
   0.41084130  0.65393640  0.78432278
   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
   0.61517488  0.22774559  0.55979934
   0.08143877  0.01450129  0.61905761
   0.76801524  0.85763812  0.69486162
   0.14867749  0.26918852  0.67473917
   0.11935387  0.61345814  0.66021797
   0.76488207  0.52618154  0.76692404
   0.49464784  0.61052715  0.79719510
   0.40118658  0.66080614  0.74276639
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.94650112  0.85683267 14.25965125
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.34857856  3.38648124 12.57285759
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.22538249  5.76554411 14.48799101
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.35175745  8.17471595 12.62898844
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.93182571  1.18513986 14.44759817
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.14874002  3.43862553 12.55287542
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.95902649  6.39161433 15.25284408
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.18025277  8.34323714 12.75736463
   9.40448752  3.77076848 15.24527741
   5.28816051  2.10890627 15.23610571
   5.60505652  4.97916900 16.45795668
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.94618648  1.82078719 12.93532222
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47903601  4.26764266 13.94474809
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91212674  3.96381739 12.03665820
   2.58763380  0.69298749  8.34566869
   1.47045170  0.69827193 14.93266805
   0.11913981  1.41836402  7.87318064
   8.73447685  2.24799523 15.42160116
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.67955394  6.69765886 13.20956570
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.65536825  9.19759895 13.85580045
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.80288717  8.42672082 12.17563635
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01680537  5.25111319 15.91262003
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.63993860  1.95196698 13.02494106
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.97063678  4.17685580 13.72547485
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.85962164  4.24817302 12.05295145
   7.37668040  0.95852859  8.42850966
   6.50831834  0.94334811 15.24986619
   4.93529930  1.82046514  7.91529682
   3.82808885  1.44384172 15.51662078
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.13788173  7.00154464 13.71444158
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.63786328  9.53277530 13.90551821
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.73618011  8.83782043 12.16383700
   7.54638465  6.06966901  8.42733008
   6.51387007  5.63513763 15.27199481
   5.05150353  6.64868245  7.82850569
   4.13572688  5.77097423 15.92647985
   5.46586310  3.35892177 16.24384549
   5.27958161  2.62006309 13.65891634
   8.08355686  7.59401284 16.37321408
   1.18253521  3.56564693 15.76994616
   1.68759637  6.28214098 14.70449276
   6.51568232  4.85337100 17.87524815
   4.00336910  6.37216554 18.37486311
   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
   5.99446089  2.21922591 13.11479980
   0.79356544  0.14130521 14.50308359
   7.48378626  8.35710029 16.27899568
   1.44876104  2.62305908 15.80757336
   1.16302230  5.97773242 15.46737533
   7.45325565  5.12728130 17.96725099
   4.82000684  5.94917192 18.67643170
   3.90929042  6.43910649 17.40129330
 


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


 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         1359 (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) : 0.4230968E+04  (-0.2385907E+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  =     45909.73998584
  -Hartree energ DENC   =    -76024.25729756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.65410443
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02318752
  eigenvalues    EBANDS =     -1927.25163365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4230.96826300 eV

  energy without entropy =     4230.94507548  energy(sigma->0) =     4230.96053383


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4659676E+04  (-0.4565281E+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  =     45909.73998584
  -Hartree energ DENC   =    -76024.25729756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.65410443
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00954699
  eigenvalues    EBANDS =     -6586.91434703
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.70809092 eV

  energy without entropy =     -428.71763790  energy(sigma->0) =     -428.71127324


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5133174E+03  (-0.5110543E+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  =     45909.73998584
  -Hartree energ DENC   =    -76024.25729756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.65410443
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01573170
  eigenvalues    EBANDS =     -7100.23797876
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.02553793 eV

  energy without entropy =     -942.04126963  energy(sigma->0) =     -942.03078183


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1229981E+02  (-0.1225270E+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  =     45909.73998584
  -Hartree energ DENC   =    -76024.25729756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.65410443
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01572162
  eigenvalues    EBANDS =     -7112.53777655
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.32534581 eV

  energy without entropy =     -954.34106743  energy(sigma->0) =     -954.33058635


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4046134E+00  (-0.4040398E+00)
 number of electron     560.0000010 magnetization 
 augmentation part       51.8890613 magnetization 

 Broyden mixing:
  rms(total) = 0.81048E+01    rms(broyden)= 0.80992E+01
  rms(prec ) = 0.84177E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -76024.25729756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.65410443
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01560592
  eigenvalues    EBANDS =     -7112.94227426
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.72995922 eV

  energy without entropy =     -954.74556513  energy(sigma->0) =     -954.73516119


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1082091E+03  (-0.4711819E+02)
 number of electron     560.0000010 magnetization 
 augmentation part       42.2248405 magnetization 

 Broyden mixing:
  rms(total) = 0.37526E+01    rms(broyden)= 0.37503E+01
  rms(prec ) = 0.37853E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1313
  1.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77330.79481619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.54254903
  PAW double counting   =     45777.57060129   -45380.89080776
  entropy T*S    EENTRO =         0.01159636
  eigenvalues    EBANDS =     -5758.41708943
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52080986 eV

  energy without entropy =     -846.53240622  energy(sigma->0) =     -846.52467531


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4526696E+00  (-0.1440173E+01)
 number of electron     560.0000012 magnetization 
 augmentation part       41.5519283 magnetization 

 Broyden mixing:
  rms(total) = 0.14581E+01    rms(broyden)= 0.14579E+01
  rms(prec ) = 0.14861E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
  1.2744  1.2744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77537.62442937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.49984873
  PAW double counting   =     65214.68572763   -64817.63100724
  entropy T*S    EENTRO =         0.01159598
  eigenvalues    EBANDS =     -5562.46703281
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.06814026 eV

  energy without entropy =     -846.07973623  energy(sigma->0) =     -846.07200558


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3253618E+00  (-0.9661100E-01)
 number of electron     560.0000011 magnetization 
 augmentation part       41.7613295 magnetization 

 Broyden mixing:
  rms(total) = 0.59723E+00    rms(broyden)= 0.59721E+00
  rms(prec ) = 0.61448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5585
  1.0857  1.0857  2.5042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77635.40445999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.41786912
  PAW double counting   =     75087.07721109   -74690.07053804
  entropy T*S    EENTRO =         0.01159600
  eigenvalues    EBANDS =     -5468.23161346
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.74277845 eV

  energy without entropy =     -845.75437445  energy(sigma->0) =     -845.74664378


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4208801E-01  (-0.4174933E-01)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6865275 magnetization 

 Broyden mixing:
  rms(total) = 0.85626E-01    rms(broyden)= 0.85580E-01
  rms(prec ) = 0.96193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4925
  2.5163  1.0350  1.0350  1.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77761.62815715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.31075708
  PAW double counting   =     82897.19984579   -82500.75975201
  entropy T*S    EENTRO =         0.01159598
  eigenvalues    EBANDS =     -5347.29213697
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70069044 eV

  energy without entropy =     -845.71228642  energy(sigma->0) =     -845.70455576


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.4734306E-02  (-0.7075705E-02)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6458762 magnetization 

 Broyden mixing:
  rms(total) = 0.59904E-01    rms(broyden)= 0.59875E-01
  rms(prec ) = 0.68249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3786
  2.5521  1.6405  1.0243  1.0243  0.6520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77784.79938008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82829366
  PAW double counting   =     82455.36390877   -82058.88716653
  entropy T*S    EENTRO =         0.01159597
  eigenvalues    EBANDS =     -5324.67983337
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70542474 eV

  energy without entropy =     -845.71702072  energy(sigma->0) =     -845.70929007


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1313973E-02  (-0.6489127E-03)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6580304 magnetization 

 Broyden mixing:
  rms(total) = 0.34120E-01    rms(broyden)= 0.34117E-01
  rms(prec ) = 0.43127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4690
  2.5077  2.2395  1.0235  1.0235  1.0099  1.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77796.40646799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.94998662
  PAW double counting   =     82255.46942712   -81858.91393101
  entropy T*S    EENTRO =         0.01159598
  eigenvalues    EBANDS =     -5313.27187833
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70411077 eV

  energy without entropy =     -845.71570675  energy(sigma->0) =     -845.70797610


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.6195185E-03  (-0.6857567E-03)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6586701 magnetization 

 Broyden mixing:
  rms(total) = 0.11694E-01    rms(broyden)= 0.11681E-01
  rms(prec ) = 0.21208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4925
  2.9176  2.5137  1.1422  1.1422  0.9079  0.9120  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77814.60038536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09704919
  PAW double counting   =     81930.30539030   -81533.68205934
  entropy T*S    EENTRO =         0.01159599
  eigenvalues    EBANDS =     -5295.29223887
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70349125 eV

  energy without entropy =     -845.71508724  energy(sigma->0) =     -845.70735658


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1876712E-02  (-0.4307070E-03)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6635184 magnetization 

 Broyden mixing:
  rms(total) = 0.13427E-01    rms(broyden)= 0.13421E-01
  rms(prec ) = 0.17910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  3.0989  2.5439  1.1461  1.1461  1.1388  1.1388  0.8777  0.8777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77828.00688868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.17265135
  PAW double counting   =     81833.54901732   -81436.87876329
  entropy T*S    EENTRO =         0.01159600
  eigenvalues    EBANDS =     -5282.01013750
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70536796 eV

  energy without entropy =     -845.71696396  energy(sigma->0) =     -845.70923330


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3284811E-02  (-0.2895895E-03)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6626886 magnetization 

 Broyden mixing:
  rms(total) = 0.94966E-02    rms(broyden)= 0.94878E-02
  rms(prec ) = 0.12582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5949
  3.4238  2.3566  2.3566  1.1380  1.1380  0.9238  1.0036  1.0069  1.0069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77836.22261461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.20351278
  PAW double counting   =     81874.71466632   -81478.04208538
  entropy T*S    EENTRO =         0.01159600
  eigenvalues    EBANDS =     -5273.83088472
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.70865277 eV

  energy without entropy =     -845.72024878  energy(sigma->0) =     -845.71251811


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4616876E-02  (-0.1213722E-03)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6613464 magnetization 

 Broyden mixing:
  rms(total) = 0.38816E-02    rms(broyden)= 0.38755E-02
  rms(prec ) = 0.56998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6976
  4.7053  2.7560  2.4870  1.0823  1.0823  1.0828  1.0828  0.9082  0.9082  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77845.79016675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23746721
  PAW double counting   =     81978.37889324   -81581.71323263
  entropy T*S    EENTRO =         0.01159601
  eigenvalues    EBANDS =     -5264.29498356
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71326965 eV

  energy without entropy =     -845.72486566  energy(sigma->0) =     -845.71713499


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2180393E-02  (-0.4570507E-04)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6598522 magnetization 

 Broyden mixing:
  rms(total) = 0.36710E-02    rms(broyden)= 0.36695E-02
  rms(prec ) = 0.43795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7083
  5.3050  2.8012  2.4814  1.1217  1.1217  1.0649  1.0649  0.8871  0.9586  0.9922
  0.9922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77850.35015894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.24581506
  PAW double counting   =     81987.46598074   -81590.80424702
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5259.74159273
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71545004 eV

  energy without entropy =     -845.72704606  energy(sigma->0) =     -845.71931538


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1090860E-02  (-0.1989893E-04)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6599096 magnetization 

 Broyden mixing:
  rms(total) = 0.24244E-02    rms(broyden)= 0.24227E-02
  rms(prec ) = 0.28982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7305
  5.6819  2.7921  2.4604  1.4106  1.4106  0.9960  0.9960  1.1481  1.0627  1.0627
  0.8726  0.8726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77851.67414869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.24260790
  PAW double counting   =     81975.55323958   -81578.89225817
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5258.41473438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71654090 eV

  energy without entropy =     -845.72813692  energy(sigma->0) =     -845.72040624


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




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



 eigenvalue-minimisations  :  2508
 total energy-change (2. order) :-0.7475140E-03  (-0.2877816E-05)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6601622 magnetization 

 Broyden mixing:
  rms(total) = 0.12834E-02    rms(broyden)= 0.12832E-02
  rms(prec ) = 0.16604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8780
  7.0033  3.1831  2.5503  2.4653  0.9659  0.9659  1.1973  1.1973  1.0525  1.0525
  0.8849  0.9476  0.9476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77852.34667751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23885287
  PAW double counting   =     81964.54984466   -81567.88931976
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5257.73874152
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71728842 eV

  energy without entropy =     -845.72888444  energy(sigma->0) =     -845.72115376


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




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



 eigenvalue-minimisations  :  2589
 total energy-change (2. order) :-0.5760256E-03  (-0.3523333E-05)
 number of electron     560.0000012 magnetization 
 augmentation part       41.6604565 magnetization 

 Broyden mixing:
  rms(total) = 0.74600E-03    rms(broyden)= 0.74549E-03
  rms(prec ) = 0.88611E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8643
  7.1965  3.3560  2.5769  2.4585  1.2867  1.2867  0.9918  0.9918  1.0329  1.0329
  0.8737  0.8737  1.0708  1.0708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77853.04171355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23602857
  PAW double counting   =     81958.32446035   -81561.66483181
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5257.04056087
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71786444 eV

  energy without entropy =     -845.72946046  energy(sigma->0) =     -845.72172978


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.9856091E-04  (-0.3186228E-05)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6602448 magnetization 

 Broyden mixing:
  rms(total) = 0.64200E-03    rms(broyden)= 0.64082E-03
  rms(prec ) = 0.71585E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8167
  7.3945  3.4602  2.7620  2.4683  1.3323  1.3323  0.9882  0.9882  1.1107  1.1107
  0.9470  0.9470  0.9334  0.8622  0.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77853.13445016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23842512
  PAW double counting   =     81959.90129128   -81563.24168166
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5256.95030044
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71796300 eV

  energy without entropy =     -845.72955903  energy(sigma->0) =     -845.72182834


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4194555E-04  (-0.3486786E-06)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6603356 magnetization 

 Broyden mixing:
  rms(total) = 0.58471E-03    rms(broyden)= 0.58466E-03
  rms(prec ) = 0.63050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  7.5457  3.6860  2.8155  2.4543  1.4010  1.4010  1.3385  1.0766  1.0766  0.8570
  0.8800  0.8800  0.9607  0.9607  0.9762  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77853.16481790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23854629
  PAW double counting   =     81959.15820348   -81562.49766877
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5256.92102092
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71800495 eV

  energy without entropy =     -845.72960097  energy(sigma->0) =     -845.72187029


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2487919E-04  (-0.2326713E-06)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6603768 magnetization 

 Broyden mixing:
  rms(total) = 0.27724E-03    rms(broyden)= 0.27710E-03
  rms(prec ) = 0.30604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9044
  7.9949  4.6396  2.8990  2.4848  2.1115  1.3034  1.3034  0.9952  0.9952  0.9670
  0.9670  1.0267  1.0267  0.9747  0.9747  0.8553  0.8553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77853.19041317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23882617
  PAW double counting   =     81960.48954198   -81563.82840988
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5256.89632779
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71802983 eV

  energy without entropy =     -845.72962585  energy(sigma->0) =     -845.72189517


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.9080148E-05  (-0.1533997E-06)
 number of electron     560.0000011 magnetization 
 augmentation part       41.6603768 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45909.73998584
  -Hartree energ DENC   =    -77853.22251768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23924702
  PAW double counting   =     81960.92797078   -81564.26661632
  entropy T*S    EENTRO =         0.01159602
  eigenvalues    EBANDS =     -5256.86487557
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.71803891 eV

  energy without entropy =     -845.72963493  energy(sigma->0) =     -845.72190425


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




 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 -90.2715       2 -90.2793       3 -90.1551       4 -89.9611       5 -90.0294
       6 -90.2152       7 -90.3546       8 -90.1634       9 -90.2259      10 -90.2338
      11 -89.9350      12 -90.3900      13 -90.2032      14 -90.2575      15 -90.4182
      16 -90.2604      17 -91.1328      18 -89.9746      19 -90.3452      20 -90.1864
      21 -90.4287      22 -90.2111      23 -90.1572      24 -90.7046      25 -89.9546
      26 -90.5261      27 -90.1814      28 -91.1714      29 -90.7759      30 -90.6091
      31 -91.0788      32 -75.4552      33 -76.2640      34 -76.1384      35 -75.9552
      36 -76.4690      37 -76.0829      38 -76.1327      39 -75.8003      40 -76.0616
      41 -76.1922      42 -76.0702      43 -75.6899      44 -76.1666      45 -76.2753
      46 -76.1692      47 -76.7164      48 -75.4831      49 -75.9570      50 -76.0926
      51 -76.0672      52 -76.4402      53 -76.1919      54 -76.1467      55 -76.1418
      56 -76.0503      57 -76.2755      58 -76.0507      59 -76.3131      60 -76.1005
      61 -76.0566      62 -76.5461      63 -75.4840      64 -76.4558      65 -76.1211
      66 -76.8830      67 -76.5194      68 -76.3913      69 -76.1052      70 -76.5650
      71 -76.0726      72 -76.3181      73 -76.0561      74 -76.5203      75 -76.2433
      76 -76.6798      77 -76.2617      78 -76.2485      79 -75.5091      80 -76.0715
      81 -76.0797      82 -76.4908      83 -76.5052      84 -76.2055      85 -76.1467
      86 -76.8925      87 -76.0499      88 -76.4964      89 -76.0392      90 -76.4506
      91 -76.1557      92 -76.2941      93 -76.1664      94 -76.1518      95 -76.4273
      96 -76.3725      97 -76.2993      98 -76.2955      99 -76.0122     100 -76.3761
     101 -75.0048     102 -38.9430     103 -40.6820     104 -38.9798     105 -40.6407
     106 -38.9555     107 -40.7262     108 -38.9848     109 -40.7105     110 -40.3379
     111 -40.2950     112 -40.5081     113 -40.1554     114 -40.0510     115 -40.5149
     116 -39.3391     117 -38.9302
 
 
 
 E-fermi :  -1.5810     XC(G=0):  -6.1448     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3623      2.00000
      2     -21.8362      2.00000
      3     -21.7416      2.00000
      4     -21.6644      2.00000
      5     -21.6102      2.00000
      6     -21.5489      2.00000
      7     -21.5170      2.00000
      8     -21.4526      2.00000
      9     -21.4001      2.00000
     10     -21.3956      2.00000
     11     -21.3892      2.00000
     12     -21.3368      2.00000
     13     -21.3084      2.00000
     14     -21.1201      2.00000
     15     -21.1186      2.00000
     16     -21.0730      2.00000
     17     -21.0461      2.00000
     18     -21.0070      2.00000
     19     -20.9871      2.00000
     20     -20.9402      2.00000
     21     -20.9148      2.00000
     22     -20.8727      2.00000
     23     -20.8264      2.00000
     24     -20.7896      2.00000
     25     -20.6942      2.00000
     26     -20.6260      2.00000
     27     -20.5854      2.00000
     28     -20.5230      2.00000
     29     -20.4926      2.00000
     30     -20.4661      2.00000
     31     -20.4059      2.00000
     32     -20.3653      2.00000
     33     -20.3410      2.00000
     34     -20.3182      2.00000
     35     -20.2777      2.00000
     36     -20.2497      2.00000
     37     -20.2262      2.00000
     38     -20.1868      2.00000
     39     -20.1567      2.00000
     40     -20.1369      2.00000
     41     -20.1150      2.00000
     42     -20.0942      2.00000
     43     -20.0638      2.00000
     44     -20.0294      2.00000
     45     -19.9887      2.00000
     46     -19.9676      2.00000
     47     -19.9469      2.00000
     48     -19.9278      2.00000
     49     -19.9225      2.00000
     50     -19.9073      2.00000
     51     -19.8932      2.00000
     52     -19.8790      2.00000
     53     -19.8648      2.00000
     54     -19.8325      2.00000
     55     -19.8120      2.00000
     56     -19.8032      2.00000
     57     -19.7949      2.00000
     58     -19.7752      2.00000
     59     -19.7494      2.00000
     60     -19.7242      2.00000
     61     -19.7047      2.00000
     62     -19.6992      2.00000
     63     -19.6830      2.00000
     64     -19.6645      2.00000
     65     -19.6613      2.00000
     66     -19.6262      2.00000
     67     -19.5898      2.00000
     68     -19.5611      2.00000
     69     -19.5023      2.00000
     70     -19.2930      2.00000
     71     -11.6850      2.00000
     72     -11.2586      2.00000
     73     -11.1446      2.00000
     74     -10.9628      2.00000
     75     -10.9152      2.00000
     76     -10.8805      2.00000
     77     -10.8345      2.00000
     78     -10.7704      2.00000
     79     -10.7621      2.00000
     80     -10.6770      2.00000
     81     -10.4674      2.00000
     82     -10.0513      2.00000
     83     -10.0130      2.00000
     84      -9.9818      2.00000
     85      -9.9321      2.00000
     86      -9.9149      2.00000
     87      -9.9064      2.00000
     88      -9.8408      2.00000
     89      -9.8048      2.00000
     90      -9.6923      2.00000
     91      -9.6533      2.00000
     92      -9.4615      2.00000
     93      -9.1262      2.00000
     94      -9.0186      2.00000
     95      -8.9513      2.00000
     96      -8.8883      2.00000
     97      -8.8458      2.00000
     98      -8.7841      2.00000
     99      -8.7567      2.00000
    100      -8.7154      2.00000
    101      -8.6639      2.00000
    102      -8.6016      2.00000
    103      -8.5828      2.00000
    104      -8.5045      2.00000
    105      -8.4432      2.00000
    106      -8.3917      2.00000
    107      -8.3002      2.00000
    108      -8.2367      2.00000
    109      -8.1475      2.00000
    110      -8.1220      2.00000
    111      -8.0918      2.00000
    112      -8.0675      2.00000
    113      -8.0451      2.00000
    114      -8.0082      2.00000
    115      -7.9789      2.00000
    116      -7.9625      2.00000
    117      -7.9380      2.00000
    118      -7.9140      2.00000
    119      -7.8986      2.00000
    120      -7.8833      2.00000
    121      -7.8576      2.00000
    122      -7.8324      2.00000
    123      -7.7836      2.00000
    124      -7.7652      2.00000
    125      -7.7454      2.00000
    126      -7.7004      2.00000
    127      -7.6720      2.00000
    128      -7.6556      2.00000
    129      -7.5746      2.00000
    130      -7.5705      2.00000
    131      -7.5344      2.00000
    132      -7.4885      2.00000
    133      -7.4627      2.00000
    134      -7.4343      2.00000
    135      -7.4170      2.00000
    136      -7.3588      2.00000
    137      -7.3112      2.00000
    138      -7.2757      2.00000
    139      -7.1126      2.00000
    140      -7.0205      2.00000
    141      -6.8812      2.00000
    142      -6.5474      2.00000
    143      -6.1950      2.00000
    144      -5.9233      2.00000
    145      -5.8524      2.00000
    146      -5.7622      2.00000
    147      -5.7529      2.00000
    148      -5.6811      2.00000
    149      -5.6655      2.00000
    150      -5.6178      2.00000
    151      -5.5775      2.00000
    152      -5.5568      2.00000
    153      -5.5269      2.00000
    154      -5.4759      2.00000
    155      -5.4456      2.00000
    156      -5.4240      2.00000
    157      -5.4185      2.00000
    158      -5.4103      2.00000
    159      -5.3875      2.00000
    160      -5.3502      2.00000
    161      -5.3346      2.00000
    162      -5.3070      2.00000
    163      -5.2939      2.00000
    164      -5.2495      2.00000
    165      -5.2274      2.00000
    166      -5.2007      2.00000
    167      -5.1650      2.00000
    168      -5.0992      2.00000
    169      -5.0594      2.00000
    170      -5.0560      2.00000
    171      -5.0135      2.00000
    172      -5.0059      2.00000
    173      -4.9864      2.00000
    174      -4.9640      2.00000
    175      -4.9347      2.00000
    176      -4.9177      2.00000
    177      -4.8806      2.00000
    178      -4.8611      2.00000
    179      -4.8334      2.00000
    180      -4.8206      2.00000
    181      -4.8050      2.00000
    182      -4.7730      2.00000
    183      -4.7705      2.00000
    184      -4.7197      2.00000
    185      -4.7097      2.00000
    186      -4.6832      2.00000
    187      -4.6730      2.00000
    188      -4.6653      2.00000
    189      -4.6361      2.00000
    190      -4.6088      2.00000
    191      -4.5907      2.00000
    192      -4.5532      2.00000
    193      -4.5407      2.00000
    194      -4.5165      2.00000
    195      -4.5096      2.00000
    196      -4.5003      2.00000
    197      -4.4693      2.00000
    198      -4.4247      2.00000
    199      -4.4034      2.00000
    200      -4.3720      2.00000
    201      -4.3673      2.00000
    202      -4.3484      2.00000
    203      -4.3183      2.00000
    204      -4.2915      2.00000
    205      -4.2764      2.00000
    206      -4.2508      2.00000
    207      -4.2432      2.00000
    208      -4.1955      2.00000
    209      -4.1847      2.00000
    210      -4.1743      2.00000
    211      -4.1372      2.00000
    212      -4.1027      2.00000
    213      -4.0958      2.00000
    214      -4.0520      2.00000
    215      -4.0261      2.00000
    216      -3.9949      2.00000
    217      -3.9631      2.00000
    218      -3.9608      2.00000
    219      -3.9108      2.00000
    220      -3.8907      2.00000
    221      -3.8870      2.00000
    222      -3.8571      2.00000
    223      -3.8466      2.00000
    224      -3.7989      2.00000
    225      -3.7842      2.00000
    226      -3.7720      2.00000
    227      -3.7479      2.00000
    228      -3.7338      2.00000
    229      -3.7234      2.00000
    230      -3.7027      2.00000
    231      -3.6863      2.00000
    232      -3.6712      2.00000
    233      -3.6201      2.00000
    234      -3.6098      2.00000
    235      -3.5753      2.00000
    236      -3.5427      2.00000
    237      -3.5327      2.00000
    238      -3.5146      2.00000
    239      -3.4934      2.00000
    240      -3.4848      2.00000
    241      -3.4653      2.00000
    242      -3.4418      2.00000
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    244      -3.3633      2.00000
    245      -3.3386      2.00000
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    249      -3.2627      2.00000
    250      -3.2360      2.00000
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    252      -3.2056      2.00000
    253      -3.1852      2.00000
    254      -3.1471      2.00000
    255      -3.1278      2.00000
    256      -3.1181      2.00000
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    262      -3.0039      2.00000
    263      -2.9852      2.00000
    264      -2.9680      2.00000
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    266      -2.9464      2.00000
    267      -2.8783      2.00000
    268      -2.8458      2.00000
    269      -2.8220      2.00000
    270      -2.7849      2.00000
    271      -2.7746      2.00000
    272      -2.7194      2.00000
    273      -2.6767      2.00000
    274      -2.6438      2.00000
    275      -2.5724      2.00000
    276      -2.5416      2.00000
    277      -2.5081      2.00000
    278      -2.4340      2.00000
    279      -2.4230      2.00000
    280      -1.7495      2.00042
    281       2.3891     -0.00000
    282       3.0946     -0.00000
    283       3.2220     -0.00000
    284       3.7037     -0.00000
    285       4.3612      0.00000
    286       4.4366      0.00000
    287       4.4630      0.00000
    288       4.4814      0.00000
    289       4.5614      0.00000
    290       4.6552      0.00000
    291       4.8176      0.00000
    292       4.9081      0.00000
    293       5.1534      0.00000
    294       5.1940      0.00000
    295       5.2399      0.00000
    296       5.2971      0.00000
    297       5.3523      0.00000
    298       5.3745      0.00000
    299       5.4223      0.00000
    300       5.4634      0.00000
    301       5.5744      0.00000
    302       5.6542      0.00000
    303       5.6842      0.00000
    304       5.7413      0.00000
    305       5.7699      0.00000
    306       5.8431      0.00000
    307       5.9306      0.00000
    308       6.0114      0.00000
    309       6.0350      0.00000
    310       6.0972      0.00000
    311       6.1974      0.00000
    312       6.2335      0.00000
    313       6.2434      0.00000
    314       6.2512      0.00000
    315       6.2922      0.00000
    316       6.3275      0.00000
    317       6.3673      0.00000
    318       6.3914      0.00000
    319       6.4114      0.00000
    320       6.4350      0.00000
    321       6.5474      0.00000
    322       6.5544      0.00000
    323       6.5906      0.00000
    324       6.6292      0.00000
    325       6.6507      0.00000
    326       6.6703      0.00000
    327       6.7013      0.00000
    328       6.7425      0.00000
    329       6.7853      0.00000
    330       6.8066      0.00000
    331       6.8217      0.00000
    332       6.8343      0.00000
    333       6.8705      0.00000
    334       6.8917      0.00000
    335       6.9220      0.00000
    336       6.9448      0.00000
    337       6.9751      0.00000
    338       7.0120      0.00000
    339       7.0667      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3466      2.00000
      2     -21.8311      2.00000
      3     -21.7557      2.00000
      4     -21.6615      2.00000
      5     -21.6177      2.00000
      6     -21.5489      2.00000
      7     -21.5356      2.00000
      8     -21.4627      2.00000
      9     -21.3915      2.00000
     10     -21.3443      2.00000
     11     -21.3042      2.00000
     12     -21.2941      2.00000
     13     -21.2832      2.00000
     14     -21.2669      2.00000
     15     -21.2285      2.00000
     16     -21.2125      2.00000
     17     -21.1463      2.00000
     18     -21.0792      2.00000
     19     -20.9113      2.00000
     20     -20.8559      2.00000
     21     -20.8323      2.00000
     22     -20.7996      2.00000
     23     -20.7913      2.00000
     24     -20.7226      2.00000
     25     -20.6513      2.00000
     26     -20.6186      2.00000
     27     -20.5867      2.00000
     28     -20.5742      2.00000
     29     -20.5344      2.00000
     30     -20.4581      2.00000
     31     -20.3886      2.00000
     32     -20.3541      2.00000
     33     -20.3112      2.00000
     34     -20.2773      2.00000
     35     -20.2708      2.00000
     36     -20.2436      2.00000
     37     -20.2085      2.00000
     38     -20.2018      2.00000
     39     -20.1826      2.00000
     40     -20.1274      2.00000
     41     -20.1081      2.00000
     42     -20.0713      2.00000
     43     -20.0312      2.00000
     44     -20.0116      2.00000
     45     -20.0021      2.00000
     46     -19.9755      2.00000
     47     -19.9544      2.00000
     48     -19.9484      2.00000
     49     -19.9448      2.00000
     50     -19.9067      2.00000
     51     -19.8930      2.00000
     52     -19.8808      2.00000
     53     -19.8657      2.00000
     54     -19.8534      2.00000
     55     -19.8249      2.00000
     56     -19.8058      2.00000
     57     -19.7914      2.00000
     58     -19.7680      2.00000
     59     -19.7560      2.00000
     60     -19.7432      2.00000
     61     -19.7307      2.00000
     62     -19.7185      2.00000
     63     -19.7006      2.00000
     64     -19.6774      2.00000
     65     -19.6591      2.00000
     66     -19.6262      2.00000
     67     -19.5802      2.00000
     68     -19.5599      2.00000
     69     -19.5028      2.00000
     70     -19.2946      2.00000
     71     -11.4690      2.00000
     72     -11.3476      2.00000
     73     -11.1830      2.00000
     74     -11.0613      2.00000
     75     -10.9490      2.00000
     76     -10.8986      2.00000
     77     -10.6737      2.00000
     78     -10.6195      2.00000
     79     -10.5870      2.00000
     80     -10.5385      2.00000
     81     -10.5153      2.00000
     82     -10.4922      2.00000
     83     -10.4304      2.00000
     84     -10.3143      2.00000
     85      -9.9809      2.00000
     86      -9.9257      2.00000
     87      -9.8599      2.00000
     88      -9.7489      2.00000
     89      -9.5550      2.00000
     90      -9.2504      2.00000
     91      -9.2322      2.00000
     92      -9.1996      2.00000
     93      -9.1829      2.00000
     94      -9.1489      2.00000
     95      -9.1440      2.00000
     96      -9.0855      2.00000
     97      -9.0391      2.00000
     98      -8.8955      2.00000
     99      -8.7713      2.00000
    100      -8.7419      2.00000
    101      -8.6546      2.00000
    102      -8.6412      2.00000
    103      -8.5479      2.00000
    104      -8.5076      2.00000
    105      -8.4672      2.00000
    106      -8.3766      2.00000
    107      -8.3255      2.00000
    108      -8.2076      2.00000
    109      -8.1510      2.00000
    110      -8.0984      2.00000
    111      -8.0768      2.00000
    112      -8.0431      2.00000
    113      -8.0361      2.00000
    114      -8.0167      2.00000
    115      -7.9691      2.00000
    116      -7.9367      2.00000
    117      -7.9217      2.00000
    118      -7.9029      2.00000
    119      -7.8850      2.00000
    120      -7.8711      2.00000
    121      -7.8445      2.00000
    122      -7.8010      2.00000
    123      -7.7454      2.00000
    124      -7.7368      2.00000
    125      -7.7228      2.00000
    126      -7.6943      2.00000
    127      -7.6775      2.00000
    128      -7.6664      2.00000
    129      -7.6366      2.00000
    130      -7.5668      2.00000
    131      -7.5444      2.00000
    132      -7.4920      2.00000
    133      -7.4769      2.00000
    134      -7.4430      2.00000
    135      -7.4186      2.00000
    136      -7.3894      2.00000
    137      -7.3669      2.00000
    138      -7.3321      2.00000
    139      -7.0959      2.00000
    140      -6.9862      2.00000
    141      -6.8574      2.00000
    142      -6.5930      2.00000
    143      -6.1208      2.00000
    144      -5.9517      2.00000
    145      -5.8536      2.00000
    146      -5.7513      2.00000
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    148      -5.7201      2.00000
    149      -5.7014      2.00000
    150      -5.6160      2.00000
    151      -5.5904      2.00000
    152      -5.5645      2.00000
    153      -5.5329      2.00000
    154      -5.4822      2.00000
    155      -5.4676      2.00000
    156      -5.3954      2.00000
    157      -5.3547      2.00000
    158      -5.3489      2.00000
    159      -5.3297      2.00000
    160      -5.3163      2.00000
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    162      -5.2670      2.00000
    163      -5.2372      2.00000
    164      -5.2129      2.00000
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    167      -5.1549      2.00000
    168      -5.1376      2.00000
    169      -5.1024      2.00000
    170      -5.0956      2.00000
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    172      -5.0380      2.00000
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    174      -4.9834      2.00000
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    177      -4.9388      2.00000
    178      -4.9049      2.00000
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    180      -4.8413      2.00000
    181      -4.8065      2.00000
    182      -4.7874      2.00000
    183      -4.7417      2.00000
    184      -4.7243      2.00000
    185      -4.7100      2.00000
    186      -4.6679      2.00000
    187      -4.6551      2.00000
    188      -4.6401      2.00000
    189      -4.6203      2.00000
    190      -4.5756      2.00000
    191      -4.5646      2.00000
    192      -4.5634      2.00000
    193      -4.5179      2.00000
    194      -4.4988      2.00000
    195      -4.4893      2.00000
    196      -4.4582      2.00000
    197      -4.4320      2.00000
    198      -4.4028      2.00000
    199      -4.3879      2.00000
    200      -4.3746      2.00000
    201      -4.3452      2.00000
    202      -4.3307      2.00000
    203      -4.3138      2.00000
    204      -4.2640      2.00000
    205      -4.2513      2.00000
    206      -4.2266      2.00000
    207      -4.2105      2.00000
    208      -4.1973      2.00000
    209      -4.1919      2.00000
    210      -4.1510      2.00000
    211      -4.1190      2.00000
    212      -4.0897      2.00000
    213      -4.0852      2.00000
    214      -4.0669      2.00000
    215      -4.0365      2.00000
    216      -4.0124      2.00000
    217      -4.0104      2.00000
    218      -3.9768      2.00000
    219      -3.9363      2.00000
    220      -3.9216      2.00000
    221      -3.8960      2.00000
    222      -3.8545      2.00000
    223      -3.8471      2.00000
    224      -3.8300      2.00000
    225      -3.8279      2.00000
    226      -3.7906      2.00000
    227      -3.7684      2.00000
    228      -3.7369      2.00000
    229      -3.7262      2.00000
    230      -3.7200      2.00000
    231      -3.6941      2.00000
    232      -3.6588      2.00000
    233      -3.6451      2.00000
    234      -3.6339      2.00000
    235      -3.6090      2.00000
    236      -3.5983      2.00000
    237      -3.5539      2.00000
    238      -3.5524      2.00000
    239      -3.5276      2.00000
    240      -3.4900      2.00000
    241      -3.4765      2.00000
    242      -3.3998      2.00000
    243      -3.3651      2.00000
    244      -3.3332      2.00000
    245      -3.3206      2.00000
    246      -3.3032      2.00000
    247      -3.3018      2.00000
    248      -3.2861      2.00000
    249      -3.2720      2.00000
    250      -3.2566      2.00000
    251      -3.2034      2.00000
    252      -3.1693      2.00000
    253      -3.1598      2.00000
    254      -3.1386      2.00000
    255      -3.1154      2.00000
    256      -3.1133      2.00000
    257      -3.0867      2.00000
    258      -3.0713      2.00000
    259      -3.0652      2.00000
    260      -3.0413      2.00000
    261      -3.0094      2.00000
    262      -2.9840      2.00000
    263      -2.9745      2.00000
    264      -2.9666      2.00000
    265      -2.9600      2.00000
    266      -2.9237      2.00000
    267      -2.8894      2.00000
    268      -2.8622      2.00000
    269      -2.8426      2.00000
    270      -2.7943      2.00000
    271      -2.7628      2.00000
    272      -2.7363      2.00000
    273      -2.6420      2.00000
    274      -2.6413      2.00000
    275      -2.5903      2.00000
    276      -2.5609      2.00000
    277      -2.5251      2.00000
    278      -2.4759      2.00000
    279      -2.4253      2.00000
    280      -1.7488      1.99882
    281       2.6513     -0.00000
    282       3.0996     -0.00000
    283       3.5972     -0.00000
    284       3.6511     -0.00000
    285       3.9119      0.00000
    286       4.1265      0.00000
    287       4.2608      0.00000
    288       4.5960      0.00000
    289       4.7125      0.00000
    290       4.7332      0.00000
    291       4.7811      0.00000
    292       4.7950      0.00000
    293       4.9208      0.00000
    294       5.0578      0.00000
    295       5.1335      0.00000
    296       5.1785      0.00000
    297       5.3510      0.00000
    298       5.4090      0.00000
    299       5.5577      0.00000
    300       5.6241      0.00000
    301       5.6660      0.00000
    302       5.6903      0.00000
    303       5.7425      0.00000
    304       5.7785      0.00000
    305       5.8269      0.00000
    306       5.9253      0.00000
    307       5.9368      0.00000
    308       6.0053      0.00000
    309       6.0418      0.00000
    310       6.1306      0.00000
    311       6.1403      0.00000
    312       6.1810      0.00000
    313       6.2067      0.00000
    314       6.2916      0.00000
    315       6.3410      0.00000
    316       6.3693      0.00000
    317       6.3902      0.00000
    318       6.4308      0.00000
    319       6.4646      0.00000
    320       6.5174      0.00000
    321       6.5572      0.00000
    322       6.5707      0.00000
    323       6.6023      0.00000
    324       6.6201      0.00000
    325       6.6874      0.00000
    326       6.7227      0.00000
    327       6.7539      0.00000
    328       6.7678      0.00000
    329       6.7883      0.00000
    330       6.8058      0.00000
    331       6.8319      0.00000
    332       6.8623      0.00000
    333       6.8732      0.00000
    334       6.8950      0.00000
    335       6.9142      0.00000
    336       6.9540      0.00000
    337       6.9659      0.00000
    338       6.9858      0.00000
    339       7.0369      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3492      2.00000
      2     -21.8157      2.00000
      3     -21.7326      2.00000
      4     -21.6790      2.00000
      5     -21.6601      2.00000
      6     -21.5484      2.00000
      7     -21.5230      2.00000
      8     -21.4386      2.00000
      9     -21.3735      2.00000
     10     -21.3453      2.00000
     11     -21.3252      2.00000
     12     -21.2750      2.00000
     13     -21.2727      2.00000
     14     -21.2483      2.00000
     15     -21.2411      2.00000
     16     -21.2195      2.00000
     17     -21.2176      2.00000
     18     -21.0125      2.00000
     19     -20.9324      2.00000
     20     -20.9200      2.00000
     21     -20.8490      2.00000
     22     -20.7739      2.00000
     23     -20.7547      2.00000
     24     -20.7013      2.00000
     25     -20.6566      2.00000
     26     -20.6247      2.00000
     27     -20.5729      2.00000
     28     -20.5571      2.00000
     29     -20.5283      2.00000
     30     -20.5115      2.00000
     31     -20.4333      2.00000
     32     -20.3592      2.00000
     33     -20.3182      2.00000
     34     -20.2807      2.00000
     35     -20.2426      2.00000
     36     -20.2363      2.00000
     37     -20.2217      2.00000
     38     -20.1961      2.00000
     39     -20.1868      2.00000
     40     -20.1145      2.00000
     41     -20.0988      2.00000
     42     -20.0814      2.00000
     43     -20.0288      2.00000
     44     -20.0078      2.00000
     45     -19.9889      2.00000
     46     -19.9678      2.00000
     47     -19.9611      2.00000
     48     -19.9217      2.00000
     49     -19.9133      2.00000
     50     -19.9049      2.00000
     51     -19.8766      2.00000
     52     -19.8702      2.00000
     53     -19.8557      2.00000
     54     -19.8472      2.00000
     55     -19.8289      2.00000
     56     -19.8126      2.00000
     57     -19.7870      2.00000
     58     -19.7793      2.00000
     59     -19.7660      2.00000
     60     -19.7479      2.00000
     61     -19.7327      2.00000
     62     -19.7029      2.00000
     63     -19.6880      2.00000
     64     -19.6683      2.00000
     65     -19.6586      2.00000
     66     -19.6384      2.00000
     67     -19.6315      2.00000
     68     -19.6039      2.00000
     69     -19.4870      2.00000
     70     -19.2932      2.00000
     71     -11.5008      2.00000
     72     -11.4072      2.00000
     73     -11.1987      2.00000
     74     -11.0299      2.00000
     75     -10.8912      2.00000
     76     -10.8157      2.00000
     77     -10.6961      2.00000
     78     -10.6237      2.00000
     79     -10.5685      2.00000
     80     -10.5055      2.00000
     81     -10.4928      2.00000
     82     -10.4807      2.00000
     83     -10.4415      2.00000
     84     -10.3977      2.00000
     85      -9.9545      2.00000
     86      -9.9274      2.00000
     87      -9.9038      2.00000
     88      -9.8339      2.00000
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    337       7.0022      0.00000
    338       7.0253      0.00000
    339       7.0720      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
 19.206  26.801  -0.002  -0.001  -0.001  -0.004  -0.001  -0.002
 26.801  37.404  -0.003  -0.001  -0.002  -0.005  -0.002  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.987  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.987  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.987
 -0.004  -0.005   7.987  -0.000   0.000  14.906  -0.001   0.000
 -0.001  -0.002  -0.000   7.987  -0.000  -0.001  14.905  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.905
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.199   0.013   0.077  -0.081  -0.007  -0.034
 -7.078   3.882  -0.118  -0.008  -0.043   0.047   0.004   0.020
  0.199  -0.118   5.980   0.060  -0.120  -1.969  -0.016   0.046
  0.013  -0.008   0.060   6.441   0.021  -0.016  -2.147  -0.009
  0.077  -0.043  -0.120   0.021   5.978   0.046  -0.009  -1.965
 -0.081   0.047  -1.969  -0.016   0.046   0.668   0.005  -0.018
 -0.007   0.004  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   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   57483.98532 57457.82496-69032.25881   -43.80639   364.76953  -132.31031
  Hartree 67459.93982 67170.91626-56777.55465    14.40854   415.93189   -89.01051
  E(xc)   -2610.15040 -2608.71245 -2609.99671     0.66188    -0.14030    -0.34148
  Local  ************************117908.38509    41.43737  -801.88563   190.12938
  n-local  -801.57110  -795.33138  -783.61784   -10.41211    -5.41242     0.99676
  augment   335.46374   331.89603   329.88791     0.59085     1.95759     1.71538
  Kinetic 10528.90595 10473.59564 10437.79595     7.77635    29.18187    23.13861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.0367466    -25.9293754    -43.7618644     10.6564925      4.4025207     -5.6821570
  in kB      -16.5920241    -18.6754157    -31.5191168      7.6752496      3.1708787     -4.0925261
  external PRESSURE =     -22.2621856 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
 -----------------------------------------------------------------------------------------------
   0.457E+01 0.108E+02 0.735E+02   -.412E+01 -.100E+02 -.733E+02   -.445E+00 -.724E+00 -.561E-01   0.420E-05 -.511E-04 -.257E-03
   0.231E+01 0.775E+01 0.231E+03   -.246E+01 -.754E+01 -.231E+03   0.836E-01 -.259E+00 -.330E+00   -.538E-04 -.804E-04 0.155E-03
   0.432E+02 0.555E+02 -.454E+03   -.429E+02 -.566E+02 0.455E+03   -.168E+00 0.103E+01 -.218E+00   0.512E-04 -.211E-03 0.237E-03
   0.234E+01 -.913E+01 0.508E+03   -.267E+01 0.118E+02 -.509E+03   0.321E+00 -.271E+01 0.145E+01   0.141E-03 -.784E-04 0.292E-03
   0.172E+02 -.606E+00 -.761E+02   -.144E+02 0.180E+01 0.768E+02   -.288E+01 -.715E+00 -.125E+01   -.130E-03 -.107E-03 -.452E-03
   0.816E+01 0.273E+00 0.375E+03   -.798E+01 -.977E-01 -.375E+03   -.195E+00 -.159E+00 0.275E+00   -.105E-03 -.276E-04 0.390E-03
   -.887E+01 0.415E+01 -.215E+03   0.243E+01 -.166E+01 0.217E+03   0.645E+01 -.256E+01 -.109E+01   0.107E-03 -.275E-03 -.191E-03
   -.347E+00 0.337E-01 0.743E+02   0.231E+00 -.250E+00 -.741E+02   0.122E-01 -.961E-02 0.622E-02   0.156E-04 0.391E-04 -.220E-03
   -.317E+00 0.565E+01 0.227E+03   0.201E+00 -.530E+01 -.227E+03   0.957E-01 -.353E+00 -.275E+00   -.190E-04 -.116E-04 0.211E-03
   0.159E+02 -.716E+02 -.472E+03   -.188E+02 0.695E+02 0.468E+03   0.326E+01 0.198E+01 0.391E+01   0.100E-03 0.356E-03 0.929E-03
   0.314E+01 -.145E+02 0.509E+03   -.337E+01 0.171E+02 -.511E+03   0.230E+00 -.262E+01 0.159E+01   0.155E-03 0.214E-03 0.175E-03
   0.999E+01 0.411E+01 -.102E+03   -.941E+01 -.439E+01 0.102E+03   -.257E+00 0.157E+00 0.704E+00   -.192E-03 0.235E-04 -.142E-03
   0.663E+01 -.217E+01 0.373E+03   -.657E+01 0.217E+01 -.374E+03   -.748E-01 -.235E-01 0.358E+00   -.122E-03 0.151E-03 0.337E-03
   0.185E+01 0.205E+02 -.271E+03   -.124E+01 -.194E+02 0.272E+03   -.561E+00 -.112E+01 -.143E+01   -.609E-04 0.180E-03 0.749E-05
   -.377E+01 -.177E+01 0.812E+02   0.382E+01 0.129E+01 -.816E+02   -.414E-01 0.425E+00 0.235E+00   0.767E-04 -.480E-04 -.104E-03
   -.648E+01 0.633E+01 0.227E+03   0.648E+01 -.604E+01 -.227E+03   0.790E-01 -.315E+00 0.227E+00   0.228E-04 -.472E-04 0.187E-03
   -.460E+02 0.854E+02 -.492E+03   0.430E+02 -.818E+02 0.489E+03   0.291E+01 -.357E+01 0.250E+01   -.526E-04 -.131E-03 0.318E-03
   -.588E+01 -.434E+01 0.511E+03   0.549E+01 0.713E+01 -.513E+03   0.430E+00 -.281E+01 0.155E+01   0.457E-04 -.124E-03 0.447E-03
   0.170E+01 -.165E+02 -.645E+02   -.240E+01 0.177E+02 0.642E+02   0.357E+00 -.365E+00 0.682E-01   0.950E-04 -.221E-03 -.421E-03
   -.126E+01 0.697E+00 0.381E+03   0.130E+01 -.676E+00 -.380E+03   -.183E-01 0.329E-01 -.349E+00   -.433E-04 -.127E-04 0.429E-03
   -.108E+02 -.227E+02 -.227E+03   0.135E+02 0.225E+02 0.225E+03   -.256E+01 0.231E+00 0.154E+01   -.107E-04 -.130E-03 -.112E-03
   -.267E+01 -.843E+01 0.746E+02   0.249E+01 0.744E+01 -.742E+02   0.121E+00 0.912E+00 -.227E+00   0.942E-04 0.129E-03 -.286E-03
   -.136E-01 0.453E+01 0.232E+03   0.379E+00 -.431E+01 -.232E+03   -.310E+00 -.196E+00 0.233E+00   -.383E-04 0.325E-04 0.197E-03
   -.348E+02 -.736E+02 -.474E+03   0.307E+02 0.752E+02 0.478E+03   0.420E+01 -.137E+01 -.372E+01   0.961E-04 0.168E-03 0.648E-03
   -.663E+01 -.678E+01 0.512E+03   0.610E+01 0.957E+01 -.513E+03   0.567E+00 -.279E+01 0.158E+01   0.403E-04 0.163E-03 0.341E-03
   -.309E+01 0.405E+01 -.103E+03   0.206E+01 -.551E+01 0.101E+03   0.132E+01 0.830E+00 0.229E+01   0.128E-03 0.109E-03 -.294E-03
   -.265E+01 -.642E+01 0.385E+03   0.244E+01 0.606E+01 -.385E+03   0.216E+00 0.365E+00 -.875E-01   -.646E-04 0.146E-03 0.450E-03
   -.246E+02 0.163E+02 -.280E+03   0.220E+02 -.169E+02 0.279E+03   0.269E+01 0.615E+00 0.933E+00   0.432E-04 0.116E-03 -.116E-03
   -.255E+02 0.224E+02 -.552E+03   0.292E+02 -.221E+02 0.550E+03   -.367E+01 -.279E+00 0.244E+01   -.141E-03 0.468E-04 0.690E-03
   -.797E+01 0.704E+02 -.574E+03   0.486E+01 -.688E+02 0.570E+03   0.298E+01 -.176E+01 0.314E+01   0.130E-03 -.268E-03 0.451E-03
   0.445E+02 -.430E+02 -.589E+03   -.371E+02 0.397E+02 0.582E+03   -.742E+01 0.275E+01 0.553E+01   -.172E-03 0.324E-03 0.106E-02
   0.765E+02 -.482E+02 0.902E+03   -.964E+02 0.413E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.834E-04 -.188E-03 0.620E-04
   0.517E+02 -.254E+02 -.115E+03   -.620E+02 0.375E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.246E-03 -.196E-03 -.385E-03
   0.108E+03 0.535E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.173E+01 -.299E+00   -.439E-04 -.118E-03 0.456E-03
   0.837E+02 0.972E+02 -.343E+03   -.919E+02 -.107E+03 0.324E+03   0.819E+01 0.101E+02 0.190E+02   -.995E-04 -.544E-03 0.153E-03
   -.379E+02 0.794E+02 0.863E+03   0.314E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   0.742E-04 -.336E-03 -.393E-04
   -.625E+02 -.290E+02 0.695E+02   0.809E+02 0.386E+02 -.785E+02   -.184E+02 -.973E+01 0.888E+01   -.108E-03 -.178E-03 -.599E-03
   -.857E+02 0.653E+01 0.447E+03   0.107E+03 -.910E+01 -.447E+03   -.211E+02 0.249E+01 -.110E+00   -.198E-04 -.815E-04 0.539E-03
   0.260E+02 -.247E+02 -.623E+03   -.185E+02 0.112E+02 0.638E+03   -.742E+01 0.132E+02 -.158E+02   0.345E-04 0.208E-03 0.663E-03
   0.167E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.432E+01   -.965E-04 -.861E-04 0.717E-03
   0.637E+02 -.791E+01 -.937E+02   -.778E+02 0.469E+01 0.782E+02   0.135E+02 0.256E+01 0.168E+02   0.210E-03 -.168E-03 -.749E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.447E+01   -.107E-03 -.458E-04 0.658E-03
   0.468E+02 -.855E+02 -.326E+03   -.522E+02 0.103E+03 0.343E+03   0.539E+01 -.171E+02 -.164E+02   -.239E-03 -.150E-03 -.435E-03
   -.215E+02 0.975E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.904E+01   -.143E-05 -.113E-03 -.185E-03
   0.788E+02 0.884E+02 -.862E+03   -.819E+02 -.721E+02 0.894E+03   0.303E+01 -.163E+02 -.311E+02   0.774E-04 -.400E-03 0.522E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.586E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.497E-04 -.185E-03 -.154E-04
   -.573E+02 0.111E+03 -.945E+03   0.611E+02 -.119E+03 0.967E+03   -.383E+01 0.721E+01 -.223E+02   -.426E-06 0.606E-04 0.689E-03
   0.898E+02 -.468E+02 0.892E+03   -.116E+03 0.423E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.230E-03 -.222E-03 0.498E-03
   0.725E+02 -.453E+02 -.691E+02   -.879E+02 0.545E+02 0.785E+02   0.151E+02 -.898E+01 -.980E+01   -.174E-03 0.181E-03 -.537E-03
   0.103E+03 -.245E+00 0.455E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.152E+01 -.480E+00   0.480E-05 0.117E-03 0.485E-03
   -.668E+02 -.103E+02 -.437E+03   0.822E+02 -.311E+01 0.423E+03   -.151E+02 0.135E+02 0.134E+02   0.186E-04 0.617E-03 0.397E-03
   -.459E+02 0.852E+02 0.860E+03   0.400E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.130E-03 0.370E-03 -.156E-03
   -.518E+02 -.407E+02 0.585E+02   0.663E+02 0.513E+02 -.694E+02   -.145E+02 -.105E+02 0.110E+02   -.189E-03 0.213E-03 -.305E-03
   -.892E+02 0.387E+01 0.447E+03   0.111E+03 -.560E+01 -.446E+03   -.219E+02 0.169E+01 -.241E+00   -.378E-04 0.491E-04 0.524E-03
   -.671E+02 0.787E+02 -.701E+03   0.875E+02 -.868E+02 0.718E+03   -.204E+02 0.807E+01 -.171E+02   0.939E-06 -.122E-03 0.572E-03
   0.996E+01 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.243E+01   -.103E-03 0.258E-03 0.666E-03
   0.469E+02 0.304E+02 -.145E+03   -.583E+02 -.342E+02 0.128E+03   0.116E+02 0.381E+01 0.170E+02   0.157E-03 0.159E-03 -.292E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.162E+01 -.211E+02 -.381E+01   -.151E-03 0.220E-03 0.525E-03
   0.573E+02 0.102E+02 -.405E+03   -.689E+02 -.764E+01 0.422E+03   0.117E+02 -.264E+01 -.172E+02   -.211E-03 0.171E-03 -.109E-03
   -.356E+02 0.766E+02 0.131E+03   0.450E+02 -.958E+02 -.117E+03   -.935E+01 0.192E+02 -.132E+02   0.397E-04 0.429E-04 -.225E-03
   -.412E+02 -.394E+02 0.345E+03   0.521E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.333E-04 0.535E-04 0.116E-03
   -.104E+03 -.666E+02 -.939E+03   0.115E+03 0.741E+02 0.963E+03   -.113E+02 -.741E+01 -.236E+02   0.610E-04 0.182E-03 0.127E-02
   0.685E+02 -.479E+02 0.909E+03   -.899E+02 0.412E+02 -.933E+03   0.214E+02 0.665E+01 0.248E+02   0.220E-05 -.156E-03 0.232E-03
   0.537E+02 -.178E+02 -.118E+03   -.668E+02 0.315E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.244E-03 -.181E-03 -.450E-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   0.112E-03 -.113E-03 0.639E-03
   -.187E+02 0.110E+03 -.348E+03   0.837E+01 -.125E+03 0.329E+03   0.104E+02 0.146E+02 0.187E+02   0.213E-03 -.405E-03 -.426E-04
   -.577E+02 0.823E+02 0.856E+03   0.544E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.268E-03 -.318E-03 0.129E-03
   -.783E+02 -.456E+02 0.117E+03   0.963E+02 0.570E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.145E-03 -.152E-03 -.556E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   0.769E-05 -.869E-04 0.367E-03
   -.741E+02 -.105E+03 -.494E+03   0.836E+02 0.129E+03 0.488E+03   -.948E+01 -.238E+02 0.601E+01   -.191E-03 -.159E-03 0.481E-03
   0.408E-01 0.701E+02 0.696E+03   0.384E+00 -.869E+02 -.700E+03   -.368E+00 0.168E+02 0.362E+01   0.114E-03 -.123E-03 0.661E-03
   0.751E+01 0.619E+02 -.128E+03   -.116E+02 -.779E+02 0.114E+03   0.516E+01 0.156E+02 0.122E+02   -.267E-03 -.294E-03 -.268E-03
   0.547E+01 -.823E+02 0.642E+03   -.828E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.493E+01   0.515E-04 -.115E-03 0.792E-03
   -.793E+01 -.145E+03 -.320E+03   0.503E+00 0.166E+03 0.334E+03   0.748E+01 -.212E+02 -.140E+02   0.302E-03 -.475E-04 -.321E-03
   -.311E+02 0.590E+02 0.147E+03   0.363E+02 -.742E+02 -.135E+03   -.526E+01 0.152E+02 -.118E+02   -.152E-04 -.428E-04 -.474E-04
   0.165E+02 0.208E+03 -.903E+03   -.232E+02 -.232E+03 0.918E+03   0.657E+01 0.245E+02 -.147E+02   -.270E-04 -.554E-03 0.822E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.900E+01   0.810E-04 -.140E-03 0.368E-04
   0.736E+02 0.117E+03 -.998E+03   -.864E+02 -.119E+03 0.103E+04   0.130E+02 0.245E+01 -.295E+02   0.140E-03 -.472E-03 0.113E-02
   0.705E+02 -.469E+02 0.904E+03   -.927E+02 0.410E+02 -.928E+03   0.222E+02 0.589E+01 0.239E+02   -.664E-04 -.291E-03 0.629E-03
   0.463E+02 -.589E+02 -.111E+03   -.575E+02 0.711E+02 0.126E+03   0.110E+02 -.121E+02 -.154E+02   0.291E-03 0.162E-03 -.709E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.572E-04 0.688E-04 0.697E-03
   -.204E+02 0.533E+01 -.493E+03   0.223E+02 -.205E+02 0.482E+03   -.186E+01 0.151E+02 0.106E+02   -.914E-04 0.488E-03 0.541E-03
   -.553E+02 0.821E+02 0.856E+03   0.509E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.179E-03 0.377E-03 0.162E-03
   -.600E+02 -.360E+02 0.807E+02   0.751E+02 0.481E+02 -.937E+02   -.151E+02 -.119E+02 0.129E+02   0.639E-04 0.183E-03 -.238E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.133E+02   0.477E-04 0.128E-03 0.398E-03
   -.108E+03 0.589E+02 -.648E+03   0.127E+03 -.670E+02 0.656E+03   -.185E+02 0.810E+01 -.776E+01   -.918E-04 -.205E-03 0.218E-03
   0.454E+01 0.491E+02 0.701E+03   -.461E+01 -.641E+02 -.705E+03   0.127E+00 0.150E+02 0.384E+01   0.129E-03 0.367E-03 0.550E-03
   0.443E+02 0.638E+02 -.179E+03   -.578E+02 -.779E+02 0.164E+03   0.127E+02 0.144E+02 0.172E+02   -.974E-04 0.249E-03 -.356E-03
   0.114E+01 -.922E+02 0.655E+03   -.331E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.393E+01   0.810E-04 0.202E-03 0.634E-03
   0.264E+02 0.173E+02 -.389E+03   -.368E+02 -.108E+02 0.402E+03   0.104E+02 -.645E+01 -.126E+02   0.207E-03 0.519E-04 -.128E-03
   -.361E+02 0.228E+02 0.127E+03   0.458E+02 -.302E+02 -.113E+03   -.975E+01 0.742E+01 -.144E+02   -.528E-04 0.987E-04 -.781E-04
   0.378E+02 -.958E+02 -.628E+03   -.500E+02 0.942E+02 0.604E+03   0.127E+02 0.182E+01 0.233E+02   0.224E-03 0.547E-03 0.112E-02
   -.231E+02 -.527E+02 0.301E+03   0.287E+02 0.658E+02 -.313E+03   -.564E+01 -.131E+02 0.113E+02   0.717E-04 0.992E-04 0.119E-03
   0.867E+02 -.138E+03 -.833E+03   -.936E+02 0.149E+03 0.846E+03   0.742E+01 -.111E+02 -.123E+02   -.338E-03 0.707E-03 0.151E-02
   0.228E+02 0.102E+03 -.940E+03   -.211E+02 -.108E+03 0.958E+03   -.196E+01 0.510E+01 -.178E+02   -.523E-04 -.748E-04 0.129E-02
   0.510E+01 0.110E+01 -.491E+03   -.266E+02 0.222E+02 0.484E+03   0.215E+02 -.233E+02 0.711E+01   0.205E-03 -.308E-03 0.360E-03
   -.795E+02 -.161E+03 -.946E+03   0.107E+03 0.154E+03 0.974E+03   -.272E+02 0.662E+01 -.272E+02   -.414E-03 -.157E-03 0.363E-03
   -.956E+02 0.823E+01 -.925E+03   0.118E+03 0.229E+02 0.936E+03   -.219E+02 -.312E+02 -.105E+02   -.289E-03 -.321E-04 0.151E-02
   0.884E+02 -.151E+03 -.706E+03   -.992E+02 0.173E+03 0.680E+03   0.112E+02 -.225E+02 0.273E+02   0.720E-04 0.352E-03 0.138E-02
   -.570E+02 0.277E+02 -.922E+03   0.380E+02 -.459E+02 0.944E+03   0.180E+02 0.190E+02 -.226E+02   -.143E-03 0.150E-03 0.989E-03
   0.122E+03 -.117E+03 -.772E+03   -.154E+03 0.133E+03 0.798E+03   0.310E+02 -.149E+02 -.248E+02   -.593E-03 0.251E-03 0.858E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.953E-05 -.218E-04 0.873E-05
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.404E-04 -.772E-04 0.113E-04
   -.197E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.206E-04 0.118E-04 0.473E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.173E-04 0.634E-04 -.689E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   0.149E-04 -.133E-04 0.338E-04
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.101E-04 -.793E-04 0.321E-04
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.965E-05 0.111E-04 0.808E-04
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.669E-05 0.715E-04 -.713E-05
   -.315E+02 0.389E+02 -.275E+02   0.371E+02 -.420E+02 0.231E+02   -.558E+01 0.308E+01 0.450E+01   -.348E-04 -.221E-04 0.542E-04
   0.455E+02 0.547E+02 -.955E+02   -.513E+02 -.594E+02 0.921E+02   0.578E+01 0.467E+01 0.340E+01   -.659E-04 -.100E-03 0.112E-04
   0.474E+02 -.750E+02 -.145E+03   -.522E+02 0.814E+02 0.145E+03   0.495E+01 -.652E+01 0.541E+00   -.717E-04 -.354E-04 0.823E-04
   -.247E+02 0.748E+02 -.162E+03   0.271E+02 -.825E+02 0.162E+03   -.239E+01 0.776E+01 -.431E+00   0.212E-04 -.806E-04 0.230E-03
   0.324E+02 -.493E+01 -.196E+03   -.369E+02 0.248E+01 0.203E+03   0.460E+01 0.243E+01 -.639E+01   -.370E-04 0.192E-04 0.323E-03
   -.881E+02 -.207E+02 -.155E+03   0.952E+02 0.231E+02 0.156E+03   -.770E+01 -.206E+01 -.101E+01   -.148E-03 -.207E-04 0.770E-04
   -.531E+02 0.194E+02 -.151E+03   0.604E+02 -.230E+02 0.154E+03   -.695E+01 0.360E+01 -.305E+01   -.123E-03 0.276E-04 0.532E-04
   0.300E+02 -.389E+02 -.797E+02   -.309E+02 0.395E+02 0.720E+02   0.121E+01 -.761E+00 0.779E+01   -.658E-04 0.490E-04 0.201E-03
 -----------------------------------------------------------------------------------------------
   -.128E+03 -.590E+02 0.779E+02   -.686E-12 0.519E-12 0.125E-11   0.128E+03 0.591E+02 -.778E+02   -.599E-03 -.504E-06 0.274E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.004845      0.077610      0.105977
      3.62532      1.19678      7.19420        -0.073088     -0.050456     -0.049692
      2.94650      0.85683     14.25965         0.098048      0.008109      0.018924
      0.96230      3.86229      3.50492        -0.006699     -0.036196     -0.001138
      0.89405      3.71081     10.83523        -0.107396      0.480691     -0.560027
      3.40850      3.60253      5.35461        -0.014348      0.016065     -0.059686
      3.34858      3.38648     12.57286         0.015486     -0.069652      0.019175
      1.23929      6.13935      8.94711        -0.104435     -0.226720      0.229465
      3.68274      6.07182      7.18273        -0.020951      0.000128      0.054540
      3.22538      5.76554     14.48799         0.433938     -0.136327      0.347887
      1.08982      8.71998      3.43246        -0.002233     -0.009184     -0.018493
      0.84398      8.52481     10.85858         0.320219     -0.123025     -0.037005
      3.48793      8.48349      5.35145        -0.012337     -0.029696     -0.066825
      3.35176      8.17472     12.62899         0.054969     -0.047170      0.070229
      6.07189      1.67656      9.05853         0.013339     -0.051297     -0.182347
      8.45604      0.95268      7.21879         0.077567     -0.025464     -0.082848
      7.93183      1.18514     14.44760        -0.161490     -0.011697      0.064366
      5.79779      3.58460      3.47826         0.036074     -0.020815      0.006087
      5.83046      4.12716     10.79817        -0.348398      0.844767     -0.244351
      8.23616      3.37556      5.37470         0.017857      0.054197     -0.064712
      8.14874      3.43863     12.55288         0.129664      0.001989      0.018829
      6.14379      6.60354      9.02142        -0.064603     -0.077507      0.132549
      8.51838      5.88055      7.14556         0.054874      0.023533      0.042447
      7.95903      6.39161     15.25284         0.129064      0.191732     -0.024366
      5.86898      8.46188      3.45629         0.037934      0.000843      0.022111
      5.73321      9.00119     10.85066         0.291779     -0.630675      0.552201
      8.33456      8.27454      5.30321         0.004324      0.004620     -0.089449
      8.18025      8.34324     12.75736         0.065320     -0.041207      0.071786
      9.40449      3.77077     15.24528         0.119476      0.031131     -0.015546
      5.28816      2.10891     15.23611        -0.119104     -0.101070     -0.202445
      5.60506      4.97917     16.45796        -0.030966     -0.488244     -1.111623
      0.68013      0.15666      2.41968        -0.010065     -0.014519      0.010903
      0.77674      0.28839     10.27115        -0.120538      0.010716     -0.081938
      2.92021      2.35439      6.28671         0.004633      0.013550      0.024073
      2.94619      1.82079     12.93532        -0.026974      0.025036     -0.012367
      1.48725      2.62644      2.51923         0.007138      0.037042      0.002303
      1.50449      2.70336      9.72062        -0.024343     -0.155361     -0.082081
      4.05737      4.77897      6.27447         0.022614     -0.076802     -0.018190
      3.47904      4.26764     13.94475         0.076681     -0.220952     -0.039523
      4.51547      3.01862      4.31122         0.035482     -0.020789      0.000081
      4.35234      3.66185     11.25916        -0.539462     -0.657387      1.293685
      2.15280      4.25210      4.55288        -0.044363      0.021549      0.007787
      1.91213      3.96382     12.03666         0.061642     -0.000064     -0.010580
      2.58763      0.69299      8.34567         0.030639     -0.004778     -0.029213
      1.47045      0.69827     14.93267        -0.026772      0.003260     -0.041143
      0.11914      1.41836      7.87318        -0.041050      0.026621     -0.037770
      8.73448      2.24800     15.42160        -0.050236     -0.002260      0.029637
      0.47749      5.07869      2.56876        -0.005300     -0.012259      0.015090
      0.67346      5.14452     10.10211        -0.263241      0.166792     -0.463663
      2.98699      7.24018      6.28258        -0.015014      0.053020     -0.017030
      3.67955      6.69766     13.20957         0.248896      0.076056      0.204964
      1.59822      7.43957      2.49717         0.004690     -0.003203      0.011547
      1.38621      7.59228      9.65365        -0.025134      0.127720      0.049286
      4.09230      9.67716      6.28416         0.019621     -0.032722      0.011843
      3.65537      9.19760     13.85580        -0.018173     -0.008873     -0.031407
      4.62673      7.89546      4.34654         0.017560      0.003568      0.020080
      4.26854      8.48829     11.32903         0.162591     -0.002173     -0.127612
      2.25809      9.11915      4.50065        -0.023301      0.026136      0.019622
      1.80289      8.42672     12.17564         0.044245     -0.078600     -0.041232
      2.68258      5.63446      8.39551         0.063081      0.023618     -0.075346
      0.26254      6.26723      7.65904        -0.012303      0.064498     -0.082713
      9.01681      5.25111     15.91262        -0.240674      0.042783     -0.047000
      5.41966      9.63397      2.44706         0.010673     -0.013115      0.004474
      5.59094      0.79048     10.34187         0.079739     -0.045523      0.224439
      7.94797      1.90773      6.00750        -0.027317      0.030002      0.029067
      7.63994      1.95197     13.02494         0.040246      0.033598     -0.014351
      6.32127      2.31611      2.53522        -0.016602      0.021730      0.001754
      6.40232      3.17232      9.60885         0.085345     -0.054446      0.185451
      8.54868      4.34355      6.64167        -0.013116     -0.091280     -0.042679
      8.97064      4.17686     13.72547        -0.008423      0.008139      0.017153
      9.48451      3.21744      4.35364         0.056932     -0.030779     -0.010146
      9.20524      3.18990     11.41077         1.032742     -0.317108     -1.714672
      6.96219      3.95791      4.55639        -0.046894      0.014281      0.003712
      6.85962      4.24817     12.05295         0.051102      0.006638      0.012899
      7.37668      0.95853      8.42851        -0.083566      0.025133      0.069615
      6.50832      0.94335     15.24987        -0.170210      0.357453      0.044325
      4.93530      1.82047      7.91530         0.068936      0.016453      0.074546
      3.82809      1.44384     15.51662         0.231445      0.105598     -0.025840
      5.38295      4.77343      2.47535        -0.006454      0.000145     -0.016311
      5.71103      5.65066     10.26152        -0.184982      0.069837     -0.349442
      8.03299      6.78748      5.88898        -0.032827      0.043890     -0.006318
      8.13788      7.00154     13.71444         0.059410     -0.048762      0.108621
      6.36138      7.17899      2.51733         0.011983      0.015663      0.005078
      6.30128      8.10329      9.62575        -0.003549      0.114866     -0.057543
      8.65088      9.21306      6.59520         0.009957     -0.031237      0.008222
      8.63786      9.53278     13.90552         0.027903     -0.000197     -0.025116
      9.58184      8.14126      4.28272         0.066530     -0.025557      0.005496
      9.10970      8.08260     11.38462        -0.777221      0.371956      1.686670
      7.06457      8.87128      4.48811        -0.060773      0.041349     -0.011903
      6.73618      8.83782     12.16384         0.049040     -0.003804      0.003823
      7.54638      6.06967      8.42733        -0.017073     -0.009267     -0.014085
      6.51387      5.63514     15.27199         0.598297      0.275668     -0.201668
      5.05150      6.64868      7.82851         0.001854      0.020720     -0.054644
      4.13573      5.77097     15.92648         0.469537     -0.550438     -0.091718
      5.46586      3.35892     16.24385        -0.221489     -0.257398     -0.203576
      5.27958      2.62006     13.65892         0.020842     -0.080780      0.109201
      8.08356      7.59401     16.37321        -0.145748     -0.141993     -0.160261
      1.18254      3.56565     15.76995        -0.013045     -0.034078     -0.027828
      1.68760      6.28214     14.70449         0.359873      0.024273      0.407393
      6.51568      4.85337     17.87525        -1.069083      0.784143     -0.199563
      4.00337      6.37217     18.37486        -0.680725      0.422663      1.153513
      0.98784      1.10046      2.51593         0.003032     -0.016116     -0.011531
      1.92887      2.91052      1.70251         0.007387     -0.015378     -0.001594
      0.91756      5.97300      2.56970         0.009556      0.008967     -0.008604
      2.02938      7.68826      1.66312         0.000369     -0.014571      0.008820
      5.75480      0.82636      2.53414         0.003747     -0.014230     -0.026292
      6.69750      2.58163      1.68004         0.000829     -0.011379      0.004485
      5.75744      5.69562      2.54052         0.013717      0.016561     -0.008747
      6.75099      7.43171      1.66419         0.005059     -0.018821      0.007709
      5.99446      2.21923     13.11480        -0.045846     -0.025353      0.025396
      0.79357      0.14131     14.50308        -0.071145     -0.037804     -0.010774
      7.48379      8.35710     16.27900         0.094760     -0.091712      0.009958
      1.44876      2.62306     15.80757         0.012288      0.013910     -0.002247
      1.16302      5.97773     15.46738         0.087401     -0.017064      0.121648
      7.45326      5.12728     17.96725        -0.575709      0.297457     -0.367542
      4.82001      5.94917     18.67643         0.313703      0.018047     -0.206834
      3.90929      6.43911     17.40129         0.236265     -0.151183      0.130246
 -----------------------------------------------------------------------------------
    total drift:                                0.044351      0.044171      0.044933


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.7180389090 eV

  energy  without entropy=     -845.7296349316  energy(sigma->0) =     -845.72190425
 


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




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



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   0.986   0.503   2.120
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.605   0.924   0.470   1.998
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.618   0.945   0.471   2.034
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.623   0.986   0.515   2.124
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.045
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.224
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.933   0.457   2.008
   25        0.629   0.982   0.500   2.112
   26        0.616   0.967   0.503   2.085
   27        0.617   0.981   0.518   2.116
   28        0.601   0.897   0.437   1.935
   29        0.624   0.956   0.473   2.052
   30        0.624   0.962   0.481   2.066
   31        0.606   0.891   0.426   1.924
   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   2.978   0.006   4.219
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.005   0.006   4.246
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.240   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.236   2.985   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   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.234   2.992   0.005   4.231
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.944   0.006   4.192
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.243   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   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   2.999   0.006   4.243
   75        1.232   3.005   0.005   4.242
   76        1.241   2.944   0.007   4.192
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.969   0.004   4.203
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.230   2.981   0.004   4.215
   91        1.231   3.008   0.005   4.244
   92        1.242   2.982   0.007   4.231
   93        1.231   3.007   0.005   4.242
   94        1.236   2.930   0.004   4.170
   95        1.231   2.995   0.005   4.231
   96        1.245   2.979   0.010   4.235
   97        1.244   2.948   0.011   4.202
   98        1.246   2.956   0.011   4.213
   99        1.244   2.957   0.010   4.212
  100        1.238   2.940   0.009   4.187
  101        1.243   2.956   0.014   4.214
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.155
  112        0.151   0.006   0.000   0.157
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.147   0.006   0.000   0.153
  116        0.156   0.006   0.000   0.162
  117        0.149   0.006   0.000   0.155
--------------------------------------------------
tot         108.09  239.12   16.01  363.22
 

 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):     1072.578
                            User time (sec):      885.692
                          System time (sec):      186.886
                         Elapsed time (sec):     1073.022
  
                   Maximum memory used (kb):      942496.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       308810
                          Major page faults:            0
                 Voluntary context switches:        23424