iterations/neb0_image04_iter47_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  11:36:30
 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  0.301  0.087  0.608-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.099  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.092  0.381  0.462-  43 1.60  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  0.347  0.536-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.127  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.378  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.336  0.589  0.619-  39 1.61  99 1.63  51 1.64  94 1.67
  11  0.112  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.087  0.875  0.463-  53 1.62  33 1.62  88 1.63  59 1.64
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.837  0.540-  51 1.62  57 1.62  55 1.62  59 1.64
  15  0.623  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.868  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.123  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.595  0.368  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.598  0.424  0.461-  41 1.62  80 1.62  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  0.837  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.821  0.658  0.651-  92 1.63  97 1.64  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  0.840  0.857  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.966  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.540  0.215  0.649-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.576  0.508  0.697-  95 1.62  92 1.63 100 1.65  94 1.67
  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 1.65
  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  0.358  0.436  0.595-  10 1.61   7 1.63
  40  0.463  0.310  0.184-   6 1.63  18 1.63
  41  0.447  0.376  0.481-  19 1.62   7 1.67
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.197  0.407  0.514-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.150  0.072  0.637- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.895  0.232  0.659-  17 1.65  29 1.67
  48  0.049  0.521  0.110- 104 1.00   4 1.61
  49  0.069  0.528  0.431-   5 1.63   8 1.63
  50  0.307  0.743  0.268-   9 1.63  13 1.63
  51  0.385  0.689  0.566-  14 1.62  10 1.64
  52  0.164  0.763  0.107- 105 0.97  11 1.67
  53  0.142  0.779  0.412-  12 1.62   8 1.62
  54  0.420  0.993  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-   3 1.62  14 1.62
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  26 1.62  14 1.62
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.186  0.861  0.519-  14 1.64  12 1.64
  60  0.275  0.578  0.358-   8 1.63   9 1.63
  61  0.027  0.643  0.327-  23 1.62   8 1.62
  62  0.925  0.538  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  0.201  0.556-  17 1.64  21 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  0.922  0.429  0.586-  21 1.61  29 1.63
  71  0.973  0.330  0.186-  20 1.62   4 1.62
  72  0.945  0.327  0.487-  21 1.57   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.436  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.667  0.101  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.392  0.147  0.662-  30 1.62   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.839  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  0.885  0.979  0.594-  17 1.66  28 1.72
  87  0.983  0.835  0.183-  27 1.62  11 1.62
  88  0.935  0.829  0.486-  12 1.63  28 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.673  0.578  0.649-  31 1.63  24 1.63
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.430  0.586  0.678-  10 1.67  31 1.67
  95  0.557  0.343  0.692-  30 1.61  31 1.62
  96  0.541  0.268  0.582- 110 0.98  30 1.65
  97  0.830  0.779  0.699- 112 0.97  24 1.64
  98  0.122  0.366  0.673- 113 0.98  29 1.62
  99  0.183  0.647  0.632- 114 0.97  10 1.63
 100  0.649  0.519  0.761- 115 0.97  31 1.65
 101  0.412  0.642  0.786- 117 0.95 116 0.99
 102  0.101  0.113  0.107-  32 1.00
 103  0.198  0.299  0.073-  36 0.97
 104  0.094  0.613  0.110-  48 1.00
 105  0.208  0.789  0.071-  52 0.97
 106  0.591  0.085  0.108-  63 1.00
 107  0.687  0.265  0.072-  67 0.97
 108  0.591  0.585  0.108-  79 1.00
 109  0.693  0.763  0.071-  83 0.97
 110  0.615  0.226  0.559-  96 0.98
 111  0.080  0.014  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.123  0.612  0.662-  99 0.97
 115  0.748  0.534  0.761- 100 0.97
 116  0.505  0.616  0.799- 101 0.99
 117  0.411  0.649  0.745- 101 0.95
 
  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
     0.301427670  0.087182870  0.608335560
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343954610  0.346505980  0.536366210
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.335703100  0.589205980  0.618886840
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345617420  0.837269510  0.539509020
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.813165160  0.123022930  0.617046250
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.836888640  0.353607290  0.535884290
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.820569960  0.657788550  0.650645370
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840223430  0.857410830  0.544559230
     0.965649540  0.387000210  0.650674080
     0.539956230  0.215193610  0.648959950
     0.576006600  0.507638490  0.697306940
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.301873940  0.186679680  0.552134120
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.358498470  0.435564800  0.595158450
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196914160  0.406962310  0.513647630
     0.265553040  0.071117070  0.356231120
     0.149769550  0.071853970  0.636804960
     0.012226590  0.145558030  0.336063180
     0.895358830  0.231798160  0.658630030
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.385285890  0.688879730  0.566383330
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.375159720  0.944197790  0.591285000
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.186455020  0.861037810  0.519481610
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.924666890  0.538032770  0.679486430
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784336370  0.201008260  0.556082640
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.921528030  0.429192950  0.585844260
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704508460  0.436141420  0.514347550
     0.757023620  0.098367930  0.359767150
     0.667489370  0.100778430  0.651486660
     0.506479600  0.186823210  0.337860890
     0.391686660  0.146779890  0.662080820
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.839191860  0.719493730  0.585095530
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885138190  0.979220960  0.594010040
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691655640  0.906908380  0.519132150
     0.774439330  0.622893030  0.359716800
     0.673442490  0.578477600  0.649248170
     0.518404930  0.682313640  0.334156250
     0.429948070  0.585639240  0.678278130
     0.556650850  0.342596370  0.692012100
     0.541296470  0.268436350  0.581951580
     0.829859310  0.779091050  0.699030590
     0.121708810  0.365694620  0.672745990
     0.182728210  0.647436930  0.632327730
     0.649120870  0.518616520  0.760886790
     0.412234820  0.642314700  0.785788580
     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
     0.615326950  0.226439180  0.559440990
     0.080036380  0.014294310  0.618950180
     0.769152040  0.857672430  0.695090420
     0.148868870  0.268985690  0.674538250
     0.123486880  0.612193050  0.662317750
     0.747698210  0.534125360  0.761251100
     0.504515790  0.616282690  0.799382380
     0.411487320  0.648564490  0.745414470

  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
   0.30142767  0.08718287  0.60833556
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34395461  0.34650598  0.53636621
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33570310  0.58920598  0.61888684
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34561742  0.83726951  0.53950902
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81316516  0.12302293  0.61704625
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83688864  0.35360729  0.53588429
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82056996  0.65778855  0.65064537
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84022343  0.85741083  0.54455923
   0.96564954  0.38700021  0.65067408
   0.53995623  0.21519361  0.64895995
   0.57600660  0.50763849  0.69730694
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.30187394  0.18667968  0.55213412
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35849847  0.43556480  0.59515845
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19691416  0.40696231  0.51364763
   0.26555304  0.07111707  0.35623112
   0.14976955  0.07185397  0.63680496
   0.01222659  0.14555803  0.33606318
   0.89535883  0.23179816  0.65863003
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38528589  0.68887973  0.56638333
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37515972  0.94419779  0.59128500
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18645502  0.86103781  0.51948161
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92466689  0.53803277  0.67948643
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78433637  0.20100826  0.55608264
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92152803  0.42919295  0.58584426
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70450846  0.43614142  0.51434755
   0.75702362  0.09836793  0.35976715
   0.66748937  0.10077843  0.65148666
   0.50647960  0.18682321  0.33786089
   0.39168666  0.14677989  0.66208082
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.83919186  0.71949373  0.58509553
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88513819  0.97922096  0.59401004
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69165564  0.90690838  0.51913215
   0.77443933  0.62289303  0.35971680
   0.67344249  0.57847760  0.64924817
   0.51840493  0.68231364  0.33415625
   0.42994807  0.58563924  0.67827813
   0.55665085  0.34259637  0.69201210
   0.54129647  0.26843635  0.58195158
   0.82985931  0.77909105  0.69903059
   0.12170881  0.36569462  0.67274599
   0.18272821  0.64743693  0.63232773
   0.64912087  0.51861652  0.76088679
   0.41223482  0.64231470  0.78578858
   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
   0.61532695  0.22643918  0.55944099
   0.08003638  0.01429431  0.61895018
   0.76915204  0.85767243  0.69509042
   0.14886887  0.26898569  0.67453825
   0.12348688  0.61219305  0.66231775
   0.74769821  0.53412536  0.76125110
   0.50451579  0.61628269  0.79938238
   0.41148732  0.64856449  0.74541447
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.93720767  0.84953778 14.25189083
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35160379  3.37646515 12.56581593
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.27119843  5.74141162 14.49908284
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36780674  8.15862203 12.63944468
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.92374153  1.19877480 14.45596209
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.15491071  3.44566259 12.55452566
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.99589627  6.40970212 15.24311152
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.18740597  8.35488550 12.75775938
   9.40959813  3.77105389 15.24378413
   5.26150629  2.09691540 15.20362604
   5.61279263  4.94659189 16.33628385
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.94155627  1.81906654 12.93522148
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.49332381  4.24428279 13.94318172
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91879459  3.96557098 12.03357231
   2.58763380  0.69298749  8.34566869
   1.45940242  0.70016808 14.91886283
   0.11913981  1.41836402  7.87318064
   8.72466295  2.25871545 15.43017358
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.75434900  6.71266453 13.26904741
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.65567636  9.20056541 13.85243577
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81687738  8.39022795 12.17024892
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01025007  5.24276348 15.91879065
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64282458  1.95868881 13.02772614
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.97966401  4.18219345 13.72497185
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86495588  4.24990156 12.04996981
   7.37668040  0.95852859  8.42850966
   6.50423002  0.98201727 15.26282099
   4.93529930  1.82046514  7.91529682
   3.81672015  1.43027022 15.51101759
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.17735403  7.01097714 13.70743085
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62506977  9.54184238 13.91627713
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.73971389  8.83720547 12.16206189
   7.54638465  6.06966901  8.42733008
   6.56223912  5.63687085 15.21037837
   5.05150353  6.64868245  7.82850569
   4.18955158  5.70665616 15.89048298
   5.42418401  3.33836866 16.21223803
   5.27456602  2.61572969 13.63377539
   8.08641467  7.59171250 16.37666497
   1.18596959  3.56344540 15.76087778
   1.78056215  6.30883263 14.81397171
   6.32524148  5.05356533 17.82581223
   4.01694800  6.25891998 18.40920340
   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
   5.99594271  2.20649583 13.10640449
   0.77990010  0.13928833 14.50056675
   7.49486361  8.35743461 16.28435593
   1.45062591  2.62108264 15.80286627
   1.20329567  5.96540498 15.51656831
   7.28581062  5.20468843 17.83434717
   4.91616330  6.00525574 18.72767460
   4.00966412  6.31981993 17.46333167
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:      12094. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1354
 Maximum index for augmentation-charges         1352 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4238965E+04  (-0.2386890E+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  =     46095.35551261
  -Hartree energ DENC   =    -76196.43241316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.34073681
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01766040
  eigenvalues    EBANDS =     -1933.37662119
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4238.96479187 eV

  energy without entropy =     4238.94713148  energy(sigma->0) =     4238.95890507


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4667494E+04  (-0.4571557E+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  =     46095.35551261
  -Hartree energ DENC   =    -76196.43241316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.34073681
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01659145
  eigenvalues    EBANDS =     -6600.86979185
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.52944774 eV

  energy without entropy =     -428.54603919  energy(sigma->0) =     -428.53497823


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5142122E+03  (-0.5119728E+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  =     46095.35551261
  -Hartree energ DENC   =    -76196.43241316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.34073681
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01703278
  eigenvalues    EBANDS =     -7115.08239608
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.74161063 eV

  energy without entropy =     -942.75864341  energy(sigma->0) =     -942.74728823


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1231627E+02  (-0.1226952E+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  =     46095.35551261
  -Hartree energ DENC   =    -76196.43241316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.34073681
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01662066
  eigenvalues    EBANDS =     -7127.39825329
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.05787997 eV

  energy without entropy =     -955.07450062  energy(sigma->0) =     -955.06342019


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4053517E+00  (-0.4048008E+00)
 number of electron     559.9999808 magnetization 
 augmentation part       51.9115837 magnetization 

 Broyden mixing:
  rms(total) = 0.81303E+01    rms(broyden)= 0.81247E+01
  rms(prec ) = 0.84421E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -76196.43241316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.34073681
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01645138
  eigenvalues    EBANDS =     -7127.80343574
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.46323169 eV

  energy without entropy =     -955.47968308  energy(sigma->0) =     -955.46871549


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1082577E+03  (-0.4707364E+02)
 number of electron     559.9999844 magnetization 
 augmentation part       42.2704795 magnetization 

 Broyden mixing:
  rms(total) = 0.37668E+01    rms(broyden)= 0.37645E+01
  rms(prec ) = 0.37996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  1.1353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77500.61575120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.30407911
  PAW double counting   =     45928.61490376   -45532.01744239
  entropy T*S    EENTRO =         0.01159595
  eigenvalues    EBANDS =     -5775.57563183
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20556301 eV

  energy without entropy =     -847.21715895  energy(sigma->0) =     -847.20942832


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4741156E+00  (-0.1452463E+01)
 number of electron     559.9999847 magnetization 
 augmentation part       41.5853655 magnetization 

 Broyden mixing:
  rms(total) = 0.14610E+01    rms(broyden)= 0.14608E+01
  rms(prec ) = 0.14890E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2775
  1.2775  1.2775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77708.29586304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.49101844
  PAW double counting   =     65634.96472311   -65238.06292341
  entropy T*S    EENTRO =         0.01159590
  eigenvalues    EBANDS =     -5578.91268200
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.73144739 eV

  energy without entropy =     -846.74304330  energy(sigma->0) =     -846.73531270


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3335872E+00  (-0.9694269E-01)
 number of electron     559.9999846 magnetization 
 augmentation part       41.7983087 magnetization 

 Broyden mixing:
  rms(total) = 0.59523E+00    rms(broyden)= 0.59522E+00
  rms(prec ) = 0.61255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5576
  1.0864  1.0864  2.5002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77803.67807767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.42399012
  PAW double counting   =     75640.57519510   -75243.73705371
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5487.06619354
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39786019 eV

  energy without entropy =     -846.40945610  energy(sigma->0) =     -846.40172550


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4877693E-01  (-0.4097543E-01)
 number of electron     559.9999846 magnetization 
 augmentation part       41.7231445 magnetization 

 Broyden mixing:
  rms(total) = 0.85360E-01    rms(broyden)= 0.85314E-01
  rms(prec ) = 0.96181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5021
  2.5191  1.0385  1.0385  1.4123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77927.12131585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33745767
  PAW double counting   =     83507.93025632   -83111.67057670
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5368.90918420
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.34908326 eV

  energy without entropy =     -846.36067917  energy(sigma->0) =     -846.35294857


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.5340430E-02  (-0.7534041E-02)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6795384 magnetization 

 Broyden mixing:
  rms(total) = 0.60212E-01    rms(broyden)= 0.60182E-01
  rms(prec ) = 0.68524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3788
  2.5514  1.6579  1.0281  1.0281  0.6286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77950.25834032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89001597
  PAW double counting   =     83071.03145329   -82674.73345581
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5346.36837633
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35442369 eV

  energy without entropy =     -846.36601960  energy(sigma->0) =     -846.35828900


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9284960E-03  (-0.6637847E-03)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6930679 magnetization 

 Broyden mixing:
  rms(total) = 0.34962E-01    rms(broyden)= 0.34959E-01
  rms(prec ) = 0.43910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4672
  2.5072  2.2070  1.0340  1.0340  1.0106  1.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77960.52487593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99039055
  PAW double counting   =     82868.63158690   -82472.25440001
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5336.28047621
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35349520 eV

  energy without entropy =     -846.36509111  energy(sigma->0) =     -846.35736050


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1660342E-03  (-0.7282172E-03)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6934894 magnetization 

 Broyden mixing:
  rms(total) = 0.12183E-01    rms(broyden)= 0.12170E-01
  rms(prec ) = 0.21540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4924
  2.9171  2.5224  1.1410  1.1410  0.8965  0.9145  0.9145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77977.50774285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.13207445
  PAW double counting   =     82546.87685242   -82150.43354437
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5319.50558039
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35366123 eV

  energy without entropy =     -846.36525714  energy(sigma->0) =     -846.35752653


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.2977876E-02  (-0.4537383E-03)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6986814 magnetization 

 Broyden mixing:
  rms(total) = 0.13903E-01    rms(broyden)= 0.13897E-01
  rms(prec ) = 0.18211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4997
  3.1175  2.5431  1.1372  1.1372  1.1398  1.1398  0.8914  0.8914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77990.21898116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.20194115
  PAW double counting   =     82438.99011164   -82042.49572118
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5306.91826907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35663911 eV

  energy without entropy =     -846.36823502  energy(sigma->0) =     -846.36050441


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.4216797E-02  (-0.3284219E-03)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6987146 magnetization 

 Broyden mixing:
  rms(total) = 0.98341E-02    rms(broyden)= 0.98251E-02
  rms(prec ) = 0.12742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5687
  3.4167  2.4762  2.0253  1.1265  1.1265  1.0241  0.9172  1.0029  1.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -77997.88241183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.22807388
  PAW double counting   =     82484.94308381   -82088.44482596
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5299.28905531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36085590 eV

  energy without entropy =     -846.37245182  energy(sigma->0) =     -846.36472121


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.4540791E-02  (-0.1096419E-03)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6964326 magnetization 

 Broyden mixing:
  rms(total) = 0.34769E-02    rms(broyden)= 0.34712E-02
  rms(prec ) = 0.56677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6985
  4.7490  2.7391  2.5021  1.0887  1.0887  1.0691  1.0691  0.8966  0.8911  0.8911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78005.77324575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26137770
  PAW double counting   =     82575.49873001   -82179.00873050
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5291.42780767
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36539669 eV

  energy without entropy =     -846.37699261  energy(sigma->0) =     -846.36926200


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2740708E-02  (-0.4959500E-04)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6951144 magnetization 

 Broyden mixing:
  rms(total) = 0.37687E-02    rms(broyden)= 0.37672E-02
  rms(prec ) = 0.44785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7230
  5.3618  2.8269  2.4755  1.0411  1.0411  1.2528  1.0243  1.0243  1.1018  0.9018
  0.9018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78010.79660555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26896657
  PAW double counting   =     82604.95289669   -82208.46744426
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5286.41023036
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36813740 eV

  energy without entropy =     -846.37973332  energy(sigma->0) =     -846.37200271


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.1168873E-02  (-0.2454164E-04)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6949971 magnetization 

 Broyden mixing:
  rms(total) = 0.26327E-02    rms(broyden)= 0.26307E-02
  rms(prec ) = 0.30936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6938
  5.6210  2.7965  2.4638  1.0217  1.0217  1.3000  1.1822  1.1822  1.0450  1.0450
  0.8231  0.8231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78012.11794490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26400605
  PAW double counting   =     82588.40414746   -82191.91972666
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5285.08406774
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36930627 eV

  energy without entropy =     -846.38090219  energy(sigma->0) =     -846.37317158


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




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



 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.6292987E-03  (-0.3289583E-05)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6953899 magnetization 

 Broyden mixing:
  rms(total) = 0.14508E-02    rms(broyden)= 0.14506E-02
  rms(prec ) = 0.18473E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  6.7331  3.0896  2.4979  2.4979  0.9750  0.9750  1.2040  1.2040  1.0274  1.0274
  0.9318  0.9318  0.9283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78012.70963172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26040164
  PAW double counting   =     82577.48367738   -82180.99912262
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5284.48953978
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.36993557 eV

  energy without entropy =     -846.38153149  energy(sigma->0) =     -846.37380088


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.6269654E-03  (-0.4193735E-05)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6957079 magnetization 

 Broyden mixing:
  rms(total) = 0.72516E-03    rms(broyden)= 0.72438E-03
  rms(prec ) = 0.89045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8456
  7.1115  3.3814  2.5884  2.4702  0.9909  0.9909  1.1828  1.1828  1.0184  1.0184
  1.0939  1.0939  0.8576  0.8576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78013.48855542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.25756060
  PAW double counting   =     82570.94033036   -82174.45666230
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5283.70751529
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37056254 eV

  energy without entropy =     -846.38215845  energy(sigma->0) =     -846.37442784


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1075011E-03  (-0.3280278E-05)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6954944 magnetization 

 Broyden mixing:
  rms(total) = 0.65340E-03    rms(broyden)= 0.65224E-03
  rms(prec ) = 0.73929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8199
  7.3760  3.5902  2.7898  2.4739  1.2531  1.2531  0.9853  0.9853  1.2416  0.9191
  0.9191  1.0051  1.0051  0.8409  0.6612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78013.66597673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.25985865
  PAW double counting   =     82572.70400246   -82176.22060921
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5283.53222473
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37067004 eV

  energy without entropy =     -846.38226596  energy(sigma->0) =     -846.37453534


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4906495E-04  (-0.3362400E-06)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6955750 magnetization 

 Broyden mixing:
  rms(total) = 0.56131E-03    rms(broyden)= 0.56127E-03
  rms(prec ) = 0.61119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8342
  7.5002  3.8158  2.8124  2.4519  1.7799  0.9779  0.9779  1.2266  1.2266  0.9568
  0.9568  1.0586  1.0586  0.8529  0.8475  0.8475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78013.73145839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26033295
  PAW double counting   =     82571.95390996   -82175.46951861
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5283.46826453
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37071910 eV

  energy without entropy =     -846.38231502  energy(sigma->0) =     -846.37458441


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2452952E-04  (-0.2392749E-06)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6955993 magnetization 

 Broyden mixing:
  rms(total) = 0.25354E-03    rms(broyden)= 0.25342E-03
  rms(prec ) = 0.28774E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8927
  7.7524  4.5831  2.9296  2.4954  2.2740  0.9890  0.9890  1.1908  1.1908  1.1355
  1.0592  1.0592  0.9301  0.9301  0.9966  0.8353  0.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78013.78391046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26090153
  PAW double counting   =     82574.18298117   -82177.69793065
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5283.41706474
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37074363 eV

  energy without entropy =     -846.38233955  energy(sigma->0) =     -846.37460894


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.8997813E-05  (-0.1576885E-06)
 number of electron     559.9999846 magnetization 
 augmentation part       41.6955993 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46095.35551261
  -Hartree energ DENC   =    -78013.83369307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.26159751
  PAW double counting   =     82574.76389497   -82178.27859117
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5283.36824039
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.37075263 eV

  energy without entropy =     -846.38234855  energy(sigma->0) =     -846.37461794


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




 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 -90.3397       2 -90.3202       3 -90.1939       4 -89.9688       5 -90.1086
       6 -90.2387       7 -90.4069       8 -90.2098       9 -90.2627      10 -90.1677
      11 -89.9425      12 -90.4781      13 -90.2265      14 -90.3556      15 -90.4726
      16 -90.3024      17 -91.2086      18 -89.9825      19 -90.4150      20 -90.2103
      21 -90.4980      22 -90.2610      23 -90.1934      24 -90.7377      25 -89.9629
      26 -90.5888      27 -90.2047      28 -91.2412      29 -90.8189      30 -90.5915
      31 -90.6416      32 -75.4561      33 -76.3597      34 -76.1709      35 -76.0318
      36 -76.4681      37 -76.1532      38 -76.1629      39 -75.8965      40 -76.0771
      41 -76.2759      42 -76.0863      43 -75.7683      44 -76.2192      45 -76.3338
      46 -76.2227      47 -76.7926      48 -75.4836      49 -76.0190      50 -76.1225
      51 -76.1464      52 -76.4388      53 -76.2288      54 -76.1785      55 -76.1939
      56 -76.0658      57 -76.3344      58 -76.0669      59 -76.3663      60 -76.1450
      61 -76.0964      62 -76.5991      63 -75.4857      64 -76.5213      65 -76.1528
      66 -76.9558      67 -76.5200      68 -76.4475      69 -76.1370      70 -76.6469
      71 -76.0882      72 -76.4028      73 -76.0725      74 -76.5759      75 -76.2929
      76 -76.7624      77 -76.3086      78 -76.3294      79 -75.5092      80 -76.1305
      81 -76.1082      82 -76.5740      83 -76.5051      84 -76.2581      85 -76.1802
      86 -76.9816      87 -76.0649      88 -76.5827      89 -76.0555      90 -76.5233
      91 -76.2002      92 -76.2887      93 -76.2087      94 -76.1719      95 -76.5035
      96 -76.5064      97 -76.4061      98 -76.3521      99 -75.9894     100 -76.3842
     101 -74.5416     102 -38.9433     103 -40.6762     104 -38.9795     105 -40.6345
     106 -38.9567     107 -40.7228     108 -38.9846     109 -40.7065     110 -40.4646
     111 -40.3686     112 -40.6450     113 -40.2189     114 -40.0947     115 -40.6113
     116 -38.5266     117 -39.0404
 
 
 
 E-fermi :  -1.1838     XC(G=0):  -6.1367     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4617      2.00000
      2     -21.8900      2.00000
      3     -21.8631      2.00000
      4     -21.7615      2.00000
      5     -21.6583      2.00000
      6     -21.6360      2.00000
      7     -21.5854      2.00000
      8     -21.5019      2.00000
      9     -21.4733      2.00000
     10     -21.4315      2.00000
     11     -21.4060      2.00000
     12     -21.3783      2.00000
     13     -21.3218      2.00000
     14     -21.2279      2.00000
     15     -21.1409      2.00000
     16     -21.1215      2.00000
     17     -21.1026      2.00000
     18     -21.0944      2.00000
     19     -21.0495      2.00000
     20     -21.0418      2.00000
     21     -20.9791      2.00000
     22     -20.9086      2.00000
     23     -20.8970      2.00000
     24     -20.7993      2.00000
     25     -20.7786      2.00000
     26     -20.7286      2.00000
     27     -20.6524      2.00000
     28     -20.5969      2.00000
     29     -20.5571      2.00000
     30     -20.5295      2.00000
     31     -20.4399      2.00000
     32     -20.4381      2.00000
     33     -20.4246      2.00000
     34     -20.3906      2.00000
     35     -20.3496      2.00000
     36     -20.3487      2.00000
     37     -20.3174      2.00000
     38     -20.2762      2.00000
     39     -20.1887      2.00000
     40     -20.1769      2.00000
     41     -20.1684      2.00000
     42     -20.1541      2.00000
     43     -20.1257      2.00000
     44     -20.0918      2.00000
     45     -20.0569      2.00000
     46     -20.0258      2.00000
     47     -20.0012      2.00000
     48     -19.9931      2.00000
     49     -19.9764      2.00000
     50     -19.9510      2.00000
     51     -19.9206      2.00000
     52     -19.9147      2.00000
     53     -19.9064      2.00000
     54     -19.8795      2.00000
     55     -19.8711      2.00000
     56     -19.8341      2.00000
     57     -19.8266      2.00000
     58     -19.8010      2.00000
     59     -19.7878      2.00000
     60     -19.7682      2.00000
     61     -19.7558      2.00000
     62     -19.7122      2.00000
     63     -19.6987      2.00000
     64     -19.6890      2.00000
     65     -19.6777      2.00000
     66     -19.6701      2.00000
     67     -19.5927      2.00000
     68     -19.5633      2.00000
     69     -19.5563      2.00000
     70     -19.2139      2.00000
     71     -11.7430      2.00000
     72     -11.3219      2.00000
     73     -11.1988      2.00000
     74     -11.0076      2.00000
     75     -10.9622      2.00000
     76     -10.9358      2.00000
     77     -10.8968      2.00000
     78     -10.8013      2.00000
     79     -10.7899      2.00000
     80     -10.7601      2.00000
     81     -10.5230      2.00000
     82     -10.1346      2.00000
     83     -10.0244      2.00000
     84      -9.9944      2.00000
     85      -9.9897      2.00000
     86      -9.9675      2.00000
     87      -9.9584      2.00000
     88      -9.8913      2.00000
     89      -9.8839      2.00000
     90      -9.7338      2.00000
     91      -9.6743      2.00000
     92      -9.5070      2.00000
     93      -9.1942      2.00000
     94      -9.0980      2.00000
     95      -8.9734      2.00000
     96      -8.9452      2.00000
     97      -8.8843      2.00000
     98      -8.8489      2.00000
     99      -8.7849      2.00000
    100      -8.7544      2.00000
    101      -8.7264      2.00000
    102      -8.6577      2.00000
    103      -8.6130      2.00000
    104      -8.5450      2.00000
    105      -8.4850      2.00000
    106      -8.3897      2.00000
    107      -8.3843      2.00000
    108      -8.3084      2.00000
    109      -8.1963      2.00000
    110      -8.1415      2.00000
    111      -8.1346      2.00000
    112      -8.0706      2.00000
    113      -8.0466      2.00000
    114      -8.0216      2.00000
    115      -8.0121      2.00000
    116      -7.9734      2.00000
    117      -7.9684      2.00000
    118      -7.9396      2.00000
    119      -7.9212      2.00000
    120      -7.9071      2.00000
    121      -7.8956      2.00000
    122      -7.8646      2.00000
    123      -7.8426      2.00000
    124      -7.8003      2.00000
    125      -7.7706      2.00000
    126      -7.7491      2.00000
    127      -7.7167      2.00000
    128      -7.6977      2.00000
    129      -7.6484      2.00000
    130      -7.6230      2.00000
    131      -7.5687      2.00000
    132      -7.5340      2.00000
    133      -7.4983      2.00000
    134      -7.4950      2.00000
    135      -7.4419      2.00000
    136      -7.3959      2.00000
    137      -7.3592      2.00000
    138      -7.2968      2.00000
    139      -7.2115      2.00000
    140      -7.0969      2.00000
    141      -6.9623      2.00000
    142      -6.6440      2.00000
    143      -6.2947      2.00000
    144      -6.0121      2.00000
    145      -5.9479      2.00000
    146      -5.8344      2.00000
    147      -5.7688      2.00000
    148      -5.7430      2.00000
    149      -5.7114      2.00000
    150      -5.6859      2.00000
    151      -5.6420      2.00000
    152      -5.6294      2.00000
    153      -5.5793      2.00000
    154      -5.5337      2.00000
    155      -5.5169      2.00000
    156      -5.4820      2.00000
    157      -5.4697      2.00000
    158      -5.4638      2.00000
    159      -5.4128      2.00000
    160      -5.4087      2.00000
    161      -5.3891      2.00000
    162      -5.3714      2.00000
    163      -5.3596      2.00000
    164      -5.3207      2.00000
    165      -5.2628      2.00000
    166      -5.2446      2.00000
    167      -5.2264      2.00000
    168      -5.1617      2.00000
    169      -5.1132      2.00000
    170      -5.0861      2.00000
    171      -5.0700      2.00000
    172      -5.0531      2.00000
    173      -5.0334      2.00000
    174      -5.0181      2.00000
    175      -4.9876      2.00000
    176      -4.9493      2.00000
    177      -4.9251      2.00000
    178      -4.9067      2.00000
    179      -4.8868      2.00000
    180      -4.8725      2.00000
    181      -4.8513      2.00000
    182      -4.8264      2.00000
    183      -4.8175      2.00000
    184      -4.7850      2.00000
    185      -4.7588      2.00000
    186      -4.7274      2.00000
    187      -4.7245      2.00000
    188      -4.7188      2.00000
    189      -4.6957      2.00000
    190      -4.6783      2.00000
    191      -4.6421      2.00000
    192      -4.6277      2.00000
    193      -4.6073      2.00000
    194      -4.5917      2.00000
    195      -4.5515      2.00000
    196      -4.5301      2.00000
    197      -4.5178      2.00000
    198      -4.4771      2.00000
    199      -4.4567      2.00000
    200      -4.4319      2.00000
    201      -4.4145      2.00000
    202      -4.3832      2.00000
    203      -4.3716      2.00000
    204      -4.3394      2.00000
    205      -4.3368      2.00000
    206      -4.3080      2.00000
    207      -4.2985      2.00000
    208      -4.2587      2.00000
    209      -4.2523      2.00000
    210      -4.2297      2.00000
    211      -4.1864      2.00000
    212      -4.1600      2.00000
    213      -4.1304      2.00000
    214      -4.0973      2.00000
    215      -4.0801      2.00000
    216      -4.0444      2.00000
    217      -4.0246      2.00000
    218      -3.9958      2.00000
    219      -3.9678      2.00000
    220      -3.9445      2.00000
    221      -3.9257      2.00000
    222      -3.9162      2.00000
    223      -3.8803      2.00000
    224      -3.8510      2.00000
    225      -3.8365      2.00000
    226      -3.8337      2.00000
    227      -3.8008      2.00000
    228      -3.7962      2.00000
    229      -3.7575      2.00000
    230      -3.7520      2.00000
    231      -3.7248      2.00000
    232      -3.7164      2.00000
    233      -3.6776      2.00000
    234      -3.6470      2.00000
    235      -3.6295      2.00000
    236      -3.6113      2.00000
    237      -3.5878      2.00000
    238      -3.5679      2.00000
    239      -3.5277      2.00000
    240      -3.5159      2.00000
    241      -3.4903      2.00000
    242      -3.4726      2.00000
    243      -3.4355      2.00000
    244      -3.4135      2.00000
    245      -3.4025      2.00000
    246      -3.3784      2.00000
    247      -3.3592      2.00000
    248      -3.3306      2.00000
    249      -3.3213      2.00000
    250      -3.2872      2.00000
    251      -3.2631      2.00000
    252      -3.2468      2.00000
    253      -3.2215      2.00000
    254      -3.2163      2.00000
    255      -3.1776      2.00000
    256      -3.1685      2.00000
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    258      -3.1226      2.00000
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    260      -3.0848      2.00000
    261      -3.0708      2.00000
    262      -3.0476      2.00000
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    264      -2.9944      2.00000
    265      -2.9912      2.00000
    266      -2.9648      2.00000
    267      -2.9277      2.00000
    268      -2.8865      2.00000
    269      -2.8588      2.00000
    270      -2.8203      2.00000
    271      -2.7529      2.00000
    272      -2.7411      2.00000
    273      -2.7134      2.00000
    274      -2.6786      2.00000
    275      -2.5770      2.00000
    276      -2.5209      2.00000
    277      -2.5187      2.00000
    278      -2.4889      2.00000
    279      -2.4418      2.00000
    280      -1.3522      2.00009
    281       2.5145     -0.00000
    282       3.1165     -0.00000
    283       3.6135     -0.00000
    284       4.0182     -0.00000
    285       4.3398      0.00000
    286       4.4497      0.00000
    287       4.4835      0.00000
    288       4.5415      0.00000
    289       4.5984      0.00000
    290       4.8309      0.00000
    291       4.8633      0.00000
    292       5.0159      0.00000
    293       5.1476      0.00000
    294       5.1750      0.00000
    295       5.2188      0.00000
    296       5.2801      0.00000
    297       5.3475      0.00000
    298       5.3828      0.00000
    299       5.4590      0.00000
    300       5.5109      0.00000
    301       5.6092      0.00000
    302       5.6601      0.00000
    303       5.7223      0.00000
    304       5.7502      0.00000
    305       5.8270      0.00000
    306       5.8688      0.00000
    307       5.9546      0.00000
    308       6.0207      0.00000
    309       6.0661      0.00000
    310       6.0979      0.00000
    311       6.1961      0.00000
    312       6.2079      0.00000
    313       6.2232      0.00000
    314       6.2405      0.00000
    315       6.3136      0.00000
    316       6.3327      0.00000
    317       6.3622      0.00000
    318       6.4186      0.00000
    319       6.4260      0.00000
    320       6.4576      0.00000
    321       6.5233      0.00000
    322       6.5709      0.00000
    323       6.6008      0.00000
    324       6.6115      0.00000
    325       6.6192      0.00000
    326       6.6417      0.00000
    327       6.6599      0.00000
    328       6.7485      0.00000
    329       6.7551      0.00000
    330       6.7875      0.00000
    331       6.8026      0.00000
    332       6.8187      0.00000
    333       6.8695      0.00000
    334       6.8831      0.00000
    335       6.9073      0.00000
    336       6.9223      0.00000
    337       6.9822      0.00000
    338       7.0106      0.00000
    339       7.0469      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4453      2.00000
      2     -21.9422      2.00000
      3     -21.8180      2.00000
      4     -21.7303      2.00000
      5     -21.7166      2.00000
      6     -21.6193      2.00000
      7     -21.5675      2.00000
      8     -21.5243      2.00000
      9     -21.4473      2.00000
     10     -21.3963      2.00000
     11     -21.3484      2.00000
     12     -21.3354      2.00000
     13     -21.3163      2.00000
     14     -21.3077      2.00000
     15     -21.2796      2.00000
     16     -21.2512      2.00000
     17     -21.2158      2.00000
     18     -21.1708      2.00000
     19     -20.9978      2.00000
     20     -20.9696      2.00000
     21     -20.8704      2.00000
     22     -20.8449      2.00000
     23     -20.8088      2.00000
     24     -20.8012      2.00000
     25     -20.7087      2.00000
     26     -20.6961      2.00000
     27     -20.6574      2.00000
     28     -20.6290      2.00000
     29     -20.6045      2.00000
     30     -20.5373      2.00000
     31     -20.4807      2.00000
     32     -20.4495      2.00000
     33     -20.4003      2.00000
     34     -20.3705      2.00000
     35     -20.3356      2.00000
     36     -20.3112      2.00000
     37     -20.2591      2.00000
     38     -20.2531      2.00000
     39     -20.2216      2.00000
     40     -20.2117      2.00000
     41     -20.1682      2.00000
     42     -20.1373      2.00000
     43     -20.0817      2.00000
     44     -20.0560      2.00000
     45     -20.0459      2.00000
     46     -20.0319      2.00000
     47     -20.0170      2.00000
     48     -20.0060      2.00000
     49     -19.9907      2.00000
     50     -19.9742      2.00000
     51     -19.9361      2.00000
     52     -19.9187      2.00000
     53     -19.9030      2.00000
     54     -19.8900      2.00000
     55     -19.8721      2.00000
     56     -19.8425      2.00000
     57     -19.8361      2.00000
     58     -19.7927      2.00000
     59     -19.7799      2.00000
     60     -19.7695      2.00000
     61     -19.7653      2.00000
     62     -19.7534      2.00000
     63     -19.7446      2.00000
     64     -19.6903      2.00000
     65     -19.6851      2.00000
     66     -19.6659      2.00000
     67     -19.5832      2.00000
     68     -19.5625      2.00000
     69     -19.5551      2.00000
     70     -19.2148      2.00000
     71     -11.5298      2.00000
     72     -11.4070      2.00000
     73     -11.2466      2.00000
     74     -11.1047      2.00000
     75     -11.0007      2.00000
     76     -10.9411      2.00000
     77     -10.7210      2.00000
     78     -10.6747      2.00000
     79     -10.6208      2.00000
     80     -10.6017      2.00000
     81     -10.5805      2.00000
     82     -10.5366      2.00000
     83     -10.4481      2.00000
     84     -10.3801      2.00000
     85     -10.0611      2.00000
     86      -9.9621      2.00000
     87      -9.8974      2.00000
     88      -9.7825      2.00000
     89      -9.6082      2.00000
     90      -9.3420      2.00000
     91      -9.2889      2.00000
     92      -9.2426      2.00000
     93      -9.2073      2.00000
     94      -9.1953      2.00000
     95      -9.1853      2.00000
     96      -9.1297      2.00000
     97      -9.0941      2.00000
     98      -8.9720      2.00000
     99      -8.7976      2.00000
    100      -8.7591      2.00000
    101      -8.6925      2.00000
    102      -8.6867      2.00000
    103      -8.6435      2.00000
    104      -8.5661      2.00000
    105      -8.5055      2.00000
    106      -8.3879      2.00000
    107      -8.3213      2.00000
    108      -8.2743      2.00000
    109      -8.2026      2.00000
    110      -8.1427      2.00000
    111      -8.0926      2.00000
    112      -8.0529      2.00000
    113      -8.0476      2.00000
    114      -8.0305      2.00000
    115      -7.9961      2.00000
    116      -7.9797      2.00000
    117      -7.9377      2.00000
    118      -7.9304      2.00000
    119      -7.8950      2.00000
    120      -7.8821      2.00000
    121      -7.8522      2.00000
    122      -7.8369      2.00000
    123      -7.8098      2.00000
    124      -7.7992      2.00000
    125      -7.7638      2.00000
    126      -7.7547      2.00000
    127      -7.7387      2.00000
    128      -7.7106      2.00000
    129      -7.6849      2.00000
    130      -7.6514      2.00000
    131      -7.5865      2.00000
    132      -7.5527      2.00000
    133      -7.5265      2.00000
    134      -7.4788      2.00000
    135      -7.4506      2.00000
    136      -7.4355      2.00000
    137      -7.3703      2.00000
    138      -7.3522      2.00000
    139      -7.1972      2.00000
    140      -7.0606      2.00000
    141      -6.9388      2.00000
    142      -6.6871      2.00000
    143      -6.2173      2.00000
    144      -6.0475      2.00000
    145      -5.9501      2.00000
    146      -5.8380      2.00000
    147      -5.7844      2.00000
    148      -5.7424      2.00000
    149      -5.7202      2.00000
    150      -5.6833      2.00000
    151      -5.6681      2.00000
    152      -5.6240      2.00000
    153      -5.5868      2.00000
    154      -5.5472      2.00000
    155      -5.5326      2.00000
    156      -5.4640      2.00000
    157      -5.4164      2.00000
    158      -5.3997      2.00000
    159      -5.3748      2.00000
    160      -5.3663      2.00000
    161      -5.3526      2.00000
    162      -5.3200      2.00000
    163      -5.2983      2.00000
    164      -5.2652      2.00000
    165      -5.2601      2.00000
    166      -5.2317      2.00000
    167      -5.2059      2.00000
    168      -5.1811      2.00000
    169      -5.1589      2.00000
    170      -5.1416      2.00000
    171      -5.1041      2.00000
    172      -5.0902      2.00000
    173      -5.0628      2.00000
    174      -5.0444      2.00000
    175      -5.0256      2.00000
    176      -5.0027      2.00000
    177      -4.9976      2.00000
    178      -4.9617      2.00000
    179      -4.9369      2.00000
    180      -4.8862      2.00000
    181      -4.8582      2.00000
    182      -4.8403      2.00000
    183      -4.7975      2.00000
    184      -4.7820      2.00000
    185      -4.7577      2.00000
    186      -4.7266      2.00000
    187      -4.7087      2.00000
    188      -4.6973      2.00000
    189      -4.6725      2.00000
    190      -4.6436      2.00000
    191      -4.6361      2.00000
    192      -4.6007      2.00000
    193      -4.5460      2.00000
    194      -4.5413      2.00000
    195      -4.5273      2.00000
    196      -4.5148      2.00000
    197      -4.4872      2.00000
    198      -4.4728      2.00000
    199      -4.4478      2.00000
    200      -4.4302      2.00000
    201      -4.3981      2.00000
    202      -4.3789      2.00000
    203      -4.3609      2.00000
    204      -4.3381      2.00000
    205      -4.3061      2.00000
    206      -4.2946      2.00000
    207      -4.2703      2.00000
    208      -4.2502      2.00000
    209      -4.2407      2.00000
    210      -4.2156      2.00000
    211      -4.1782      2.00000
    212      -4.1508      2.00000
    213      -4.1317      2.00000
    214      -4.1143      2.00000
    215      -4.0925      2.00000
    216      -4.0793      2.00000
    217      -4.0734      2.00000
    218      -4.0566      2.00000
    219      -3.9775      2.00000
    220      -3.9516      2.00000
    221      -3.9311      2.00000
    222      -3.8916      2.00000
    223      -3.8860      2.00000
    224      -3.8690      2.00000
    225      -3.8479      2.00000
    226      -3.8410      2.00000
    227      -3.8216      2.00000
    228      -3.8010      2.00000
    229      -3.7884      2.00000
    230      -3.7571      2.00000
    231      -3.7354      2.00000
    232      -3.7105      2.00000
    233      -3.6935      2.00000
    234      -3.6762      2.00000
    235      -3.6579      2.00000
    236      -3.6218      2.00000
    237      -3.6158      2.00000
    238      -3.5867      2.00000
    239      -3.5602      2.00000
    240      -3.5202      2.00000
    241      -3.5115      2.00000
    242      -3.4444      2.00000
    243      -3.4288      2.00000
    244      -3.3896      2.00000
    245      -3.3702      2.00000
    246      -3.3682      2.00000
    247      -3.3415      2.00000
    248      -3.3165      2.00000
    249      -3.3132      2.00000
    250      -3.2927      2.00000
    251      -3.2617      2.00000
    252      -3.2441      2.00000
    253      -3.2226      2.00000
    254      -3.1928      2.00000
    255      -3.1733      2.00000
    256      -3.1521      2.00000
    257      -3.1297      2.00000
    258      -3.0985      2.00000
    259      -3.0961      2.00000
    260      -3.0776      2.00000
    261      -3.0678      2.00000
    262      -3.0393      2.00000
    263      -3.0154      2.00000
    264      -3.0101      2.00000
    265      -2.9999      2.00000
    266      -2.9451      2.00000
    267      -2.9215      2.00000
    268      -2.8990      2.00000
    269      -2.8845      2.00000
    270      -2.8097      2.00000
    271      -2.7936      2.00000
    272      -2.7537      2.00000
    273      -2.6788      2.00000
    274      -2.6486      2.00000
    275      -2.6008      2.00000
    276      -2.5328      2.00000
    277      -2.5292      2.00000
    278      -2.4918      2.00000
    279      -2.4827      2.00000
    280      -1.3518      1.99906
    281       2.7801     -0.00000
    282       3.5630     -0.00000
    283       3.6466     -0.00000
    284       3.7285     -0.00000
    285       3.9677     -0.00000
    286       4.1840      0.00000
    287       4.3372      0.00000
    288       4.6966      0.00000
    289       4.7383      0.00000
    290       4.7551      0.00000
    291       4.8065      0.00000
    292       4.8193      0.00000
    293       4.9078      0.00000
    294       5.1111      0.00000
    295       5.1941      0.00000
    296       5.2903      0.00000
    297       5.3703      0.00000
    298       5.4884      0.00000
    299       5.5368      0.00000
    300       5.6143      0.00000
    301       5.6579      0.00000
    302       5.7348      0.00000
    303       5.7549      0.00000
    304       5.7922      0.00000
    305       5.8427      0.00000
    306       5.9116      0.00000
    307       5.9640      0.00000
    308       6.0017      0.00000
    309       6.0648      0.00000
    310       6.1133      0.00000
    311       6.1316      0.00000
    312       6.1720      0.00000
    313       6.2354      0.00000
    314       6.2954      0.00000
    315       6.3531      0.00000
    316       6.3763      0.00000
    317       6.4016      0.00000
    318       6.4362      0.00000
    319       6.5173      0.00000
    320       6.5389      0.00000
    321       6.5505      0.00000
    322       6.5686      0.00000
    323       6.6047      0.00000
    324       6.6218      0.00000
    325       6.6364      0.00000
    326       6.6792      0.00000
    327       6.7249      0.00000
    328       6.7560      0.00000
    329       6.7684      0.00000
    330       6.7859      0.00000
    331       6.8190      0.00000
    332       6.8381      0.00000
    333       6.8618      0.00000
    334       6.8873      0.00000
    335       6.9032      0.00000
    336       6.9400      0.00000
    337       6.9454      0.00000
    338       6.9795      0.00000
    339       6.9872      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4490      2.00000
      2     -21.8985      2.00000
      3     -21.8300      2.00000
      4     -21.7688      2.00000
      5     -21.7395      2.00000
      6     -21.5881      2.00000
      7     -21.5642      2.00000
      8     -21.5027      2.00000
      9     -21.4571      2.00000
     10     -21.3882      2.00000
     11     -21.3816      2.00000
     12     -21.3489      2.00000
     13     -21.3086      2.00000
     14     -21.2955      2.00000
     15     -21.2773      2.00000
     16     -21.2453      2.00000
     17     -21.2236      2.00000
     18     -21.1121      2.00000
     19     -21.0360      2.00000
     20     -20.9815      2.00000
     21     -20.8985      2.00000
     22     -20.8653      2.00000
     23     -20.8107      2.00000
     24     -20.7701      2.00000
     25     -20.7204      2.00000
     26     -20.7095      2.00000
     27     -20.6483      2.00000
     28     -20.5929      2.00000
     29     -20.5890      2.00000
     30     -20.5587      2.00000
     31     -20.5071      2.00000
     32     -20.4295      2.00000
     33     -20.4261      2.00000
     34     -20.3898      2.00000
     35     -20.3412      2.00000
     36     -20.2780      2.00000
     37     -20.2541      2.00000
     38     -20.2501      2.00000
     39     -20.2308      2.00000
     40     -20.2138      2.00000
     41     -20.1739      2.00000
     42     -20.1346      2.00000
     43     -20.0900      2.00000
     44     -20.0602      2.00000
     45     -20.0550      2.00000
     46     -20.0228      2.00000
     47     -20.0138      2.00000
     48     -19.9744      2.00000
     49     -19.9628      2.00000
     50     -19.9263      2.00000
     51     -19.9177      2.00000
     52     -19.9075      2.00000
     53     -19.9037      2.00000
     54     -19.8860      2.00000
     55     -19.8702      2.00000
     56     -19.8564      2.00000
     57     -19.8473      2.00000
     58     -19.8110      2.00000
     59     -19.8047      2.00000
     60     -19.7927      2.00000
     61     -19.7747      2.00000
     62     -19.7572      2.00000
     63     -19.7049      2.00000
     64     -19.6829      2.00000
     65     -19.6657      2.00000
     66     -19.6451      2.00000
     67     -19.6352      2.00000
     68     -19.6080      2.00000
     69     -19.5429      2.00000
     70     -19.2139      2.00000
     71     -11.5636      2.00000
     72     -11.4629      2.00000
     73     -11.2431      2.00000
     74     -11.0761      2.00000
     75     -10.9113      2.00000
     76     -10.9062      2.00000
     77     -10.7669      2.00000
     78     -10.6861      2.00000
     79     -10.6203      2.00000
     80     -10.5471      2.00000
     81     -10.5388      2.00000
     82     -10.5135      2.00000
     83     -10.4828      2.00000
     84     -10.4746      2.00000
     85      -9.9827      2.00000
     86      -9.9629      2.00000
     87      -9.9356      2.00000
     88      -9.8748      2.00000
     89      -9.4445      2.00000
     90      -9.3580      2.00000
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    339       7.0502      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
 19.214  26.812  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.812  37.420  -0.003  -0.000  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.989  -0.000   0.000
 -0.000  -0.000  -0.000   4.284  -0.000  -0.000   7.989  -0.000
 -0.001  -0.002   0.000  -0.000   4.284   0.000  -0.000   7.989
 -0.004  -0.005   7.989  -0.000   0.000  14.910  -0.001   0.000
 -0.000  -0.001  -0.000   7.989  -0.000  -0.001  14.909  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.910
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.198   0.017   0.076  -0.081  -0.008  -0.034
 -7.077   3.881  -0.117  -0.012  -0.042   0.046   0.005   0.019
  0.198  -0.117   5.979   0.060  -0.120  -1.968  -0.015   0.046
  0.017  -0.012   0.060   6.441   0.021  -0.015  -2.147  -0.009
  0.076  -0.042  -0.120   0.021   5.977   0.046  -0.009  -1.965
 -0.081   0.046  -1.968  -0.015   0.046   0.668   0.005  -0.018
 -0.008   0.005  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57668.82357 57557.02057-69130.67713   -42.04417   398.64823  -159.03281
  Hartree 67602.60461 67259.10995-56847.77043    10.52325   444.32468  -100.78279
  E(xc)   -2611.25978 -2609.98278 -2611.32954     0.69483    -0.14500    -0.47459
  Local  ************************118075.86968    47.37013  -864.11342   225.10657
  n-local  -801.07841  -794.60163  -782.23461   -10.20380    -5.20981     1.28213
  augment   335.31537   332.25893   329.88127     0.21219     1.91948     1.98366
  Kinetic 10530.61609 10482.09304 10443.95926     2.23202    29.31778    27.85010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1409538    -22.1418330    -38.7042999      8.7844592      4.7419445     -4.0677478
  in kB      -12.3456286    -15.9474700    -27.8764483      6.3269332      3.4153458     -2.9297613
  external PRESSURE =     -18.7231823 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
 -----------------------------------------------------------------------------------------------
   0.469E+01 0.111E+02 0.734E+02   -.421E+01 -.103E+02 -.733E+02   -.463E+00 -.751E+00 -.141E-01   -.585E-04 -.111E-03 -.210E-03
   0.241E+01 0.782E+01 0.231E+03   -.256E+01 -.761E+01 -.231E+03   0.791E-01 -.260E+00 -.307E+00   0.115E-04 -.353E-04 0.204E-03
   0.463E+02 0.573E+02 -.453E+03   -.459E+02 -.585E+02 0.453E+03   -.454E+00 0.113E+01 -.210E+00   0.500E-04 -.205E-03 0.441E-03
   0.237E+01 -.912E+01 0.508E+03   -.270E+01 0.118E+02 -.509E+03   0.321E+00 -.271E+01 0.147E+01   -.426E-04 -.129E-04 0.183E-03
   0.171E+02 -.117E+01 -.771E+02   -.143E+02 0.238E+01 0.776E+02   -.280E+01 -.707E+00 -.111E+01   -.877E-04 -.166E-04 -.325E-03
   0.819E+01 0.275E+00 0.375E+03   -.801E+01 -.937E-01 -.376E+03   -.195E+00 -.161E+00 0.293E+00   -.249E-04 -.640E-04 0.476E-03
   -.463E+01 0.347E+01 -.211E+03   -.166E+01 -.940E+00 0.213E+03   0.629E+01 -.257E+01 -.118E+01   -.311E-04 0.101E-04 -.886E-04
   -.419E+00 -.222E-01 0.741E+02   0.308E+00 -.146E+00 -.739E+02   0.105E-01 -.303E-01 0.230E-01   -.234E-04 0.973E-04 -.153E-03
   -.214E+00 0.560E+01 0.228E+03   0.964E-01 -.524E+01 -.227E+03   0.952E-01 -.352E+00 -.259E+00   0.118E-05 0.266E-04 0.236E-03
   0.273E+02 -.689E+02 -.457E+03   -.295E+02 0.674E+02 0.455E+03   0.238E+01 0.152E+01 0.213E+01   -.476E-04 0.262E-03 0.636E-03
   0.316E+01 -.145E+02 0.509E+03   -.339E+01 0.171E+02 -.511E+03   0.230E+00 -.262E+01 0.161E+01   -.672E-04 0.230E-03 0.549E-04
   0.918E+01 0.204E+01 -.105E+03   -.867E+01 -.265E+01 0.104E+03   -.933E-02 0.354E+00 0.112E+01   -.979E-04 0.374E-04 -.301E-03
   0.666E+01 -.217E+01 0.374E+03   -.660E+01 0.216E+01 -.374E+03   -.737E-01 -.225E-01 0.375E+00   -.415E-04 0.733E-04 0.459E-03
   0.658E+01 0.248E+02 -.269E+03   -.573E+01 -.231E+02 0.271E+03   -.819E+00 -.171E+01 -.154E+01   0.537E-04 0.213E-05 -.226E-04
   -.389E+01 -.159E+01 0.817E+02   0.395E+01 0.113E+01 -.822E+02   -.402E-01 0.419E+00 0.250E+00   0.580E-04 -.109E-03 -.218E-03
   -.659E+01 0.636E+01 0.227E+03   0.658E+01 -.608E+01 -.227E+03   0.852E-01 -.311E+00 0.249E+00   0.323E-05 -.202E-04 0.219E-03
   -.470E+02 0.875E+02 -.493E+03   0.440E+02 -.837E+02 0.490E+03   0.296E+01 -.380E+01 0.242E+01   -.115E-04 -.119E-03 0.233E-03
   -.590E+01 -.432E+01 0.511E+03   0.551E+01 0.712E+01 -.513E+03   0.429E+00 -.282E+01 0.157E+01   -.201E-04 -.497E-04 0.261E-03
   0.169E+01 -.167E+02 -.634E+02   -.232E+01 0.179E+02 0.630E+02   0.354E+00 -.371E+00 0.180E+00   0.958E-04 0.311E-04 -.390E-03
   -.130E+01 0.710E+00 0.381E+03   0.133E+01 -.679E+00 -.381E+03   -.181E-01 0.294E-01 -.331E+00   0.601E-04 -.944E-04 0.464E-03
   -.125E+02 -.231E+02 -.227E+03   0.152E+02 0.228E+02 0.226E+03   -.264E+01 0.244E+00 0.171E+01   0.609E-04 0.240E-04 -.117E-03
   -.263E+01 -.856E+01 0.750E+02   0.245E+01 0.758E+01 -.747E+02   0.121E+00 0.908E+00 -.207E+00   0.227E-04 0.673E-04 -.120E-03
   -.113E+00 0.448E+01 0.232E+03   0.480E+00 -.427E+01 -.233E+03   -.312E+00 -.195E+00 0.248E+00   0.646E-05 0.272E-04 0.242E-03
   -.435E+02 -.766E+02 -.476E+03   0.388E+02 0.778E+02 0.480E+03   0.457E+01 -.133E+01 -.348E+01   -.581E-04 0.147E-03 0.571E-03
   -.664E+01 -.679E+01 0.512E+03   0.612E+01 0.958E+01 -.514E+03   0.567E+00 -.279E+01 0.160E+01   -.254E-04 0.229E-03 0.168E-03
   -.312E+01 0.399E+01 -.102E+03   0.205E+01 -.551E+01 0.101E+03   0.138E+01 0.861E+00 0.233E+01   0.764E-04 -.278E-04 -.300E-03
   -.268E+01 -.643E+01 0.385E+03   0.247E+01 0.607E+01 -.385E+03   0.216E+00 0.366E+00 -.681E-01   0.639E-04 0.943E-04 0.444E-03
   -.255E+02 0.130E+02 -.280E+03   0.230E+02 -.141E+02 0.279E+03   0.253E+01 0.997E+00 0.917E+00   -.285E-04 -.250E-04 -.708E-04
   -.268E+02 0.214E+02 -.553E+03   0.305E+02 -.211E+02 0.550E+03   -.372E+01 -.195E+00 0.234E+01   0.708E-04 0.141E-03 0.640E-03
   -.655E+01 0.743E+02 -.568E+03   0.402E+01 -.726E+02 0.565E+03   0.257E+01 -.179E+01 0.244E+01   -.769E-04 -.837E-04 0.735E-03
   0.193E+02 -.233E+02 -.567E+03   -.153E+02 0.225E+02 0.564E+03   -.452E+01 0.828E+00 0.258E+01   -.414E-04 0.159E-03 0.970E-03
   0.766E+02 -.483E+02 0.903E+03   -.964E+02 0.413E+02 -.928E+03   0.198E+02 0.690E+01 0.256E+02   0.234E-05 -.281E-03 -.272E-03
   0.511E+02 -.243E+02 -.116E+03   -.615E+02 0.365E+02 0.129E+03   0.103E+02 -.122E+02 -.127E+02   -.259E-03 -.220E-03 -.375E-03
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.172E+01 -.247E+00   -.158E-04 -.106E-03 0.563E-03
   0.878E+02 0.992E+02 -.341E+03   -.961E+02 -.109E+03 0.322E+03   0.828E+01 0.996E+01 0.186E+02   -.128E-03 -.472E-03 0.208E-03
   -.378E+02 0.794E+02 0.863E+03   0.313E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.541E-04 -.105E-03 -.451E-03
   -.620E+02 -.290E+02 0.697E+02   0.804E+02 0.386E+02 -.787E+02   -.184E+02 -.975E+01 0.894E+01   -.201E-03 -.191E-03 -.476E-03
   -.856E+02 0.648E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.665E-01   0.139E-04 -.113E-03 0.612E-03
   0.380E+02 -.268E+02 -.615E+03   -.308E+02 0.131E+02 0.631E+03   -.723E+01 0.136E+02 -.160E+02   -.182E-04 0.223E-03 0.619E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.437E+01   -.639E-04 -.393E-04 0.585E-03
   0.647E+02 -.959E+01 -.900E+02   -.786E+02 0.667E+01 0.743E+02   0.134E+02 0.228E+01 0.168E+02   0.226E-03 -.233E-04 -.758E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.443E+01   -.103E-03 -.129E-03 0.531E-03
   0.487E+02 -.904E+02 -.327E+03   -.539E+02 0.108E+03 0.343E+03   0.518E+01 -.172E+02 -.163E+02   -.273E-03 -.427E-04 -.416E-03
   -.212E+02 0.978E+02 0.159E+03   0.280E+02 -.119E+03 -.150E+03   -.681E+01 0.217E+02 -.898E+01   -.519E-05 -.990E-04 -.898E-04
   0.807E+02 0.889E+02 -.860E+03   -.837E+02 -.722E+02 0.890E+03   0.296E+01 -.167E+02 -.307E+02   0.135E-03 -.379E-03 0.618E-03
   -.257E+02 -.454E+02 0.303E+03   0.322E+02 0.585E+02 -.314E+03   -.654E+01 -.131E+02 0.107E+02   -.609E-04 -.195E-03 0.131E-03
   -.577E+02 0.110E+03 -.950E+03   0.610E+02 -.117E+03 0.973E+03   -.334E+01 0.711E+01 -.227E+02   -.125E-04 0.171E-03 0.640E-03
   0.899E+02 -.467E+02 0.892E+03   -.116E+03 0.423E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.179E-03 -.349E-03 0.757E-04
   0.719E+02 -.458E+02 -.699E+02   -.873E+02 0.550E+02 0.792E+02   0.151E+02 -.902E+01 -.973E+01   -.140E-03 0.198E-03 -.432E-03
   0.103E+03 -.264E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.151E+01 -.438E+00   -.759E-05 0.127E-03 0.606E-03
   -.657E+02 -.166E+02 -.444E+03   0.833E+02 0.550E+01 0.433E+03   -.176E+02 0.112E+02 0.111E+02   0.483E-04 0.488E-03 0.221E-03
   -.458E+02 0.852E+02 0.860E+03   0.400E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.104E-03 0.391E-03 -.547E-03
   -.518E+02 -.408E+02 0.582E+02   0.663E+02 0.514E+02 -.691E+02   -.146E+02 -.104E+02 0.109E+02   -.174E-03 0.217E-03 -.215E-03
   -.891E+02 0.392E+01 0.447E+03   0.111E+03 -.564E+01 -.447E+03   -.219E+02 0.170E+01 -.194E+00   0.331E-05 0.544E-04 0.654E-03
   -.640E+02 0.775E+02 -.698E+03   0.845E+02 -.855E+02 0.715E+03   -.205E+02 0.794E+01 -.171E+02   -.332E-04 -.951E-04 0.496E-03
   0.997E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.223E+01 0.232E+02 0.247E+01   -.693E-04 0.266E-03 0.555E-03
   0.494E+02 0.306E+02 -.143E+03   -.615E+02 -.340E+02 0.126E+03   0.122E+02 0.332E+01 0.172E+02   0.139E-03 0.803E-04 -.354E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.376E+01   -.159E-03 0.116E-03 0.449E-03
   0.582E+02 0.166E+02 -.404E+03   -.697E+02 -.151E+02 0.420E+03   0.115E+02 -.157E+01 -.164E+02   -.166E-03 0.104E-03 -.256E-03
   -.354E+02 0.764E+02 0.131E+03   0.448E+02 -.955E+02 -.117E+03   -.935E+01 0.191E+02 -.132E+02   0.182E-04 0.113E-03 -.967E-04
   -.413E+02 -.395E+02 0.345E+03   0.522E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.105E-04 0.756E-04 0.265E-03
   -.105E+03 -.629E+02 -.945E+03   0.116E+03 0.697E+02 0.969E+03   -.101E+02 -.672E+01 -.241E+02   0.705E-04 0.170E-03 0.134E-02
   0.685E+02 -.479E+02 0.909E+03   -.899E+02 0.413E+02 -.934E+03   0.214E+02 0.664E+01 0.249E+02   0.412E-04 -.227E-03 -.127E-03
   0.535E+02 -.171E+02 -.116E+03   -.666E+02 0.309E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.285E-03 -.255E-03 -.523E-03
   0.599E+02 0.410E+02 0.545E+03   -.761E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.819E-04 -.108E-03 0.680E-03
   -.217E+02 0.111E+03 -.348E+03   0.116E+02 -.126E+03 0.329E+03   0.101E+02 0.146E+02 0.189E+02   0.293E-03 -.309E-03 -.317E-04
   -.578E+02 0.823E+02 0.856E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.283E-03 -.140E-03 -.317E-03
   -.786E+02 -.455E+02 0.118E+03   0.967E+02 0.569E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.774E-04 -.165E-03 -.446E-03
   -.328E+02 0.437E+02 0.344E+03   0.400E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   0.213E-04 -.131E-03 0.462E-03
   -.798E+02 -.106E+03 -.494E+03   0.893E+02 0.130E+03 0.488E+03   -.948E+01 -.239E+02 0.591E+01   -.147E-03 -.810E-04 0.411E-03
   0.368E-01 0.701E+02 0.696E+03   0.389E+00 -.869E+02 -.700E+03   -.376E+00 0.168E+02 0.367E+01   0.723E-04 -.133E-03 0.521E-03
   0.596E+01 0.623E+02 -.127E+03   -.102E+02 -.785E+02 0.113E+03   0.535E+01 0.158E+02 0.123E+02   -.273E-03 -.203E-03 -.176E-03
   0.543E+01 -.823E+02 0.643E+03   -.825E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.488E+01   0.552E-04 -.188E-03 0.644E-03
   -.102E+02 -.145E+03 -.316E+03   0.277E+01 0.166E+03 0.330E+03   0.741E+01 -.211E+02 -.138E+02   0.348E-03 0.144E-04 -.377E-03
   -.314E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.525E+01 0.152E+02 -.118E+02   -.197E-04 -.599E-04 0.619E-04
   0.111E+02 0.210E+03 -.909E+03   -.167E+02 -.233E+03 0.925E+03   0.548E+01 0.232E+02 -.163E+02   -.656E-04 -.345E-03 0.759E-03
   -.144E+02 -.615E+02 0.290E+03   0.178E+02 0.778E+02 -.299E+03   -.333E+01 -.163E+02 0.905E+01   0.839E-04 -.140E-03 0.130E-03
   0.750E+02 0.122E+03 -.100E+04   -.880E+02 -.124E+03 0.103E+04   0.130E+02 0.280E+01 -.304E+02   0.105E-03 -.441E-03 0.128E-02
   0.705E+02 -.469E+02 0.905E+03   -.926E+02 0.410E+02 -.929E+03   0.222E+02 0.589E+01 0.240E+02   -.389E-04 -.383E-03 0.159E-03
   0.469E+02 -.594E+02 -.110E+03   -.580E+02 0.716E+02 0.125E+03   0.109E+02 -.121E+02 -.154E+02   0.237E-03 0.240E-03 -.554E-03
   0.622E+02 0.447E+02 0.564E+03   -.781E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.672E-04 0.916E-04 0.743E-03
   -.302E+02 0.457E+01 -.492E+03   0.327E+02 -.202E+02 0.481E+03   -.233E+01 0.156E+02 0.111E+02   -.927E-04 0.353E-03 0.478E-03
   -.553E+02 0.821E+02 0.856E+03   0.509E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.193E-03 0.407E-03 -.308E-03
   -.601E+02 -.361E+02 0.814E+02   0.751E+02 0.482E+02 -.944E+02   -.151E+02 -.119E+02 0.129E+02   0.234E-04 0.165E-03 -.121E-03
   -.509E+02 0.349E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.466E-04 0.116E-03 0.519E-03
   -.107E+03 0.596E+02 -.651E+03   0.125E+03 -.678E+02 0.659E+03   -.180E+02 0.822E+01 -.803E+01   -.112E-03 -.221E-03 0.168E-03
   0.454E+01 0.491E+02 0.702E+03   -.460E+01 -.641E+02 -.705E+03   0.119E+00 0.150E+02 0.388E+01   0.888E-04 0.313E-03 0.414E-03
   0.421E+02 0.631E+02 -.179E+03   -.557E+02 -.775E+02 0.163E+03   0.129E+02 0.149E+02 0.173E+02   -.324E-04 0.242E-03 -.395E-03
   0.111E+01 -.922E+02 0.655E+03   -.328E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.805E-04 0.144E-03 0.507E-03
   0.249E+02 0.170E+02 -.388E+03   -.353E+02 -.108E+02 0.401E+03   0.105E+02 -.616E+01 -.124E+02   0.195E-03 -.165E-04 -.192E-03
   -.363E+02 0.226E+02 0.128E+03   0.461E+02 -.301E+02 -.113E+03   -.976E+01 0.742E+01 -.144E+02   -.574E-04 0.123E-03 0.600E-04
   0.315E+02 -.928E+02 -.621E+03   -.424E+02 0.923E+02 0.598E+03   0.113E+02 0.385E+00 0.232E+02   0.180E-03 0.502E-03 0.113E-02
   -.229E+02 -.528E+02 0.302E+03   0.286E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.631E-04 0.115E-03 0.279E-03
   0.940E+02 -.146E+03 -.838E+03   -.103E+03 0.158E+03 0.852E+03   0.928E+01 -.116E+02 -.137E+02   -.168E-03 0.560E-03 0.152E-02
   0.136E+02 0.105E+03 -.954E+03   -.146E+02 -.111E+03 0.974E+03   0.128E+01 0.580E+01 -.201E+02   -.212E-04 -.482E-04 0.151E-02
   0.189E+01 0.621E+01 -.484E+03   -.229E+02 0.177E+02 0.476E+03   0.210E+02 -.240E+02 0.765E+01   0.277E-03 -.310E-03 0.461E-03
   -.812E+02 -.162E+03 -.948E+03   0.107E+03 0.155E+03 0.976E+03   -.262E+02 0.710E+01 -.281E+02   -.347E-03 -.256E-03 0.647E-03
   -.914E+02 0.776E+01 -.924E+03   0.114E+03 0.233E+02 0.934E+03   -.221E+02 -.311E+02 -.104E+02   -.187E-03 0.160E-03 0.168E-02
   0.962E+02 -.157E+03 -.728E+03   -.104E+03 0.183E+03 0.706E+03   0.809E+01 -.260E+02 0.223E+02   -.664E-04 0.363E-03 0.123E-02
   -.612E+02 0.121E+02 -.931E+03   0.380E+02 -.188E+02 0.959E+03   0.229E+02 0.700E+01 -.290E+02   -.870E-04 0.128E-03 0.135E-02
   0.142E+03 -.108E+03 -.777E+03   -.177E+03 0.115E+03 0.805E+03   0.350E+02 -.690E+01 -.260E+02   -.683E-03 0.222E-03 0.121E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.533E+00   -.291E-04 -.984E-04 -.502E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.124E-04 -.180E-04 -.158E-03
   -.197E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   -.918E-05 -.412E-04 -.168E-04
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.186E-04 0.726E-04 -.206E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.633E-05 -.741E-04 -.288E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.352E-04 -.366E-04 -.107E-03
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.238E-04 -.371E-04 0.524E-05
   -.419E+02 -.148E+02 0.211E+03   0.452E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.333E-04 0.814E-04 -.148E-03
   -.326E+02 0.403E+02 -.278E+02   0.382E+02 -.435E+02 0.234E+02   -.566E+01 0.316E+01 0.438E+01   0.402E-04 -.599E-04 -.820E-05
   0.455E+02 0.553E+02 -.960E+02   -.514E+02 -.601E+02 0.927E+02   0.582E+01 0.472E+01 0.332E+01   -.781E-05 -.727E-04 0.487E-04
   0.469E+02 -.762E+02 -.146E+03   -.519E+02 0.828E+02 0.145E+03   0.496E+01 -.663E+01 0.526E+00   -.770E-04 -.488E-04 0.121E-03
   -.240E+02 0.750E+02 -.162E+03   0.264E+02 -.828E+02 0.163E+03   -.238E+01 0.777E+01 -.470E+00   0.193E-04 0.380E-04 0.252E-03
   0.381E+02 -.152E+01 -.193E+03   -.430E+02 -.134E+01 0.199E+03   0.508E+01 0.277E+01 -.597E+01   0.172E-04 0.447E-04 0.258E-03
   -.922E+02 -.118E+02 -.153E+03   0.100E+03 0.132E+02 0.153E+03   -.819E+01 -.125E+01 -.368E+00   -.308E-04 0.250E-04 0.167E-03
   -.548E+02 0.140E+01 -.153E+03   0.612E+02 -.318E+01 0.155E+03   -.708E+01 0.205E+01 -.284E+01   -.137E-03 0.309E-04 0.130E-03
   0.250E+02 -.372E+02 -.735E+02   -.255E+02 0.382E+02 0.634E+02   0.534E+00 -.710E+00 0.896E+01   -.893E-04 0.666E-04 0.301E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.459E+02 0.986E+02   0.249E-12 0.568E-13 0.298E-11   0.137E+03 0.460E+02 -.986E+02   -.491E-03 0.610E-03 0.258E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.022183      0.091056      0.052207
      3.62532      1.19678      7.19420        -0.070608     -0.051985     -0.081907
      2.93721      0.84954     14.25189        -0.032964      0.009959      0.055283
      0.96230      3.86229      3.50492        -0.005616     -0.035421     -0.030345
      0.89405      3.71081     10.83523        -0.052479      0.506384     -0.554825
      3.40850      3.60253      5.35461        -0.014718      0.018486     -0.088301
      3.35160      3.37647     12.56582         0.000061     -0.042989      0.045008
      1.23929      6.13935      8.94711        -0.100829     -0.199003      0.206511
      3.68274      6.07182      7.18273        -0.022775     -0.000246      0.029786
      3.27120      5.74141     14.49908         0.201934      0.038216      0.385574
      1.08982      8.71998      3.43246        -0.000882     -0.011022     -0.047036
      0.84398      8.52481     10.85858         0.500115     -0.260076      0.028841
      3.48793      8.48349      5.35145        -0.013652     -0.032077     -0.094423
      3.36781      8.15862     12.63944         0.027308     -0.017269      0.032681
      6.07189      1.67656      9.05853         0.016716     -0.048083     -0.209348
      8.45604      0.95268      7.21879         0.067716     -0.032115     -0.115704
      7.92374      1.19877     14.45596        -0.093780      0.000587      0.009555
      5.79779      3.58460      3.47826         0.036043     -0.019594     -0.022419
      5.83046      4.12716     10.79817        -0.283759      0.850062     -0.243683
      8.23616      3.37556      5.37470         0.017925      0.059039     -0.093360
      8.15491      3.44566     12.55453         0.013721     -0.027156      0.036103
      6.14379      6.60354      9.02142        -0.062050     -0.075691      0.109009
      8.51838      5.88055      7.14556         0.054674      0.021193      0.018194
      7.99590      6.40970     15.24311        -0.072479     -0.125143     -0.089817
      5.86898      8.46188      3.45629         0.038018     -0.000901     -0.005189
      5.73321      9.00119     10.85066         0.314583     -0.651407      0.534980
      8.33456      8.27454      5.30321         0.004343      0.004191     -0.118162
      8.18741      8.35489     12.75776         0.000753     -0.050674      0.036219
      9.40960      3.77105     15.24378         0.038032      0.066748      0.038842
      5.26151      2.09692     15.20363         0.031729     -0.068254     -0.007893
      5.61279      4.94659     16.33628        -0.459573      0.072655     -0.499520
      0.68013      0.15666      2.41968        -0.009909     -0.017856      0.021185
      0.77674      0.28839     10.27115        -0.103056     -0.027011      0.007120
      2.92021      2.35439      6.28671         0.004711      0.004632      0.039599
      2.94156      1.81907     12.93522        -0.072007     -0.042104     -0.116798
      1.48725      2.62644      2.51923         0.005907      0.039681      0.012944
      1.50449      2.70336      9.72062        -0.027652     -0.160418     -0.068248
      4.05737      4.77897      6.27447         0.023543     -0.071781     -0.005402
      3.49332      4.24428     13.94318        -0.069810     -0.095936     -0.157500
      4.51547      3.01862      4.31122         0.029049     -0.022249      0.014319
      4.35234      3.66185     11.25916        -0.461971     -0.647117      1.171182
      2.15280      4.25210      4.55288        -0.036898      0.019770      0.022371
      1.91879      3.96557     12.03357        -0.019876      0.002266     -0.037118
      2.58763      0.69299      8.34567         0.017022     -0.004557     -0.008867
      1.45940      0.70017     14.91886        -0.051698     -0.002176     -0.020739
      0.11914      1.41836      7.87318        -0.028077      0.024108     -0.012778
      8.72466      2.25872     15.43017         0.027609      0.021564      0.032618
      0.47749      5.07869      2.56876        -0.005136     -0.016380      0.026506
      0.67346      5.14452     10.10211        -0.269326      0.149581     -0.442318
      2.98699      7.24018      6.28258        -0.014132      0.046644     -0.004538
      3.75435      6.71266     13.26905         0.039961      0.059118     -0.154323
      1.59822      7.43957      2.49717         0.003278      0.000624      0.022385
      1.38621      7.59228      9.65365        -0.051254      0.124127      0.004383
      4.09230      9.67716      6.28416         0.019766     -0.024735      0.026927
      3.65568      9.20057     13.85244        -0.001181     -0.053970     -0.070459
      4.62673      7.89546      4.34654         0.011550      0.003138      0.033773
      4.26854      8.48829     11.32903         0.179295     -0.064817     -0.057050
      2.25809      9.11915      4.50065        -0.016009      0.025597      0.034273
      1.81688      8.39023     12.17025        -0.017584     -0.074731     -0.031713
      2.68258      5.63446      8.39551         0.058791      0.019347     -0.062849
      0.26254      6.26723      7.65904        -0.009743      0.059894     -0.073851
      9.01025      5.24276     15.91879        -0.014240      0.114938     -0.008354
      5.41966      9.63397      2.44706         0.011505     -0.016316      0.014552
      5.59094      0.79048     10.34187         0.075198     -0.050916      0.241377
      7.94797      1.90773      6.00750        -0.025053      0.021518      0.044628
      7.64282      1.95869     13.02773         0.041879      0.059337      0.005387
      6.32127      2.31611      2.53522        -0.017130      0.023843      0.011276
      6.40232      3.17232      9.60885         0.079857     -0.056317      0.192087
      8.54868      4.34355      6.64167        -0.012214     -0.087529     -0.030191
      8.97966      4.18219     13.72497         0.034644      0.000043     -0.021546
      9.48451      3.21744      4.35364         0.049471     -0.033856      0.004382
      9.20524      3.18990     11.41077         1.119988     -0.325849     -1.757133
      6.96219      3.95791      4.55639        -0.039469      0.012352      0.018031
      6.86496      4.24990     12.04997         0.001157      0.027902      0.000073
      7.37668      0.95853      8.42851        -0.087325      0.025897      0.083349
      6.50423      0.98202     15.26282        -0.077417     -0.055334     -0.086181
      4.93530      1.82047      7.91530         0.074234      0.016022      0.088513
      3.81672      1.43027     15.51102         0.086842      0.060932     -0.096278
      5.38295      4.77343      2.47535        -0.005294     -0.004012     -0.004670
      5.71103      5.65066     10.26152        -0.199171      0.060441     -0.336014
      8.03299      6.78748      5.88898        -0.031951      0.038129      0.006255
      8.17735      7.01098     13.70743         0.132664      0.010461      0.095667
      6.36138      7.17899      2.51733         0.011462      0.019255      0.014933
      6.30128      8.10329      9.62575        -0.002602      0.119094     -0.054351
      8.65088      9.21306      6.59520         0.011762     -0.022403      0.024600
      8.62507      9.54184     13.91628         0.040261      0.016030     -0.019238
      9.58184      8.14126      4.28272         0.059066     -0.027352      0.019831
      9.10970      8.08260     11.38462        -0.685076      0.476289      1.644266
      7.06457      8.87128      4.48811        -0.053548      0.040650      0.002129
      6.73971      8.83721     12.16206         0.050160      0.010313      0.037284
      7.54638      6.06967      8.42733        -0.023177     -0.008631     -0.001029
      6.56224      5.63687     15.21038         0.459992     -0.072651     -0.328438
      5.05150      6.64868      7.82851         0.007950      0.020690     -0.042507
      4.18955      5.70666     15.89048         0.149599     -0.069167      0.052972
      5.42418      3.33837     16.21224         0.306824     -0.192276     -0.117142
      5.27457      2.61573     13.63378        -0.023313     -0.168396      0.042138
      8.08641      7.59171     16.37666         0.001947     -0.126051     -0.100228
      1.18597      3.56345     15.76088         0.055982     -0.033201     -0.025181
      1.78056      6.30883     14.81397        -0.025773      0.109905      0.003401
      6.32524      5.05357     17.82581        -0.303495      0.342969     -0.104627
      4.01695      6.25892     18.40920        -0.066447      0.043769      2.723452
      0.98784      1.10046      2.51593         0.003469     -0.015503     -0.014459
      1.92887      2.91052      1.70251         0.007558     -0.015774     -0.006698
      0.91756      5.97300      2.56970         0.010246      0.009302     -0.012120
      2.02938      7.68826      1.66312         0.000491     -0.016344      0.003701
      5.75480      0.82636      2.53414         0.003864     -0.013892     -0.029008
      6.69750      2.58163      1.68004         0.000468     -0.011785      0.000533
      5.75744      5.69562      2.54052         0.013660      0.016356     -0.012000
      6.75099      7.43171      1.66419         0.004793     -0.020236      0.003560
      5.99594      2.20650     13.10640         0.005305     -0.026119     -0.073372
      0.77990      0.13929     14.50057        -0.084706     -0.054061     -0.017893
      7.49486      8.35743     16.28436         0.010382      0.005251      0.005941
      1.45063      2.62108     15.80287         0.027073      0.001647      0.006055
      1.20330      5.96540     15.51657         0.184674     -0.090698      0.199869
      7.28581      5.20469     17.83435         0.030906      0.149335     -0.039396
      4.91616      6.00526     18.72767        -0.625944      0.260173     -0.507580
      4.00966      6.31982     17.46333        -0.016840      0.238096     -1.206502
 -----------------------------------------------------------------------------------
    total drift:                                0.027152      0.109469      0.049131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.3707526318 eV

  energy  without entropy=     -846.3823485479  energy(sigma->0) =     -846.37461794
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.633   0.992   0.509   2.134
    4        0.627   0.982   0.503   2.113
    5        0.624   0.996   0.529   2.149
    6        0.619   0.975   0.509   2.103
    7        0.606   0.929   0.476   2.011
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.620   0.966   0.494   2.080
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.513   2.111
   13        0.619   0.975   0.508   2.102
   14        0.622   0.980   0.511   2.113
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.051
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.227
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.941   0.464   2.024
   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   0.900   0.439   1.940
   29        0.624   0.960   0.477   2.062
   30        0.629   0.981   0.497   2.107
   31        0.620   0.954   0.478   2.052
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.235   2.982   0.006   4.223
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   3.006   0.006   4.248
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.249
   44        1.235   2.991   0.006   4.232
   45        1.240   2.972   0.010   4.222
   46        1.230   3.004   0.005   4.240
   47        1.236   2.963   0.006   4.205
   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        1.234   2.988   0.006   4.228
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.991   0.007   4.239
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.989   0.005   4.227
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.947   0.006   4.194
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.243   2.990   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   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   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        1.240   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.245   2.970   0.008   4.223
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.972   0.005   4.206
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.239   2.959   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.981   0.004   4.215
   91        1.231   3.008   0.005   4.244
   92        1.240   2.989   0.006   4.236
   93        1.231   3.007   0.005   4.242
   94        1.234   2.971   0.005   4.210
   95        1.234   3.002   0.005   4.241
   96        1.246   2.982   0.011   4.238
   97        1.244   2.953   0.011   4.207
   98        1.246   2.958   0.011   4.215
   99        1.239   2.971   0.010   4.220
  100        1.242   2.958   0.010   4.211
  101        1.244   2.964   0.015   4.223
  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        0.149   0.006   0.000   0.155
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.151   0.006   0.000   0.157
  116        0.150   0.006   0.000   0.156
  117        0.162   0.007   0.000   0.170
--------------------------------------------------
tot         108.13  239.38   16.12  363.63
 

 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):     1023.655
                            User time (sec):      835.150
                          System time (sec):      188.505
                         Elapsed time (sec):     1023.969
  
                   Maximum memory used (kb):      940064.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       287687
                          Major page faults:            0
                 Voluntary context switches:        21842