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 2023.06.29  20:24:26
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = H2N-W and H-W on W surface (2*V100, but 4 cores)
   PREC = Normal
   ENCUT = 400.000
   IBRION = 2
   NSW = 800
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 360
   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 = 1.30 0.32 0.75
   NPAR = 4

 POTCAR:    PAW_PBE W_sv 04Sep2015                
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE W_sv 04Sep2015                
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 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
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry 
 Optimized for a Real-space Cutoff    1.55 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.129     3.377    0.19E-04    0.21E-04    0.68E-07
   0      9    10.129    17.603    0.51E-04    0.26E-04    0.81E-07
   1      9    10.129     4.278    0.49E-04    0.23E-04    0.61E-07
   1      9    10.129     5.278    0.90E-04    0.10E-03    0.18E-06
   2      9    10.129    67.938    0.15E-03    0.31E-03    0.17E-06
   2      9    10.129    59.529    0.15E-03    0.31E-03    0.17E-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
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
  PAW_PBE W_sv 04Sep2015                :
 energy of atom  1       EATOM=-1865.5791
 kinetic energy error for atom=    0.0065 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: H2N-W and H-W on W surface (2*V100, but
  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  0.083  0.083  0.275-  72 2.75  56 2.75  24 2.75   8 2.75
   2  0.250  0.250  0.725-   7 2.75  15 2.75  31 2.75  39 2.75
   3  0.083  0.083  0.404-  70 2.75  72 2.75  54 2.75  56 2.75  22 2.75  24 2.75   6 2.75   8 2.75

   4  0.250  0.250  0.596-   5 2.75   7 2.75  13 2.75  15 2.75  29 2.75  31 2.75  37 2.75  39 2.75

   5  0.083  0.083  0.532-  68 2.75  70 2.75  52 2.75  54 2.75  20 2.75  22 2.75   4 2.75   6 2.75

   6  0.250  0.250  0.468-   3 2.75   5 2.75  11 2.75  13 2.75  27 2.75  29 2.75  35 2.75  37 2.75

   7  0.083  0.083  0.661-  66 2.75  68 2.75  50 2.75  52 2.75  18 2.75  20 2.75   2 2.75   4 2.75

   8  0.250  0.250  0.339-   1 2.75   3 2.75   9 2.75  11 2.75  25 2.75  27 2.75  33 2.75  35 2.75

   9  0.083  0.417  0.275-  64 2.75  56 2.75  16 2.75   8 2.75
  10  0.250  0.584  0.726-  73 1.62  47 2.77  23 2.77  39 2.78  15 2.78
  11  0.083  0.417  0.404-  62 2.75  64 2.75  54 2.75  56 2.75  14 2.75  16 2.75   6 2.75   8 2.75

  12  0.250  0.583  0.596-  13 2.75  15 2.75  37 2.75  39 2.75  21 2.75  23 2.75  45 2.75  47 2.75

  13  0.083  0.417  0.532-  60 2.75  62 2.75  52 2.75  54 2.75  12 2.75  14 2.75   4 2.75   6 2.75

  14  0.250  0.583  0.468-  11 2.75  13 2.75  35 2.75  37 2.75  19 2.75  21 2.75  43 2.75  45 2.75

  15  0.083  0.417  0.661-  58 2.75  60 2.75  52 2.75  12 2.75  50 2.75   4 2.75   2 2.75  10 2.78

  16  0.250  0.583  0.339-   9 2.75  11 2.75  33 2.75  35 2.75  17 2.75  19 2.75  41 2.75  43 2.75

  17  0.083  0.750  0.275-  64 2.75  72 2.75  16 2.75  24 2.75
  18  0.250  0.917  0.725-   7 2.75  31 2.75  23 2.75  47 2.75
  19  0.083  0.750  0.404-  62 2.75  64 2.75  70 2.75  72 2.75  14 2.75  16 2.75  22 2.75  24 2.75

  20  0.250  0.917  0.596-   5 2.75   7 2.75  29 2.75  31 2.75  21 2.75  23 2.75  45 2.75  47 2.75

  21  0.083  0.750  0.532-  60 2.75  62 2.75  68 2.75  70 2.75  12 2.75  14 2.75  20 2.75  22 2.75

  22  0.250  0.917  0.468-   3 2.75   5 2.75  27 2.75  29 2.75  19 2.75  21 2.75  43 2.75  45 2.75

  23  0.083  0.750  0.661-  58 2.75  60 2.75  66 2.75  68 2.75  18 2.75  20 2.75  12 2.75  10 2.77

  24  0.250  0.917  0.339-   1 2.75   3 2.75  25 2.75  27 2.75  17 2.75  19 2.75  41 2.75  43 2.75

  25  0.417  0.083  0.275-  48 2.75  32 2.75  24 2.75   8 2.75
  26  0.583  0.250  0.725-  31 2.75  39 2.75  55 2.75  63 2.75
  27  0.417  0.083  0.404-  46 2.75  48 2.75  30 2.75  32 2.75  22 2.75  24 2.75   6 2.75   8 2.75

  28  0.583  0.250  0.596-  29 2.75  31 2.75  37 2.75  39 2.75  53 2.75  55 2.75  61 2.75  63 2.75

  29  0.417  0.083  0.532-  44 2.75  46 2.75  28 2.75  30 2.75  20 2.75  22 2.75   4 2.75   6 2.75

  30  0.583  0.250  0.468-  27 2.75  29 2.75  35 2.75  37 2.75  51 2.75  53 2.75  59 2.75  61 2.75

  31  0.417  0.083  0.661-  42 2.75  44 2.75  26 2.75  28 2.75  18 2.75  20 2.75   2 2.75   4 2.75

  32  0.583  0.250  0.339-  25 2.75  27 2.75  33 2.75  35 2.75  49 2.75  51 2.75  57 2.75  59 2.75

  33  0.417  0.417  0.275-  40 2.75  32 2.75  16 2.75   8 2.75
  34  0.585  0.586  0.726-  76 2.05  71 2.75  47 2.76  63 2.77  39 2.78
  35  0.417  0.417  0.404-  38 2.75  40 2.75  30 2.75  32 2.75  14 2.75  16 2.75   6 2.75   8 2.75

  36  0.583  0.583  0.596-  37 2.75  39 2.75  45 2.75  47 2.75  61 2.75  63 2.75  69 2.75  71 2.75

  37  0.417  0.417  0.532-  36 2.75  38 2.75  28 2.75  30 2.75  12 2.75  14 2.75   4 2.75   6 2.75

  38  0.583  0.583  0.468-  35 2.75  37 2.75  43 2.75  45 2.75  59 2.75  61 2.75  67 2.75  69 2.75

  39  0.417  0.417  0.661-  36 2.75  26 2.75  28 2.75  12 2.75   2 2.75   4 2.75  10 2.78  34 2.78

  40  0.583  0.583  0.339-  33 2.75  35 2.75  41 2.75  43 2.75  57 2.75  59 2.75  65 2.75  67 2.75

  41  0.417  0.750  0.275-  40 2.75  48 2.75  16 2.75  24 2.75
  42  0.583  0.917  0.725-  31 2.75  47 2.75  55 2.75  71 2.75
  43  0.417  0.750  0.404-  38 2.75  40 2.75  46 2.75  48 2.75  14 2.75  16 2.75  22 2.75  24 2.75

  44  0.583  0.917  0.596-  29 2.75  31 2.75  45 2.75  47 2.75  53 2.75  55 2.75  69 2.75  71 2.75

  45  0.417  0.750  0.532-  36 2.75  38 2.75  44 2.75  46 2.75  12 2.75  14 2.75  20 2.75  22 2.75

  46  0.583  0.917  0.468-  27 2.75  29 2.75  43 2.75  45 2.75  51 2.75  53 2.75  67 2.75  69 2.75

  47  0.417  0.750  0.661-  36 2.75  42 2.75  44 2.75  12 2.75  18 2.75  20 2.75  34 2.76  10 2.77

  48  0.583  0.917  0.339-  25 2.75  27 2.75  41 2.75  43 2.75  49 2.75  51 2.75  65 2.75  67 2.75

  49  0.750  0.083  0.275-  48 2.75  72 2.75  56 2.75  32 2.75
  50  0.917  0.250  0.725-   7 2.75  15 2.75  55 2.75  63 2.75
  51  0.750  0.083  0.404-  46 2.75  48 2.75  70 2.75  72 2.75  54 2.75  56 2.75  30 2.75  32 2.75

  52  0.917  0.250  0.596-   5 2.75   7 2.75  13 2.75  15 2.75  53 2.75  55 2.75  61 2.75  63 2.75

  53  0.750  0.083  0.532-  44 2.75  46 2.75  68 2.75  70 2.75  52 2.75  54 2.75  28 2.75  30 2.75

  54  0.917  0.250  0.468-   3 2.75   5 2.75  11 2.75  13 2.75  51 2.75  53 2.75  59 2.75  61 2.75

  55  0.750  0.083  0.661-  42 2.75  44 2.75  66 2.75  68 2.75  50 2.75  52 2.75  26 2.75  28 2.75

  56  0.917  0.250  0.339-   1 2.75   3 2.75   9 2.75  11 2.75  49 2.75  51 2.75  57 2.75  59 2.75

  57  0.750  0.417  0.275-  40 2.75  64 2.75  56 2.75  32 2.75
  58  0.917  0.583  0.725-  15 2.75  23 2.75  63 2.75  71 2.75
  59  0.750  0.417  0.404-  38 2.75  40 2.75  62 2.75  64 2.75  54 2.75  56 2.75  30 2.75  32 2.75

  60  0.917  0.583  0.596-  13 2.75  15 2.75  21 2.75  23 2.75  61 2.75  63 2.75  69 2.75  71 2.75

  61  0.750  0.417  0.532-  36 2.75  38 2.75  60 2.75  62 2.75  52 2.75  54 2.75  28 2.75  30 2.75

  62  0.917  0.583  0.468-  11 2.75  13 2.75  19 2.75  21 2.75  59 2.75  61 2.75  67 2.75  69 2.75

  63  0.750  0.417  0.661-  36 2.75  58 2.75  60 2.75  50 2.75  52 2.75  28 2.75  26 2.75  34 2.77

  64  0.917  0.583  0.339-   9 2.75  11 2.75  17 2.75  19 2.75  57 2.75  59 2.75  65 2.75  67 2.75

  65  0.750  0.750  0.275-  40 2.75  48 2.75  64 2.75  72 2.75
  66  0.917  0.917  0.725-   7 2.75  23 2.75  55 2.75  71 2.75
  67  0.750  0.750  0.404-  38 2.75  40 2.75  46 2.75  48 2.75  62 2.75  64 2.75  70 2.75  72 2.75

  68  0.917  0.917  0.596-   5 2.75   7 2.75  21 2.75  23 2.75  53 2.75  55 2.75  69 2.75  71 2.75

  69  0.750  0.750  0.532-  36 2.75  38 2.75  44 2.75  46 2.75  60 2.75  62 2.75  68 2.75  70 2.75

  70  0.917  0.917  0.468-   3 2.75   5 2.75  19 2.75  21 2.75  51 2.75  53 2.75  67 2.75  69 2.75

  71  0.750  0.750  0.661-  34 2.75  36 2.75  42 2.75  44 2.75  58 2.75  60 2.75  66 2.75  68 2.75

  72  0.917  0.917  0.339-   1 2.75   3 2.75  17 2.75  19 2.75  49 2.75  51 2.75  65 2.75  67 2.75

  73  0.251  0.598  0.792-  10 1.62
  74  0.584  0.483  0.822-  76 1.06
  75  0.493  0.638  0.822-  76 1.08
  76  0.589  0.589  0.809-  74 1.06  75 1.08  34 2.05
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.5411100000
 C/A-ratio  =     2.5910486306
  
  Lattice vectors:
  
 A1 = (   9.5411100000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.5411100000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  24.7214800000)


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 :    2250.4651

  direct lattice vectors                    reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653

  position of ions in fractional coordinates (direct lattice)
     0.083333330  0.083333330  0.274865930
     0.250000000  0.250000000  0.725134070
     0.083333330  0.083333330  0.403513970
     0.250000000  0.250000000  0.596486030
     0.083333330  0.083333330  0.532162010
     0.250000000  0.250000000  0.467837990
     0.083333330  0.083333330  0.660810050
     0.250000000  0.250000000  0.339189950
     0.083333330  0.416666670  0.274865930
     0.250013440  0.583638610  0.726487100
     0.083333330  0.416666670  0.403513970
     0.250000000  0.583333330  0.596486030
     0.083333330  0.416666670  0.532162010
     0.250000000  0.583333330  0.467837990
     0.083333330  0.416666670  0.660810050
     0.250000000  0.583333330  0.339189950
     0.083333330  0.750000000  0.274865930
     0.250000000  0.916666670  0.725134070
     0.083333330  0.750000000  0.403513970
     0.250000000  0.916666670  0.596486030
     0.083333330  0.750000000  0.532162010
     0.250000000  0.916666670  0.467837990
     0.083333330  0.750000000  0.660810050
     0.250000000  0.916666670  0.339189950
     0.416666670  0.083333330  0.274865930
     0.583333330  0.250000000  0.725134070
     0.416666670  0.083333330  0.403513970
     0.583333330  0.250000000  0.596486030
     0.416666670  0.083333330  0.532162010
     0.583333330  0.250000000  0.467837990
     0.416666670  0.083333330  0.660810050
     0.583333330  0.250000000  0.339189950
     0.416666670  0.416666670  0.274865930
     0.584534690  0.585500710  0.725901150
     0.416666670  0.416666670  0.403513970
     0.583333330  0.583333330  0.596486030
     0.416666670  0.416666670  0.532162010
     0.583333330  0.583333330  0.467837990
     0.416666670  0.416666670  0.660810050
     0.583333330  0.583333330  0.339189950
     0.416666670  0.750000000  0.274865930
     0.583333330  0.916666670  0.725134070
     0.416666670  0.750000000  0.403513970
     0.583333330  0.916666670  0.596486030
     0.416666670  0.750000000  0.532162010
     0.583333330  0.916666670  0.467837990
     0.416666670  0.750000000  0.660810050
     0.583333330  0.916666670  0.339189950
     0.750000000  0.083333330  0.274865930
     0.916666670  0.250000000  0.725134070
     0.750000000  0.083333330  0.403513970
     0.916666670  0.250000000  0.596486030
     0.750000000  0.083333330  0.532162010
     0.916666670  0.250000000  0.467837990
     0.750000000  0.083333330  0.660810050
     0.916666670  0.250000000  0.339189950
     0.750000000  0.416666670  0.274865930
     0.916666670  0.583333330  0.725134070
     0.750000000  0.416666670  0.403513970
     0.916666670  0.583333330  0.596486030
     0.750000000  0.416666670  0.532162010
     0.916666670  0.583333330  0.467837990
     0.750000000  0.416666670  0.660810050
     0.916666670  0.583333330  0.339189950
     0.750000000  0.750000000  0.274865930
     0.916666670  0.916666670  0.725134070
     0.750000000  0.750000000  0.403513970
     0.916666670  0.916666670  0.596486030
     0.750000000  0.750000000  0.532162010
     0.916666670  0.916666670  0.467837990
     0.750000000  0.750000000  0.660810050
     0.916666670  0.916666670  0.339189950
     0.250662800  0.598397370  0.791767750
     0.584215710  0.483214890  0.822270390
     0.493075550  0.638153200  0.821692930
     0.588976980  0.589042140  0.808807990

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.020961922  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020961922  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013483551     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.020961922  0.020961922  0.013483551

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     38 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.200000  0.000000  0.333333      2.000000
  0.000000  0.200000  0.333333      2.000000
 -0.200000  0.000000  0.333333      2.000000
  0.000000 -0.200000  0.333333      2.000000
  0.400000  0.000000  0.333333      2.000000
  0.000000  0.400000  0.333333      2.000000
 -0.400000  0.000000  0.333333      2.000000
  0.000000 -0.400000  0.333333      2.000000
  0.200000  0.200000  0.333333      2.000000
 -0.200000  0.200000  0.333333      2.000000
 -0.200000 -0.200000  0.333333      2.000000
  0.200000 -0.200000  0.333333      2.000000
  0.400000  0.200000  0.333333      2.000000
 -0.200000  0.400000  0.333333      2.000000
 -0.400000 -0.200000  0.333333      2.000000
  0.200000 -0.400000  0.333333      2.000000
 -0.400000  0.200000 -0.333333      2.000000
  0.200000  0.400000 -0.333333      2.000000
  0.400000 -0.200000 -0.333333      2.000000
 -0.200000 -0.400000 -0.333333      2.000000
  0.400000  0.400000  0.333333      2.000000
 -0.400000  0.400000  0.333333      2.000000
 -0.400000 -0.400000  0.333333      2.000000
  0.400000 -0.400000  0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.020962  0.000000  0.000000      2.000000
  0.000000  0.020962  0.000000      2.000000
  0.041924  0.000000  0.000000      2.000000
  0.000000  0.041924  0.000000      2.000000
  0.020962  0.020962  0.000000      2.000000
 -0.020962  0.020962  0.000000      2.000000
  0.041924  0.020962  0.000000      2.000000
 -0.020962  0.041924  0.000000      2.000000
 -0.041924  0.020962  0.000000      2.000000
  0.020962  0.041924  0.000000      2.000000
  0.041924  0.041924  0.000000      2.000000
 -0.041924  0.041924  0.000000      2.000000
  0.000000  0.000000  0.013484      2.000000
  0.020962  0.000000  0.013484      2.000000
  0.000000  0.020962  0.013484      2.000000
 -0.020962  0.000000  0.013484      2.000000
  0.000000 -0.020962  0.013484      2.000000
  0.041924  0.000000  0.013484      2.000000
  0.000000  0.041924  0.013484      2.000000
 -0.041924  0.000000  0.013484      2.000000
  0.000000 -0.041924  0.013484      2.000000
  0.020962  0.020962  0.013484      2.000000
 -0.020962  0.020962  0.013484      2.000000
 -0.020962 -0.020962  0.013484      2.000000
  0.020962 -0.020962  0.013484      2.000000
  0.041924  0.020962  0.013484      2.000000
 -0.020962  0.041924  0.013484      2.000000
 -0.041924 -0.020962  0.013484      2.000000
  0.020962 -0.041924  0.013484      2.000000
 -0.041924  0.020962 -0.013484      2.000000
  0.020962  0.041924 -0.013484      2.000000
  0.041924 -0.020962 -0.013484      2.000000
 -0.020962 -0.041924 -0.013484      2.000000
  0.041924  0.041924  0.013484      2.000000
 -0.041924  0.041924  0.013484      2.000000
 -0.041924 -0.041924  0.013484      2.000000
  0.041924 -0.041924  0.013484      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     38   k-points in BZ     NKDIM =     38   number of bands    NBANDS=    612
   number of dos      NEDOS =    301   number of ions     NIONS =     76
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 290304
   max r-space proj   IRMAX =   2470   max aug-charges    IRDMAX=   7562
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  126
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  252
   support grid    NGXF=    96 NGYF=   96 NGZF=  252
   ions per type =              72   3   1
   NGX,Y,Z   is equivalent  to a cutoff of   8.36,  8.36,  8.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.73, 16.73, 16.95 a.u.

 SYSTEM =  H2N-W and H-W on W surface (2*V100, but 
 POSCAR =  H2N-W and H-W on W surface (2*V100, but 

 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.  15.56 15.56 40.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    360;   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    =    800    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    800    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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=  -0.208E-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 = 183.85  1.00 14.00
  Ionic Valenz
   ZVAL   =  14.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.30  0.32  0.75
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =    1016.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.41E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.61       199.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.255881  2.373272 21.459628  1.577238
  Thomas-Fermi vector in A             =   2.389617
 
 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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 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          104
 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 :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.013
   0.02096192  0.00000000  0.00000000       0.027
   0.00000000  0.02096192  0.00000000       0.027
   0.04192384  0.00000000  0.00000000       0.027
   0.00000000  0.04192384  0.00000000       0.027
   0.02096192  0.02096192  0.00000000       0.027
  -0.02096192  0.02096192  0.00000000       0.027
   0.04192384  0.02096192  0.00000000       0.027
  -0.02096192  0.04192384  0.00000000       0.027
  -0.04192384  0.02096192  0.00000000       0.027
   0.02096192  0.04192384  0.00000000       0.027
   0.04192384  0.04192384  0.00000000       0.027
  -0.04192384  0.04192384  0.00000000       0.027
   0.00000000  0.00000000  0.01348355       0.027
   0.02096192  0.00000000  0.01348355       0.027
   0.00000000  0.02096192  0.01348355       0.027
  -0.02096192  0.00000000  0.01348355       0.027
   0.00000000 -0.02096192  0.01348355       0.027
   0.04192384  0.00000000  0.01348355       0.027
   0.00000000  0.04192384  0.01348355       0.027
  -0.04192384  0.00000000  0.01348355       0.027
   0.00000000 -0.04192384  0.01348355       0.027
   0.02096192  0.02096192  0.01348355       0.027
  -0.02096192  0.02096192  0.01348355       0.027
  -0.02096192 -0.02096192  0.01348355       0.027
   0.02096192 -0.02096192  0.01348355       0.027
   0.04192384  0.02096192  0.01348355       0.027
  -0.02096192  0.04192384  0.01348355       0.027
  -0.04192384 -0.02096192  0.01348355       0.027
   0.02096192 -0.04192384  0.01348355       0.027
  -0.04192384  0.02096192 -0.01348355       0.027
   0.02096192  0.04192384 -0.01348355       0.027
   0.04192384 -0.02096192 -0.01348355       0.027
  -0.02096192 -0.04192384 -0.01348355       0.027
   0.04192384  0.04192384  0.01348355       0.027
  -0.04192384  0.04192384  0.01348355       0.027
  -0.04192384 -0.04192384  0.01348355       0.027
   0.04192384 -0.04192384  0.01348355       0.027
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.013
   0.20000000  0.00000000  0.00000000       0.027
   0.00000000  0.20000000  0.00000000       0.027
   0.40000000  0.00000000  0.00000000       0.027
   0.00000000  0.40000000  0.00000000       0.027
   0.20000000  0.20000000  0.00000000       0.027
  -0.20000000  0.20000000  0.00000000       0.027
   0.40000000  0.20000000  0.00000000       0.027
  -0.20000000  0.40000000  0.00000000       0.027
  -0.40000000  0.20000000  0.00000000       0.027
   0.20000000  0.40000000  0.00000000       0.027
   0.40000000  0.40000000  0.00000000       0.027
  -0.40000000  0.40000000  0.00000000       0.027
   0.00000000  0.00000000  0.33333333       0.027
   0.20000000  0.00000000  0.33333333       0.027
   0.00000000  0.20000000  0.33333333       0.027
  -0.20000000  0.00000000  0.33333333       0.027
   0.00000000 -0.20000000  0.33333333       0.027
   0.40000000  0.00000000  0.33333333       0.027
   0.00000000  0.40000000  0.33333333       0.027
  -0.40000000  0.00000000  0.33333333       0.027
   0.00000000 -0.40000000  0.33333333       0.027
   0.20000000  0.20000000  0.33333333       0.027
  -0.20000000  0.20000000  0.33333333       0.027
  -0.20000000 -0.20000000  0.33333333       0.027
   0.20000000 -0.20000000  0.33333333       0.027
   0.40000000  0.20000000  0.33333333       0.027
  -0.20000000  0.40000000  0.33333333       0.027
  -0.40000000 -0.20000000  0.33333333       0.027
   0.20000000 -0.40000000  0.33333333       0.027
  -0.40000000  0.20000000 -0.33333333       0.027
   0.20000000  0.40000000 -0.33333333       0.027
   0.40000000 -0.20000000 -0.33333333       0.027
  -0.20000000 -0.40000000 -0.33333333       0.027
   0.40000000  0.40000000  0.33333333       0.027
  -0.40000000  0.40000000  0.33333333       0.027
  -0.40000000 -0.40000000  0.33333333       0.027
   0.40000000 -0.40000000  0.33333333       0.027
 
 position of ions in fractional coordinates (direct lattice) 
   0.08333333  0.08333333  0.27486593
   0.25000000  0.25000000  0.72513407
   0.08333333  0.08333333  0.40351397
   0.25000000  0.25000000  0.59648603
   0.08333333  0.08333333  0.53216201
   0.25000000  0.25000000  0.46783799
   0.08333333  0.08333333  0.66081005
   0.25000000  0.25000000  0.33918995
   0.08333333  0.41666667  0.27486593
   0.25001344  0.58363861  0.72648710
   0.08333333  0.41666667  0.40351397
   0.25000000  0.58333333  0.59648603
   0.08333333  0.41666667  0.53216201
   0.25000000  0.58333333  0.46783799
   0.08333333  0.41666667  0.66081005
   0.25000000  0.58333333  0.33918995
   0.08333333  0.75000000  0.27486593
   0.25000000  0.91666667  0.72513407
   0.08333333  0.75000000  0.40351397
   0.25000000  0.91666667  0.59648603
   0.08333333  0.75000000  0.53216201
   0.25000000  0.91666667  0.46783799
   0.08333333  0.75000000  0.66081005
   0.25000000  0.91666667  0.33918995
   0.41666667  0.08333333  0.27486593
   0.58333333  0.25000000  0.72513407
   0.41666667  0.08333333  0.40351397
   0.58333333  0.25000000  0.59648603
   0.41666667  0.08333333  0.53216201
   0.58333333  0.25000000  0.46783799
   0.41666667  0.08333333  0.66081005
   0.58333333  0.25000000  0.33918995
   0.41666667  0.41666667  0.27486593
   0.58453469  0.58550071  0.72590115
   0.41666667  0.41666667  0.40351397
   0.58333333  0.58333333  0.59648603
   0.41666667  0.41666667  0.53216201
   0.58333333  0.58333333  0.46783799
   0.41666667  0.41666667  0.66081005
   0.58333333  0.58333333  0.33918995
   0.41666667  0.75000000  0.27486593
   0.58333333  0.91666667  0.72513407
   0.41666667  0.75000000  0.40351397
   0.58333333  0.91666667  0.59648603
   0.41666667  0.75000000  0.53216201
   0.58333333  0.91666667  0.46783799
   0.41666667  0.75000000  0.66081005
   0.58333333  0.91666667  0.33918995
   0.75000000  0.08333333  0.27486593
   0.91666667  0.25000000  0.72513407
   0.75000000  0.08333333  0.40351397
   0.91666667  0.25000000  0.59648603
   0.75000000  0.08333333  0.53216201
   0.91666667  0.25000000  0.46783799
   0.75000000  0.08333333  0.66081005
   0.91666667  0.25000000  0.33918995
   0.75000000  0.41666667  0.27486593
   0.91666667  0.58333333  0.72513407
   0.75000000  0.41666667  0.40351397
   0.91666667  0.58333333  0.59648603
   0.75000000  0.41666667  0.53216201
   0.91666667  0.58333333  0.46783799
   0.75000000  0.41666667  0.66081005
   0.91666667  0.58333333  0.33918995
   0.75000000  0.75000000  0.27486593
   0.91666667  0.91666667  0.72513407
   0.75000000  0.75000000  0.40351397
   0.91666667  0.91666667  0.59648603
   0.75000000  0.75000000  0.53216201
   0.91666667  0.91666667  0.46783799
   0.75000000  0.75000000  0.66081005
   0.91666667  0.91666667  0.33918995
   0.25066280  0.59839737  0.79176775
   0.58421571  0.48321489  0.82227039
   0.49307555  0.63815320  0.82169293
   0.58897698  0.58904214  0.80880799
 
 position of ions in cartesian coordinates  (Angst):
   0.79509247  0.79509247  6.79509259
   2.38527750  2.38527750 17.92638741
   0.79509247  0.79509247  9.97546254
   2.38527750  2.38527750 14.74601746
   0.79509247  0.79509247 13.15583249
   2.38527750  2.38527750 11.56564751
   0.79509247  0.79509247 16.33620243
   2.38527750  2.38527750  8.38527757
   0.79509247  3.97546253  6.79509259
   2.38540573  5.56856018 17.95983631
   0.79509247  3.97546253  9.97546254
   2.38527750  5.56564747 14.74601746
   0.79509247  3.97546253 13.15583249
   2.38527750  5.56564747 11.56564751
   0.79509247  3.97546253 16.33620243
   2.38527750  5.56564747  8.38527757
   0.79509247  7.15583250  6.79509259
   2.38527750  8.74601753 17.92638741
   0.79509247  7.15583250  9.97546254
   2.38527750  8.74601753 14.74601746
   0.79509247  7.15583250 13.15583249
   2.38527750  8.74601753 11.56564751
   0.79509247  7.15583250 16.33620243
   2.38527750  8.74601753  8.38527757
   3.97546253  0.79509247  6.79509259
   5.56564747  2.38527750 17.92638741
   3.97546253  0.79509247  9.97546254
   5.56564747  2.38527750 14.74601746
   3.97546253  0.79509247 13.15583249
   5.56564747  2.38527750 11.56564751
   3.97546253  0.79509247 16.33620243
   5.56564747  2.38527750  8.38527757
   3.97546253  3.97546253  6.79509259
   5.57710978  5.58632668 17.94535076
   3.97546253  3.97546253  9.97546254
   5.56564747  5.56564747 14.74601746
   3.97546253  3.97546253 13.15583249
   5.56564747  5.56564747 11.56564751
   3.97546253  3.97546253 16.33620243
   5.56564747  5.56564747  8.38527757
   3.97546253  7.15583250  6.79509259
   5.56564747  8.74601753 17.92638741
   3.97546253  7.15583250  9.97546254
   5.56564747  8.74601753 14.74601746
   3.97546253  7.15583250 13.15583249
   5.56564747  8.74601753 11.56564751
   3.97546253  7.15583250 16.33620243
   5.56564747  8.74601753  8.38527757
   7.15583250  0.79509247  6.79509259
   8.74601753  2.38527750 17.92638741
   7.15583250  0.79509247  9.97546254
   8.74601753  2.38527750 14.74601746
   7.15583250  0.79509247 13.15583249
   8.74601753  2.38527750 11.56564751
   7.15583250  0.79509247 16.33620243
   8.74601753  2.38527750  8.38527757
   7.15583250  3.97546253  6.79509259
   8.74601753  5.56564747 17.92638741
   7.15583250  3.97546253  9.97546254
   8.74601753  5.56564747 14.74601746
   7.15583250  3.97546253 13.15583249
   8.74601753  5.56564747 11.56564751
   7.15583250  3.97546253 16.33620243
   8.74601753  5.56564747  8.38527757
   7.15583250  7.15583250  6.79509259
   8.74601753  8.74601753 17.92638741
   7.15583250  7.15583250  9.97546254
   8.74601753  8.74601753 14.74601746
   7.15583250  7.15583250 13.15583249
   8.74601753  8.74601753 11.56564751
   7.15583250  7.15583250 16.33620243
   8.74601753  8.74601753  8.38527757
   2.39160135  5.70937513 19.57367060
   5.57406635  4.61040642 20.32774100
   4.70448806  6.08868988 20.31346534
   5.61949415  5.62011585 19.99493055
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40809
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:   40907
 k-point  3 :   0.0000 0.2000 0.0000  plane waves:   40907
 k-point  4 :   0.4000 0.0000 0.0000  plane waves:   40919
 k-point  5 :   0.0000 0.4000 0.0000  plane waves:   40919
 k-point  6 :   0.2000 0.2000 0.0000  plane waves:   40894
 k-point  7 :  -0.2000 0.2000 0.0000  plane waves:   40894
 k-point  8 :   0.4000 0.2000 0.0000  plane waves:   40882
 k-point  9 :  -0.2000 0.4000 0.0000  plane waves:   40882
 k-point 10 :  -0.4000 0.2000 0.0000  plane waves:   40882
 k-point 11 :   0.2000 0.4000 0.0000  plane waves:   40882
 k-point 12 :   0.4000 0.4000 0.0000  plane waves:   40804
 k-point 13 :  -0.4000 0.4000 0.0000  plane waves:   40804
 k-point 14 :   0.0000 0.0000 0.3333  plane waves:   40932
 k-point 15 :   0.2000 0.0000 0.3333  plane waves:   40893
 k-point 16 :   0.0000 0.2000 0.3333  plane waves:   40893
 k-point 17 :  -0.2000 0.0000 0.3333  plane waves:   40893
 k-point 18 :   0.0000-0.2000 0.3333  plane waves:   40893
 k-point 19 :   0.4000 0.0000 0.3333  plane waves:   40898
 k-point 20 :   0.0000 0.4000 0.3333  plane waves:   40898
 k-point 21 :  -0.4000 0.0000 0.3333  plane waves:   40898
 k-point 22 :   0.0000-0.4000 0.3333  plane waves:   40898
 k-point 23 :   0.2000 0.2000 0.3333  plane waves:   40887
 k-point 24 :  -0.2000 0.2000 0.3333  plane waves:   40887
 k-point 25 :  -0.2000-0.2000 0.3333  plane waves:   40887
 k-point 26 :   0.2000-0.2000 0.3333  plane waves:   40887
 k-point 27 :   0.4000 0.2000 0.3333  plane waves:   40882
 k-point 28 :  -0.2000 0.4000 0.3333  plane waves:   40882
 k-point 29 :  -0.4000-0.2000 0.3333  plane waves:   40882
 k-point 30 :   0.2000-0.4000 0.3333  plane waves:   40882
 k-point 31 :  -0.4000 0.2000-0.3333  plane waves:   40882
 k-point 32 :   0.2000 0.4000-0.3333  plane waves:   40882
 k-point 33 :   0.4000-0.2000-0.3333  plane waves:   40882
 k-point 34 :  -0.2000-0.4000-0.3333  plane waves:   40882
 k-point 35 :   0.4000 0.4000 0.3333  plane waves:   40799
 k-point 36 :  -0.4000 0.4000 0.3333  plane waves:   40799
 k-point 37 :  -0.4000-0.4000 0.3333  plane waves:   40799
 k-point 38 :   0.4000-0.4000 0.3333  plane waves:   40799

 maximum and minimum number of plane-waves per node :     40932    40799

 maximum number of plane-waves:     40932
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   40
   IXMIN=  -15   IYMIN=  -15   IZMIN=  -40

 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   162 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  4057314. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25870. kBytes
   fftplans  :      20784. kBytes
   grid      :      49029. kBytes
   one-center:       1181. kBytes
   wavefun   :    3930450. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 81
  (NGX  = 96   NGY  = 96   NGZ  =252)
  gives a total of  77841 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1016.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2348
 Maximum index for augmentation-charges         1748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  : 51552
 total energy-change (2. order) : 0.1308913E+05  (-0.5570116E+05)
 number of electron    1016.0000000 magnetization 
 augmentation part     1016.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -500197.48112792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.44654089
  PAW double counting   =    105580.70268416  -103961.39674592
  entropy T*S    EENTRO =        -0.00098503
  eigenvalues    EBANDS =    -10554.52367228
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     13089.13004469 eV

  energy without entropy =    13089.13102972  energy(sigma->0) =    13089.13037303


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




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



 eigenvalue-minimisations  : 50376
 total energy-change (2. order) :-0.1324065E+05  (-0.1286796E+05)
 number of electron    1016.0000000 magnetization 
 augmentation part     1016.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -500197.48112792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.44654089
  PAW double counting   =    105580.70268416  -103961.39674592
  entropy T*S    EENTRO =         0.00726012
  eigenvalues    EBANDS =    -23795.18004296
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -151.51808083 eV

  energy without entropy =     -151.52534096  energy(sigma->0) =     -151.52050087


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




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



 eigenvalue-minimisations  : 54552
 total energy-change (2. order) :-0.7692775E+03  (-0.7325262E+03)
 number of electron    1016.0000000 magnetization 
 augmentation part     1016.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -500197.48112792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.44654089
  PAW double counting   =    105580.70268416  -103961.39674592
  entropy T*S    EENTRO =        -0.03530558
  eigenvalues    EBANDS =    -24564.41499617
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -920.79559975 eV

  energy without entropy =     -920.76029417  energy(sigma->0) =     -920.78383122


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




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



 eigenvalue-minimisations  : 59472
 total energy-change (2. order) :-0.4730082E+02  (-0.4547852E+02)
 number of electron    1016.0000000 magnetization 
 augmentation part     1016.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -500197.48112792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.44654089
  PAW double counting   =    105580.70268416  -103961.39674592
  entropy T*S    EENTRO =        -0.04124340
  eigenvalues    EBANDS =    -24611.70988316
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -968.09642456 eV

  energy without entropy =     -968.05518116  energy(sigma->0) =     -968.08267676


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




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



 eigenvalue-minimisations  : 62904
 total energy-change (2. order) :-0.2427477E+01  (-0.2398851E+01)
 number of electron    1015.9998505 magnetization 
 augmentation part      297.3304903 magnetization 

 Broyden mixing:
  rms(total) = 0.16007E+02    rms(broyden)= 0.16007E+02
  rms(prec ) = 0.16268E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -500197.48112792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4157.44654089
  PAW double counting   =    105580.70268416  -103961.39674592
  entropy T*S    EENTRO =        -0.04023188
  eigenvalues    EBANDS =    -24614.13837122
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.52390109 eV

  energy without entropy =     -970.48366922  energy(sigma->0) =     -970.51049047


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




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



 eigenvalue-minimisations  : 61088
 total energy-change (2. order) :-0.8128935E+02  (-0.4889281E+02)
 number of electron    1015.9998470 magnetization 
 augmentation part      301.5070416 magnetization 

 Broyden mixing:
  rms(total) = 0.87656E+01    rms(broyden)= 0.87655E+01
  rms(prec ) = 0.13310E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2686
  1.2686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -501373.96132901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4109.83324785
  PAW double counting   =    134381.04089155  -132963.83322624
  entropy T*S    EENTRO =         0.06460338
  eigenvalues    EBANDS =    -23269.34079138
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1051.81325307 eV

  energy without entropy =    -1051.87785645  energy(sigma->0) =    -1051.83478753


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




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



 eigenvalue-minimisations  : 65756
 total energy-change (2. order) :-0.5395408E+03  (-0.5152362E+03)
 number of electron    1015.9998310 magnetization 
 augmentation part      311.8156491 magnetization 

 Broyden mixing:
  rms(total) = 0.11097E+02    rms(broyden)= 0.11097E+02
  rms(prec ) = 0.21410E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9128
  1.5964  0.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -496230.85646144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4099.85204328
  PAW double counting   =    142368.53868010  -141005.33463121
  entropy T*S    EENTRO =         0.00998633
  eigenvalues    EBANDS =    -28887.94697361
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1591.35400577 eV

  energy without entropy =    -1591.36399210  energy(sigma->0) =    -1591.35733455


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




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



 eigenvalue-minimisations  : 65504
 total energy-change (2. order) : 0.2900986E+03  (-0.2579181E+03)
 number of electron    1015.9998276 magnetization 
 augmentation part      311.9337324 magnetization 

 Broyden mixing:
  rms(total) = 0.94132E+01    rms(broyden)= 0.94130E+01
  rms(prec ) = 0.20452E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  1.6958  0.2500  0.2500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -497780.03411954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4091.68638586
  PAW double counting   =    154850.26251748  -153536.77424028
  entropy T*S    EENTRO =         0.03547440
  eigenvalues    EBANDS =    -26990.81473606
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1301.25536735 eV

  energy without entropy =    -1301.29084175  energy(sigma->0) =    -1301.26719215


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




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



 eigenvalue-minimisations  : 65728
 total energy-change (2. order) : 0.2741798E+03  (-0.1565957E+03)
 number of electron    1015.9998442 magnetization 
 augmentation part      307.8100009 magnetization 

 Broyden mixing:
  rms(total) = 0.59021E+01    rms(broyden)= 0.59017E+01
  rms(prec ) = 0.10564E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  1.7288  0.3116  0.3116  0.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -498603.59593287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4090.04978884
  PAW double counting   =    158204.46208813  -156903.91350661
  entropy T*S    EENTRO =        -0.02428023
  eigenvalues    EBANDS =    -25878.43708574
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1027.07557769 eV

  energy without entropy =    -1027.05129746  energy(sigma->0) =    -1027.06748428


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




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



 eigenvalue-minimisations  : 63888
 total energy-change (2. order) : 0.1013651E+03  (-0.6240949E+02)
 number of electron    1015.9998470 magnetization 
 augmentation part      306.0950321 magnetization 

 Broyden mixing:
  rms(total) = 0.31420E+01    rms(broyden)= 0.31418E+01
  rms(prec ) = 0.45412E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  1.7505  0.4211  0.4211  0.2213  0.1257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -498687.70500697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4087.58805371
  PAW double counting   =    160353.66704041  -159068.28082342
  entropy T*S    EENTRO =         0.08088393
  eigenvalues    EBANDS =    -25675.44394186
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -925.71044342 eV

  energy without entropy =     -925.79132735  energy(sigma->0) =     -925.73740473


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




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



 eigenvalue-minimisations  : 60208
 total energy-change (2. order) : 0.9551702E+01  (-0.1126493E+02)
 number of electron    1015.9998469 magnetization 
 augmentation part      306.2924050 magnetization 

 Broyden mixing:
  rms(total) = 0.20370E+01    rms(broyden)= 0.20370E+01
  rms(prec ) = 0.30253E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  1.7179  0.4694  0.4694  0.2646  0.2646  0.1262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -498925.29250576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4083.98109524
  PAW double counting   =    161348.30431338  -160080.23992479
  entropy T*S    EENTRO =         0.05540436
  eigenvalues    EBANDS =    -25407.35047440
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -916.15874117 eV

  energy without entropy =     -916.21414553  energy(sigma->0) =     -916.17720929


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




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



 eigenvalue-minimisations  : 62048
 total energy-change (2. order) : 0.4755276E+01  (-0.1626530E+01)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.3026142 magnetization 

 Broyden mixing:
  rms(total) = 0.15402E+01    rms(broyden)= 0.15402E+01
  rms(prec ) = 0.20476E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5156
  1.7023  0.4994  0.4994  0.1255  0.2818  0.2818  0.2192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499049.67750026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4082.91634205
  PAW double counting   =    161185.65058120  -159922.58007519
  entropy T*S    EENTRO =        -0.00325835
  eigenvalues    EBANDS =    -25272.09290505
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -911.40346480 eV

  energy without entropy =     -911.40020645  energy(sigma->0) =     -911.40237869


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




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



 eigenvalue-minimisations  : 56344
 total energy-change (2. order) : 0.8627881E+00  (-0.3047072E+00)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.3267774 magnetization 

 Broyden mixing:
  rms(total) = 0.14324E+01    rms(broyden)= 0.14324E+01
  rms(prec ) = 0.19596E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4840
  1.7099  0.5017  0.5017  0.2898  0.2898  0.2267  0.1254  0.2269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499091.25117819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4082.56254564
  PAW double counting   =    161047.66455242  -159786.40548601
  entropy T*S    EENTRO =         0.01927998
  eigenvalues    EBANDS =    -25227.51374130
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -910.54067669 eV

  energy without entropy =     -910.55995666  energy(sigma->0) =     -910.54710335


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




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



 eigenvalue-minimisations  : 61976
 total energy-change (2. order) :-0.9994794E-01  (-0.2518505E-01)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.3407004 magnetization 

 Broyden mixing:
  rms(total) = 0.14341E+01    rms(broyden)= 0.14341E+01
  rms(prec ) = 0.19645E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4331
  1.7125  0.4981  0.4981  0.2878  0.2878  0.2258  0.1254  0.1802  0.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499088.16450520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4082.59277749
  PAW double counting   =    161053.28617333  -159791.86336528
  entropy T*S    EENTRO =         0.01969795
  eigenvalues    EBANDS =    -25230.89475370
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -910.64062463 eV

  energy without entropy =     -910.66032257  energy(sigma->0) =     -910.64719061


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




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



 eigenvalue-minimisations  : 61088
 total energy-change (2. order) :-0.8540663E-01  (-0.1081867E-02)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.3392344 magnetization 

 Broyden mixing:
  rms(total) = 0.14401E+01    rms(broyden)= 0.14401E+01
  rms(prec ) = 0.19739E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  1.6319  0.9689  0.9689  0.3755  0.4917  0.4917  0.3543  0.1253  0.2413  0.2035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499083.46440959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4082.61554321
  PAW double counting   =    161067.25022932  -159805.66686678
  entropy T*S    EENTRO =         0.02054563
  eigenvalues    EBANDS =    -25235.86442383
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -910.72603125 eV

  energy without entropy =     -910.74657688  energy(sigma->0) =     -910.73287980


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




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



 eigenvalue-minimisations  : 53360
 total energy-change (2. order) : 0.3378309E+01  (-0.2035132E+00)
 number of electron    1015.9998469 magnetization 
 augmentation part      306.4065689 magnetization 

 Broyden mixing:
  rms(total) = 0.11559E+01    rms(broyden)= 0.11559E+01
  rms(prec ) = 0.15015E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  1.5262  1.3455  1.3455  0.4059  0.5441  0.5441  0.4084  0.3467  0.1253  0.2405
  0.1997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499271.51884877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4081.19517365
  PAW double counting   =    160524.45105435  -159271.59211856
  entropy T*S    EENTRO =         0.00095619
  eigenvalues    EBANDS =    -25034.26728975
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -907.34772210 eV

  energy without entropy =     -907.34867829  energy(sigma->0) =     -907.34804083


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




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



 eigenvalue-minimisations  : 58336
 total energy-change (2. order) : 0.1748781E+01  (-0.2687062E+00)
 number of electron    1015.9998470 magnetization 
 augmentation part      306.4741940 magnetization 

 Broyden mixing:
  rms(total) = 0.11584E+01    rms(broyden)= 0.11584E+01
  rms(prec ) = 0.13752E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  1.6740  1.6740  1.4157  0.4203  0.6073  0.6073  0.5429  0.4169  0.1253  0.3145
  0.2410  0.2005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499437.92646871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4079.89939109
  PAW double counting   =    159973.87124119  -158729.95901771
  entropy T*S    EENTRO =        -0.00372721
  eigenvalues    EBANDS =    -24855.86371022
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -905.59894079 eV

  energy without entropy =     -905.59521357  energy(sigma->0) =     -905.59769838


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




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



 eigenvalue-minimisations  : 60264
 total energy-change (2. order) : 0.4501848E+00  (-0.1928335E+00)
 number of electron    1015.9998472 magnetization 
 augmentation part      306.5574848 magnetization 

 Broyden mixing:
  rms(total) = 0.14683E+01    rms(broyden)= 0.14683E+01
  rms(prec ) = 0.15524E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  1.9323  1.9323  1.1136  1.1136  0.4262  0.5644  0.5644  0.5098  0.1253  0.3753
  0.2004  0.2411  0.2853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499533.28690183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4078.76540891
  PAW double counting   =    159762.88012507  -158527.21893581
  entropy T*S    EENTRO =         0.00791910
  eigenvalues    EBANDS =    -24750.67972224
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -905.14875600 eV

  energy without entropy =     -905.15667510  energy(sigma->0) =     -905.15139570


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




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



 eigenvalue-minimisations  : 59344
 total energy-change (2. order) :-0.5881378E+00  (-0.2272670E+00)
 number of electron    1015.9998473 magnetization 
 augmentation part      306.6860928 magnetization 

 Broyden mixing:
  rms(total) = 0.22288E+01    rms(broyden)= 0.22288E+01
  rms(prec ) = 0.22572E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  2.0462  2.0462  1.2099  1.2099  0.4284  0.5750  0.5750  0.4974  0.4974  0.1253
  0.3545  0.2410  0.2003  0.2808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499635.87796300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4077.78715586
  PAW double counting   =    159680.71279174  -158454.09017077
  entropy T*S    EENTRO =         0.04507188
  eigenvalues    EBANDS =    -24638.69713033
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -905.73689383 eV

  energy without entropy =     -905.78196571  energy(sigma->0) =     -905.75191779


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




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



 eigenvalue-minimisations  : 58912
 total energy-change (2. order) :-0.4749923E+00  (-0.5613289E-01)
 number of electron    1015.9998473 magnetization 
 augmentation part      306.6906800 magnetization 

 Broyden mixing:
  rms(total) = 0.25893E+01    rms(broyden)= 0.25893E+01
  rms(prec ) = 0.26211E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.1308  2.1308  1.3535  1.3535  0.4294  0.6159  0.6159  0.5618  0.5618  0.1253
  0.3719  0.2004  0.2412  0.2993  0.2660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499668.71880197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4078.01110891
  PAW double counting   =    159654.52771944  -158428.84441944
  entropy T*S    EENTRO =         0.04227933
  eigenvalues    EBANDS =    -24605.61312316
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -906.21188610 eV

  energy without entropy =     -906.25416543  energy(sigma->0) =     -906.22597921


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




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



 eigenvalue-minimisations  : 57040
 total energy-change (2. order) :-0.6433275E+00  (-0.3185382E-01)
 number of electron    1015.9998474 magnetization 
 augmentation part      306.6258722 magnetization 

 Broyden mixing:
  rms(total) = 0.30114E+01    rms(broyden)= 0.30114E+01
  rms(prec ) = 0.30499E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.9792  1.7421  1.7421  1.2896  0.4299  0.8018  0.8018  0.5861  0.5861  0.4655
  0.1253  0.3615  0.2003  0.3028  0.2411  0.2655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499694.85541610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4078.53878525
  PAW double counting   =    159685.95957677  -158459.86952519
  entropy T*S    EENTRO =         0.02708333
  eigenvalues    EBANDS =    -24581.03906841
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -906.85521356 eV

  energy without entropy =     -906.88229689  energy(sigma->0) =     -906.86424134


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




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



 eigenvalue-minimisations  : 58624
 total energy-change (2. order) :-0.1073107E+01  (-0.5633315E-01)
 number of electron    1015.9998475 magnetization 
 augmentation part      306.5570263 magnetization 

 Broyden mixing:
  rms(total) = 0.35323E+01    rms(broyden)= 0.35323E+01
  rms(prec ) = 0.35891E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7187
  2.0971  1.7663  1.7663  1.1284  0.4300  0.8522  0.8522  0.5864  0.5864  0.4739
  0.1253  0.3302  0.3243  0.2413  0.2694  0.1999  0.1885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499686.30211616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4079.34711056
  PAW double counting   =    159853.05156563  -158624.69180889
  entropy T*S    EENTRO =        -0.00069296
  eigenvalues    EBANDS =    -24593.71572934
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -907.92832037 eV

  energy without entropy =     -907.92762741  energy(sigma->0) =     -907.92808938


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




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



 eigenvalue-minimisations  : 59808
 total energy-change (2. order) :-0.2628171E+00  (-0.8176917E-02)
 number of electron    1015.9998476 magnetization 
 augmentation part      306.5420122 magnetization 

 Broyden mixing:
  rms(total) = 0.36550E+01    rms(broyden)= 0.36550E+01
  rms(prec ) = 0.37131E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  2.0811  1.8674  1.8674  0.9980  0.9980  0.4296  0.7279  0.5850  0.5850  0.3170
  0.5504  0.1253  0.3533  0.3533  0.2003  0.2410  0.2873  0.2599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499689.73774617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4079.45945826
  PAW double counting   =    159877.83127768  -158649.29329645
  entropy T*S    EENTRO =        -0.00288392
  eigenvalues    EBANDS =    -24590.83129767
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -908.19113749 eV

  energy without entropy =     -908.18825357  energy(sigma->0) =     -908.19017618


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




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



 eigenvalue-minimisations  : 53776
 total energy-change (2. order) : 0.3975027E+00  (-0.5442756E-02)
 number of electron    1015.9998475 magnetization 
 augmentation part      306.5518226 magnetization 

 Broyden mixing:
  rms(total) = 0.34511E+01    rms(broyden)= 0.34511E+01
  rms(prec ) = 0.35086E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  2.2846  1.7679  1.7679  1.0797  1.0888  1.0888  0.4303  0.7935  0.5817  0.5817
  0.5166  0.1253  0.3979  0.3979  0.2003  0.2411  0.2935  0.2935  0.2653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499677.56306037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4079.33657380
  PAW double counting   =    159907.33765282  -158678.87853271
  entropy T*S    EENTRO =         0.00049521
  eigenvalues    EBANDS =    -24602.41011428
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -907.79363474 eV

  energy without entropy =     -907.79412995  energy(sigma->0) =     -907.79379981


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




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



 eigenvalue-minimisations  : 57648
 total energy-change (2. order) : 0.3561706E+00  (-0.4927209E-02)
 number of electron    1015.9998475 magnetization 
 augmentation part      306.5621269 magnetization 

 Broyden mixing:
  rms(total) = 0.32813E+01    rms(broyden)= 0.32813E+01
  rms(prec ) = 0.33321E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8551
  3.0466  2.5527  1.7053  1.7053  1.2427  1.0181  1.0181  0.4302  0.5801  0.5801
  0.5142  0.5142  0.1253  0.4195  0.3682  0.2003  0.2411  0.3025  0.2787  0.2592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499678.54340142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4079.15167811
  PAW double counting   =    159951.76032412  -158724.07221581
  entropy T*S    EENTRO =         0.00889859
  eigenvalues    EBANDS =    -24600.12609855
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -907.43746416 eV

  energy without entropy =     -907.44636276  energy(sigma->0) =     -907.44043036


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




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



 eigenvalue-minimisations  : 54488
 total energy-change (2. order) : 0.2081241E+01  (-0.2002567E+00)
 number of electron    1015.9998473 magnetization 
 augmentation part      306.6295434 magnetization 

 Broyden mixing:
  rms(total) = 0.19510E+01    rms(broyden)= 0.19510E+01
  rms(prec ) = 0.19822E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8870
  4.2484  2.2398  1.7689  1.7689  0.4302  1.1400  1.0291  1.0291  0.5932  0.5932
  0.5490  0.5490  0.5636  0.1253  0.3739  0.3739  0.2003  0.2933  0.2411  0.2641
  0.2529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.75518777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4078.00791248
  PAW double counting   =    160047.18000701  -158823.12252872
  entropy T*S    EENTRO =         0.03809912
  eigenvalues    EBANDS =    -24607.08787584
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -905.35622293 eV

  energy without entropy =     -905.39432205  energy(sigma->0) =     -905.36892264


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




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



 eigenvalue-minimisations  : 57224
 total energy-change (2. order) : 0.9212372E+00  (-0.2117168E+00)
 number of electron    1015.9998470 magnetization 
 augmentation part      306.7052316 magnetization 

 Broyden mixing:
  rms(total) = 0.73828E+00    rms(broyden)= 0.73828E+00
  rms(prec ) = 0.75821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8938
  4.5998  1.8287  1.8287  1.8694  1.3224  1.3224  0.4302  0.7101  0.7101  0.5904
  0.5904  0.6372  0.6372  0.4646  0.1253  0.3796  0.3503  0.2003  0.2411  0.2959
  0.2713  0.2588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499621.85543009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4077.25488726
  PAW double counting   =    160112.81388561  -158889.91884654
  entropy T*S    EENTRO =         0.04977134
  eigenvalues    EBANDS =    -24647.16260413
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.43498576 eV

  energy without entropy =     -904.48475710  energy(sigma->0) =     -904.45157620


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




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



 eigenvalue-minimisations  : 60720
 total energy-change (2. order) : 0.7574216E-01  (-0.3030171E-01)
 number of electron    1015.9998469 magnetization 
 augmentation part      306.7269927 magnetization 

 Broyden mixing:
  rms(total) = 0.43839E+00    rms(broyden)= 0.43838E+00
  rms(prec ) = 0.45740E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9140
  4.9743  1.7598  1.7598  1.7541  1.7541  1.1408  0.9616  0.9616  0.4302  0.6578
  0.6578  0.5865  0.5865  0.5802  0.1253  0.3710  0.3710  0.2003  0.3314  0.2411
  0.2931  0.2668  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499608.79140810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4077.09939250
  PAW double counting   =    160089.10285522  -158866.03952502
  entropy T*S    EENTRO =         0.05303673
  eigenvalues    EBANDS =    -24660.16694571
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.35924360 eV

  energy without entropy =     -904.41228032  energy(sigma->0) =     -904.37692250


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




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



 eigenvalue-minimisations  : 56520
 total energy-change (2. order) : 0.5180221E-01  (-0.1196552E-01)
 number of electron    1015.9998469 magnetization 
 augmentation part      306.7557809 magnetization 

 Broyden mixing:
  rms(total) = 0.20890E+00    rms(broyden)= 0.20890E+00
  rms(prec ) = 0.22080E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9367
  5.1852  2.0224  2.0224  1.6771  1.6771  1.2099  1.2099  0.4302  0.9109  0.9109
  0.5837  0.5837  0.6073  0.6073  0.4561  0.1253  0.3767  0.3658  0.2003  0.2937
  0.2411  0.2659  0.2591  0.2591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499608.50175694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.82870743
  PAW double counting   =    160045.54307316  -158823.12159582
  entropy T*S    EENTRO =         0.05638165
  eigenvalues    EBANDS =    -24659.49560166
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.30744138 eV

  energy without entropy =     -904.36382304  energy(sigma->0) =     -904.32623527


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




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



 eigenvalue-minimisations  : 57352
 total energy-change (2. order) :-0.5840722E-02  (-0.1895414E-01)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.8028054 magnetization 

 Broyden mixing:
  rms(total) = 0.30977E+00    rms(broyden)= 0.30977E+00
  rms(prec ) = 0.31366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9317
  5.0902  2.0508  2.0508  1.6399  1.6399  1.3786  1.3786  0.4302  1.0007  1.0007
  0.5854  0.5854  0.6159  0.6159  0.4746  0.1253  0.3857  0.3609  0.3609  0.2003
  0.2954  0.2411  0.2712  0.2581  0.2549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499609.03532315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.45828342
  PAW double counting   =    159994.06490054  -158772.67888223
  entropy T*S    EENTRO =         0.06081954
  eigenvalues    EBANDS =    -24657.56643102
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.31328211 eV

  energy without entropy =     -904.37410165  energy(sigma->0) =     -904.33355529


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




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



 eigenvalue-minimisations  : 59816
 total energy-change (2. order) :-0.3733372E-02  (-0.4290098E-02)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.8212038 magnetization 

 Broyden mixing:
  rms(total) = 0.31421E+00    rms(broyden)= 0.31421E+00
  rms(prec ) = 0.31777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9391
  4.8969  2.1295  2.1295  2.0729  1.5161  1.5161  1.2069  1.2069  0.4302  0.9448
  0.7004  0.7004  0.5858  0.5858  0.5321  0.5321  0.1253  0.3747  0.3747  0.2003
  0.3432  0.2944  0.2411  0.2683  0.2567  0.2516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499611.71722015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.40895684
  PAW double counting   =    159940.60311898  -158719.19028885
  entropy T*S    EENTRO =         0.06240204
  eigenvalues    EBANDS =    -24654.86733513
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.31701548 eV

  energy without entropy =     -904.37941752  energy(sigma->0) =     -904.33781616


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




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



 eigenvalue-minimisations  : 53552
 total energy-change (2. order) : 0.1964147E-01  (-0.3575157E-02)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.8062670 magnetization 

 Broyden mixing:
  rms(total) = 0.14555E+00    rms(broyden)= 0.14555E+00
  rms(prec ) = 0.14737E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9311
  4.8422  2.2901  2.2901  2.0973  1.4658  1.4658  1.2465  1.2465  0.4302  0.7538
  0.7538  0.7998  0.5857  0.5857  0.5719  0.5719  0.1253  0.4425  0.3709  0.3709
  0.2003  0.3175  0.2961  0.2411  0.2687  0.2575  0.2513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499620.74350981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.58284713
  PAW double counting   =    159907.13185404  -158685.06799724
  entropy T*S    EENTRO =         0.06245343
  eigenvalues    EBANDS =    -24646.64637235
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29737401 eV

  energy without entropy =     -904.35982743  energy(sigma->0) =     -904.31819182


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




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



 eigenvalue-minimisations  : 57664
 total energy-change (2. order) : 0.4435837E-02  (-0.1860812E-02)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7941139 magnetization 

 Broyden mixing:
  rms(total) = 0.44811E-01    rms(broyden)= 0.44810E-01
  rms(prec ) = 0.46812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  4.8139  2.3736  2.3736  2.0796  1.3774  1.3774  1.4249  1.4249  0.4302  0.8580
  0.8580  0.6893  0.6478  0.6478  0.5855  0.5855  0.4779  0.1253  0.3683  0.3683
  0.2003  0.3461  0.2967  0.2411  0.2686  0.2686  0.2572  0.2496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499626.85100256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.67169954
  PAW double counting   =    159903.69522582  -158681.42976297
  entropy T*S    EENTRO =         0.06147098
  eigenvalues    EBANDS =    -24640.82391976
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29293817 eV

  energy without entropy =     -904.35440915  energy(sigma->0) =     -904.31342850


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




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



 eigenvalue-minimisations  : 55040
 total energy-change (2. order) :-0.1222969E-02  (-0.1221072E-02)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7838954 magnetization 

 Broyden mixing:
  rms(total) = 0.78159E-01    rms(broyden)= 0.78159E-01
  rms(prec ) = 0.81071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9255
  4.8215  2.2320  2.2320  2.1513  1.4516  1.4516  1.4852  1.4852  0.4302  0.9325
  0.9325  0.7129  0.6536  0.6536  0.5854  0.5854  0.5319  0.5319  0.1253  0.3750
  0.3750  0.2003  0.3345  0.2941  0.2411  0.2686  0.2586  0.2586  0.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499634.37957261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.74494054
  PAW double counting   =    159903.59073525  -158681.23430899
  entropy T*S    EENTRO =         0.06085210
  eigenvalues    EBANDS =    -24633.46015823
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29416114 eV

  energy without entropy =     -904.35501324  energy(sigma->0) =     -904.31444517


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




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



 eigenvalue-minimisations  : 53992
 total energy-change (2. order) : 0.6783950E-03  (-0.2012158E-03)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7817243 magnetization 

 Broyden mixing:
  rms(total) = 0.71131E-01    rms(broyden)= 0.71130E-01
  rms(prec ) = 0.73764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9366
  4.8214  2.3802  2.3802  1.5485  1.5485  1.7618  1.6253  1.6253  0.4302  1.0723
  1.0723  0.7123  0.7123  0.5857  0.5857  0.6592  0.6592  0.5382  0.1253  0.2003
  0.4102  0.3658  0.3658  0.3440  0.2952  0.2411  0.2681  0.2583  0.2583  0.2484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499639.17131790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.73993653
  PAW double counting   =    159911.46037504  -158689.21972474
  entropy T*S    EENTRO =         0.06057335
  eigenvalues    EBANDS =    -24628.54667580
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29348275 eV

  energy without entropy =     -904.35405609  energy(sigma->0) =     -904.31367386


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




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



 eigenvalue-minimisations  : 54744
 total energy-change (2. order) : 0.3643896E-03  (-0.7343869E-04)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7791507 magnetization 

 Broyden mixing:
  rms(total) = 0.72149E-01    rms(broyden)= 0.72149E-01
  rms(prec ) = 0.74122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9472
  4.8265  2.6821  2.6821  1.6903  1.6903  1.5469  1.5469  1.6644  1.1100  1.1100
  0.4302  0.7558  0.7558  0.5857  0.5857  0.6557  0.6557  0.5641  0.1253  0.4809
  0.3739  0.3729  0.3729  0.2003  0.3314  0.2946  0.2411  0.2684  0.2582  0.2582
  0.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499646.17577432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.74987419
  PAW double counting   =    159916.23244855  -158694.02570506
  entropy T*S    EENTRO =         0.06027165
  eigenvalues    EBANDS =    -24621.51758416
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29311836 eV

  energy without entropy =     -904.35339001  energy(sigma->0) =     -904.31320891


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------



 eigenvalue-minimisations  : 56592
 total energy-change (2. order) : 0.3791646E-03  (-0.7742004E-04)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7783549 magnetization 

 Broyden mixing:
  rms(total) = 0.57121E-01    rms(broyden)= 0.57121E-01
  rms(prec ) = 0.59013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9614
  4.8393  2.7034  2.7034  1.8226  1.8226  1.6725  1.5160  1.5160  1.1747  1.1747
  0.4302  0.8432  0.7659  0.7659  0.7266  0.7266  0.5856  0.5856  0.5953  0.4885
  0.1253  0.3737  0.3737  0.2003  0.3318  0.3318  0.2949  0.2411  0.2682  0.2581
  0.2581  0.2482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499650.46967505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.75481865
  PAW double counting   =    159920.65528070  -158698.43423406
  entropy T*S    EENTRO =         0.06015755
  eigenvalues    EBANDS =    -24617.24243776
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29273919 eV

  energy without entropy =     -904.35289674  energy(sigma->0) =     -904.31279171


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------



 eigenvalue-minimisations  : 54488
 total energy-change (2. order) : 0.5647363E-03  (-0.3831999E-03)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7821400 magnetization 

 Broyden mixing:
  rms(total) = 0.84189E-02    rms(broyden)= 0.84181E-02
  rms(prec ) = 0.10731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9744
  4.8410  2.9016  2.9016  1.8618  1.8618  1.5595  1.5595  1.4656  1.4656  1.1466
  1.1466  0.4302  0.7225  0.7225  0.5856  0.5856  0.6957  0.6957  0.6995  0.5300
  0.1253  0.4738  0.3727  0.3727  0.2003  0.3386  0.3252  0.2948  0.2411  0.2682
  0.2581  0.2581  0.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499653.34276607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.71203304
  PAW double counting   =    159925.53843322  -158703.45898206
  entropy T*S    EENTRO =         0.06043783
  eigenvalues    EBANDS =    -24614.18468120
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29217445 eV

  energy without entropy =     -904.35261229  energy(sigma->0) =     -904.31232040


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------



 eigenvalue-minimisations  : 59192
 total energy-change (2. order) :-0.5962968E-03  (-0.1505055E-03)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7864930 magnetization 

 Broyden mixing:
  rms(total) = 0.32879E-01    rms(broyden)= 0.32879E-01
  rms(prec ) = 0.33709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9776
  4.8406  3.5962  2.5069  1.8888  1.8888  1.5793  1.5793  1.5961  1.5961  1.1664
  1.1664  0.4302  0.7330  0.7330  0.7660  0.6824  0.6824  0.5855  0.5855  0.5613
  0.4812  0.1253  0.3734  0.3734  0.2003  0.3314  0.3314  0.2948  0.2903  0.2411
  0.2683  0.2582  0.2582  0.2483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499656.83636275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.68843121
  PAW double counting   =    159921.80245007  -158699.77592350
  entropy T*S    EENTRO =         0.06087516
  eigenvalues    EBANDS =    -24610.61559172
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29277075 eV

  energy without entropy =     -904.35364591  energy(sigma->0) =     -904.31306247


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------



 eigenvalue-minimisations  : 56048
 total energy-change (2. order) :-0.1730023E-03  (-0.2666729E-04)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7871740 magnetization 

 Broyden mixing:
  rms(total) = 0.31379E-01    rms(broyden)= 0.31379E-01
  rms(prec ) = 0.32606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9862
  4.8396  3.7873  2.2013  2.2013  1.9011  1.9011  1.5577  1.5577  1.6589  1.1500
  1.1500  0.4302  0.8437  0.8437  0.7095  0.7095  0.7132  0.5856  0.5856  0.5904
  0.5448  0.4868  0.1253  0.3724  0.3724  0.2003  0.3407  0.3251  0.2949  0.2411
  0.2483  0.2683  0.2581  0.2581  0.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499659.24854752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.68667262
  PAW double counting   =    159918.77312029  -158696.75214555
  entropy T*S    EENTRO =         0.06102132
  eigenvalues    EBANDS =    -24608.19641570
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29294375 eV

  energy without entropy =     -904.35396507  energy(sigma->0) =     -904.31328419


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------



 eigenvalue-minimisations  : 53592
 total energy-change (2. order) : 0.1484860E-04  (-0.5152217E-04)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7861725 magnetization 

 Broyden mixing:
  rms(total) = 0.12122E-01    rms(broyden)= 0.12122E-01
  rms(prec ) = 0.13294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  4.8394  3.9248  2.4247  2.4247  1.8724  1.8724  1.5465  1.5465  1.6902  0.4302
  1.1247  1.1247  0.9596  0.9596  0.6996  0.6996  0.5856  0.5856  0.6950  0.5745
  0.5745  0.5477  0.4832  0.1253  0.3730  0.3730  0.2003  0.3365  0.3271  0.2949
  0.2411  0.2682  0.2482  0.2581  0.2581  0.2596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499661.43488716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.69827594
  PAW double counting   =    159919.08519239  -158697.06526691
  entropy T*S    EENTRO =         0.06090304
  eigenvalues    EBANDS =    -24606.02049699
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29292891 eV

  energy without entropy =     -904.35383194  energy(sigma->0) =     -904.31322992


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------



 eigenvalue-minimisations  : 51584
 total energy-change (2. order) :-0.1570199E-03  (-0.1045022E-04)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7857566 magnetization 

 Broyden mixing:
  rms(total) = 0.82116E-02    rms(broyden)= 0.82115E-02
  rms(prec ) = 0.92397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9985
  4.8393  4.1549  2.4371  2.4371  1.9343  1.8368  1.8368  1.5445  1.5445  0.4302
  1.1528  1.1528  1.0124  1.0124  0.7130  0.7130  0.5856  0.5856  0.6754  0.6754
  0.6822  0.5603  0.1253  0.4838  0.2003  0.3718  0.3718  0.3824  0.3391  0.3268
  0.2948  0.2411  0.2682  0.2483  0.2581  0.2581  0.2570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499662.48224211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70066517
  PAW double counting   =    159920.42547140  -158698.41677317
  entropy T*S    EENTRO =         0.06085287
  eigenvalues    EBANDS =    -24604.96441087
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29308593 eV

  energy without entropy =     -904.35393880  energy(sigma->0) =     -904.31337022


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------



 eigenvalue-minimisations  : 34112
 total energy-change (2. order) :-0.1285243E-03  (-0.2001334E-05)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7859054 magnetization 

 Broyden mixing:
  rms(total) = 0.90801E-02    rms(broyden)= 0.90801E-02
  rms(prec ) = 0.97720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0480
  4.8388  4.8048  2.8106  2.8106  2.1306  1.9301  1.9301  1.5630  1.5630  1.2450
  1.2450  0.4302  1.0688  1.0688  0.7943  0.7943  0.7128  0.7128  0.5856  0.5856
  0.6354  0.6354  0.5521  0.1253  0.4843  0.2003  0.3727  0.3727  0.3401  0.3311
  0.3253  0.2949  0.2411  0.2682  0.2482  0.2581  0.2581  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499663.14592567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70051830
  PAW double counting   =    159920.12350963  -158698.11977531
  entropy T*S    EENTRO =         0.06081535
  eigenvalues    EBANDS =    -24604.29570754
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29321445 eV

  energy without entropy =     -904.35402980  energy(sigma->0) =     -904.31348623


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------



 eigenvalue-minimisations  : 42744
 total energy-change (2. order) :-0.1844193E-03  (-0.8612543E-05)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7853440 magnetization 

 Broyden mixing:
  rms(total) = 0.18698E-02    rms(broyden)= 0.18697E-02
  rms(prec ) = 0.21366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0788
  5.6381  4.8387  3.0286  3.0286  2.0555  1.9759  1.9759  1.5599  1.5599  1.3637
  1.3637  0.4302  1.0787  1.0787  0.8452  0.8452  0.7102  0.7102  0.5856  0.5856
  0.6476  0.6476  0.6079  0.1253  0.5355  0.4870  0.2003  0.3727  0.3727  0.3394
  0.3263  0.3263  0.2949  0.2411  0.2682  0.2482  0.2581  0.2581  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.44270444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70627874
  PAW double counting   =    159918.03495576  -158696.02644593
  entropy T*S    EENTRO =         0.06068958
  eigenvalues    EBANDS =    -24603.00952336
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29339887 eV

  energy without entropy =     -904.35408844  energy(sigma->0) =     -904.31362873


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------



 eigenvalue-minimisations  : 38760
 total energy-change (2. order) :-0.1212097E-03  (-0.2618984E-05)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7848739 magnetization 

 Broyden mixing:
  rms(total) = 0.29661E-02    rms(broyden)= 0.29661E-02
  rms(prec ) = 0.30188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0899
  6.3912  4.8387  3.1282  2.5438  2.0957  1.9855  1.9855  1.5540  1.5540  1.5292
  1.5292  0.4302  1.1073  1.1073  0.8630  0.8630  0.7145  0.7145  0.5856  0.5856
  0.7024  0.7024  0.5745  0.5745  0.5659  0.1253  0.4821  0.2003  0.3728  0.3728
  0.3390  0.3265  0.3265  0.2949  0.2411  0.2682  0.2482  0.2581  0.2581  0.2574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.88500696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70865635
  PAW double counting   =    159917.82098723  -158695.81113379
  entropy T*S    EENTRO =         0.06063972
  eigenvalues    EBANDS =    -24602.57101342
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29352008 eV

  energy without entropy =     -904.35415980  energy(sigma->0) =     -904.31373332


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------



 eigenvalue-minimisations  : 28712
 total energy-change (2. order) :-0.3357575E-04  (-0.5891809E-06)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7850210 magnetization 

 Broyden mixing:
  rms(total) = 0.19730E-02    rms(broyden)= 0.19730E-02
  rms(prec ) = 0.20284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0951
  6.8013  4.8387  3.0650  2.3321  2.0205  2.0205  2.0578  1.7441  1.7441  1.5560
  1.5560  0.4302  1.1481  1.1481  0.9052  0.9052  0.7127  0.7127  0.7497  0.7497
  0.5856  0.5856  0.6157  0.6157  0.5479  0.1253  0.4841  0.2003  0.3726  0.3726
  0.3800  0.3390  0.3265  0.3265  0.2949  0.2411  0.2682  0.2482  0.2581  0.2581
  0.2574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.85023864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70832743
  PAW double counting   =    159917.71542630  -158695.70066876
  entropy T*S    EENTRO =         0.06065438
  eigenvalues    EBANDS =    -24602.61040514
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29355365 eV

  energy without entropy =     -904.35420803  energy(sigma->0) =     -904.31377178


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------



 eigenvalue-minimisations  : 25704
 total energy-change (2. order) :-0.1564590E-04  (-0.1991662E-06)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7850422 magnetization 

 Broyden mixing:
  rms(total) = 0.14334E-02    rms(broyden)= 0.14334E-02
  rms(prec ) = 0.14795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0990
  7.0171  4.8386  2.9005  2.2912  2.2473  2.2473  2.0514  1.8088  1.8088  1.5598
  1.5598  1.1622  1.1622  0.4302  0.9637  0.9637  0.7901  0.7901  0.7109  0.7109
  0.5856  0.5856  0.6308  0.6308  0.5482  0.1253  0.4854  0.4854  0.3728  0.3728
  0.2003  0.3390  0.3288  0.3259  0.2949  0.2411  0.3019  0.2682  0.2482  0.2581
  0.2581  0.2573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.82808422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70837433
  PAW double counting   =    159917.21957635  -158695.19988707
  entropy T*S    EENTRO =         0.06066689
  eigenvalues    EBANDS =    -24602.63756637
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29356930 eV

  energy without entropy =     -904.35423619  energy(sigma->0) =     -904.31379160


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------



 eigenvalue-minimisations  : 28280
 total energy-change (2. order) :-0.1633668E-04  (-0.2308202E-06)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7850421 magnetization 

 Broyden mixing:
  rms(total) = 0.20715E-02    rms(broyden)= 0.20715E-02
  rms(prec ) = 0.21117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1119
  7.3161  4.8387  3.2575  2.5365  2.5365  1.8408  1.8408  1.8734  1.8734  1.5582
  1.5582  1.1545  1.1545  1.2259  0.4302  0.8797  0.8797  0.7092  0.7092  0.7451
  0.5856  0.5856  0.6858  0.6858  0.5851  0.5851  0.1253  0.5253  0.4846  0.2003
  0.3728  0.3728  0.3391  0.3263  0.3263  0.2949  0.2411  0.2682  0.2482  0.2581
  0.2581  0.2574  0.2836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.83625598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70885385
  PAW double counting   =    159916.74846465  -158694.72390039
  entropy T*S    EENTRO =         0.06067070
  eigenvalues    EBANDS =    -24602.63476925
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29358564 eV

  energy without entropy =     -904.35425634  energy(sigma->0) =     -904.31380920


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------



 eigenvalue-minimisations  : 28872
 total energy-change (2. order) :-0.1724949E-04  (-0.1219980E-06)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7850103 magnetization 

 Broyden mixing:
  rms(total) = 0.21357E-02    rms(broyden)= 0.21357E-02
  rms(prec ) = 0.21832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1336
  7.8478  4.8387  3.5071  2.7004  2.7004  1.8434  1.8434  1.5576  1.5576  1.7653
  1.7653  1.7157  0.4302  1.1569  1.1569  0.9419  0.9419  0.7815  0.7815  0.7113
  0.7113  0.5856  0.5856  0.6296  0.6296  0.5940  0.1253  0.5309  0.4855  0.2003
  0.4103  0.3727  0.3727  0.3391  0.3265  0.3265  0.2949  0.2411  0.2682  0.2482
  0.2581  0.2581  0.2574  0.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.85479815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70911668
  PAW double counting   =    159916.92274151  -158694.89642934
  entropy T*S    EENTRO =         0.06066357
  eigenvalues    EBANDS =    -24602.61824794
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29360289 eV

  energy without entropy =     -904.35426646  energy(sigma->0) =     -904.31382408


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------



 eigenvalue-minimisations  : 28008
 total energy-change (2. order) :-0.9751820E-05  (-0.1318235E-06)
 number of electron    1015.9998468 magnetization 
 augmentation part      306.7850103 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5574.31516746
  Ewald energy   TEWEN  =    377866.92925028
  -Hartree energ DENC   =   -499664.87851207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4076.70885826
  PAW double counting   =    159917.26657645  -158695.24117333
  entropy T*S    EENTRO =         0.06066137
  eigenvalues    EBANDS =    -24602.59337410
  atomic energy  EATOM  =    134623.13893305
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -904.29361264 eV

  energy without entropy =     -904.35427401  energy(sigma->0) =     -904.31383310


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1766       2 -68.1903       3 -68.2564       4 -68.2577       5 -68.2120
       6 -68.2111       7 -68.1372       8 -68.1335       9 -68.1795      10 -67.9415
      11 -68.2553      12 -68.2062      13 -68.2076      14 -68.2044      15 -68.1003
      16 -68.1331      17 -68.1789      18 -68.1896      19 -68.2548      20 -68.2555
      21 -68.2065      22 -68.2108      23 -68.1084      24 -68.1334      25 -68.1804
      26 -68.1608      27 -68.2577      28 -68.2596      29 -68.2117      30 -68.2123
      31 -68.1346      32 -68.1345      33 -68.1764      34 -68.2966      35 -68.2514
      36 -68.2057      37 -68.2056      38 -68.2045      39 -68.0555      40 -68.1327
      41 -68.1764      42 -68.1776      43 -68.2517      44 -68.2585      45 -68.2032
      46 -68.2116      47 -68.0685      48 -68.1342      49 -68.1788      50 -68.1567
      51 -68.2576      52 -68.2598      53 -68.2144      54 -68.2138      55 -68.1312
      56 -68.1342      57 -68.1780      58 -68.2340      59 -68.2546      60 -68.2556
      61 -68.2071      62 -68.2085      63 -68.0929      64 -68.1339      65 -68.1784
      66 -68.1675      67 -68.2557      68 -68.2631      69 -68.2079      70 -68.2144
      71 -68.0809      72 -68.1340      73 -32.0227      74 -35.2806      75 -35.0697
      76 -65.1574
 
 
 
 E-fermi :   3.8104     XC(G=0):  -8.0527     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2820      2.00000
      2     -70.2526      2.00000
      3     -70.2362      2.00000
      4     -70.2332      2.00000
      5     -70.2323      2.00000
      6     -70.2308      2.00000
      7     -70.2285      2.00000
      8     -70.2210      2.00000
      9     -70.2201      2.00000
     10     -70.2188      2.00000
     11     -70.2151      2.00000
     12     -70.2102      2.00000
     13     -70.2086      2.00000
     14     -70.2067      2.00000
     15     -70.2061      2.00000
     16     -70.2044      2.00000
     17     -70.2030      2.00000
     18     -70.1895      2.00000
     19     -70.1801      2.00000
     20     -70.1780      2.00000
     21     -70.1704      2.00000
     22     -70.1693      2.00000
     23     -70.1682      2.00000
     24     -70.1664      2.00000
     25     -70.1626      2.00000
     26     -70.1622      2.00000
     27     -70.1620      2.00000
     28     -70.1526      2.00000
     29     -70.1489      2.00000
     30     -70.1419      2.00000
     31     -70.1396      2.00000
     32     -70.1386      2.00000
     33     -70.1383      2.00000
     34     -70.1381      2.00000
     35     -70.1329      2.00000
     36     -70.1271      2.00000
     37     -70.1267      2.00000
     38     -70.1246      2.00000
     39     -70.1240      2.00000
     40     -70.1208      2.00000
     41     -70.1201      2.00000
     42     -70.1196      2.00000
     43     -70.1193      2.00000
     44     -70.1187      2.00000
     45     -70.1150      2.00000
     46     -70.1069      2.00000
     47     -70.1065      2.00000
     48     -70.1063      2.00000
     49     -70.1056      2.00000
     50     -70.1049      2.00000
     51     -70.0974      2.00000
     52     -70.0897      2.00000
     53     -70.0891      2.00000
     54     -70.0697      2.00000
     55     -70.0693      2.00000
     56     -70.0691      2.00000
     57     -70.0688      2.00000
     58     -70.0685      2.00000
     59     -70.0648      2.00000
     60     -70.0620      2.00000
     61     -70.0615      2.00000
     62     -70.0613      2.00000
     63     -70.0609      2.00000
     64     -70.0563      2.00000
     65     -70.0432      2.00000
     66     -70.0371      2.00000
     67     -70.0333      2.00000
     68     -70.0257      2.00000
     69     -70.0170      2.00000
     70     -70.0062      2.00000
     71     -69.9945      2.00000
     72     -69.8748      2.00000
     73     -34.9893      2.00000
     74     -34.9887      2.00000
     75     -34.9845      2.00000
     76     -34.9807      2.00000
     77     -34.9677      2.00000
     78     -34.9670      2.00000
     79     -34.9656      2.00000
     80     -34.9648      2.00000
     81     -34.9594      2.00000
     82     -34.9589      2.00000
     83     -34.9567      2.00000
     84     -34.9565      2.00000
     85     -34.8645      2.00000
     86     -34.8626      2.00000
     87     -34.8587      2.00000
     88     -34.8493      2.00000
     89     -34.8317      2.00000
     90     -34.8316      2.00000
     91     -34.8313      2.00000
     92     -34.8302      2.00000
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 k-point    29 :      -0.4000   -0.2000    0.3333
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    385       0.6050      2.00000
    386       0.6470      2.00000
    387       0.6857      2.00000
    388       0.7420      2.00000
    389       0.8182      2.00000
    390       0.8322      2.00000
    391       0.8358      2.00000
    392       0.8382      2.00000
    393       0.8713      2.00000
    394       0.9085      2.00000
    395       0.9103      2.00000
    396       0.9201      2.00000
    397       0.9478      2.00000
    398       0.9544      2.00000
    399       0.9593      2.00000
    400       0.9882      2.00000
    401       1.0448      2.00000
    402       1.0948      2.00000
    403       1.1534      2.00000
    404       1.1790      2.00000
    405       1.1828      2.00000
    406       1.1890      2.00000
    407       1.2043      2.00000
    408       1.2201      2.00000
    409       1.2400      2.00000
    410       1.2898      2.00000
    411       1.3032      2.00000
    412       1.3343      2.00000
    413       1.3444      2.00000
    414       1.3480      2.00000
    415       1.3973      2.00000
    416       1.4032      2.00000
    417       1.4133      2.00000
    418       1.4298      2.00000
    419       1.4331      2.00000
    420       1.4408      2.00000
    421       1.4639      2.00000
    422       1.4751      2.00000
    423       1.4833      2.00000
    424       1.5472      2.00000
    425       1.5496      2.00000
    426       1.5676      2.00000
    427       1.5791      2.00000
    428       1.5824      2.00000
    429       1.6187      2.00000
    430       1.6219      2.00000
    431       1.6310      2.00000
    432       1.6994      2.00000
    433       1.7187      2.00000
    434       1.7644      2.00000
    435       1.7655      2.00000
    436       1.7675      2.00000
    437       1.7764      2.00000
    438       1.7812      2.00000
    439       1.7845      2.00000
    440       1.8024      2.00000
    441       1.8172      2.00000
    442       1.8473      2.00000
    443       1.8951      2.00000
    444       1.8963      2.00000
    445       1.9359      2.00000
    446       1.9599      2.00000
    447       1.9665      2.00000
    448       1.9685      2.00000
    449       1.9736      2.00000
    450       1.9877      2.00000
    451       2.0427      2.00000
    452       2.1160      2.00000
    453       2.1231      2.00000
    454       2.1330      2.00000
    455       2.1474      2.00000
    456       2.1499      2.00000
    457       2.1600      2.00000
    458       2.1742      2.00000
    459       2.2057      2.00000
    460       2.2298      2.00000
    461       2.2567      2.00000
    462       2.2838      2.00000
    463       2.2958      2.00000
    464       2.3243      2.00000
    465       2.3516      2.00000
    466       2.3694      2.00000
    467       2.3948      2.00000
    468       2.5344      2.00000
    469       2.5457      2.00000
    470       2.5724      2.00000
    471       2.6222      2.00000
    472       2.6426      2.00000
    473       2.6751      2.00000
    474       2.7788      2.00000
    475       2.8744      2.00000
    476       2.8821      2.00000
    477       3.0276      2.00000
    478       3.0390      2.00000
    479       3.1742      2.00007
    480       3.1820      2.00008
    481       3.2046      2.00016
    482       3.2316      2.00033
    483       3.2808      2.00117
    484       3.2871      2.00135
    485       3.3856      2.01049
    486       3.3939      2.01214
    487       3.4237      2.01970
    488       3.4326      2.02250
    489       3.4448      2.02676
    490       3.4616      2.03334
    491       3.4669      2.03560
    492       3.4736      2.03851
    493       3.4767      2.03987
    494       3.4819      2.04222
    495       3.4981      2.04967
    496       3.5179      2.05855
    497       3.5268      2.06220
    498       3.5435      2.06772
    499       3.5539      2.06997
    500       3.5875      2.06660
    501       3.5932      2.06379
    502       3.6227      2.03506
    503       3.6307      2.02229
    504       3.6398      2.00484
    505       3.6475      1.98738
    506       3.6598      1.95402
    507       3.6652      1.93737
    508       3.6854      1.86204
    509       3.7121      1.73106
    510       3.7371      1.57664
    511       3.8502      0.67020
    512       3.9279      0.17155
    513       3.9338      0.14503
    514       3.9927     -0.02660
    515       4.0322     -0.06609
    516       4.1148     -0.05333
    517       4.2175     -0.01424
    518       4.2459     -0.00865
    519       4.2472     -0.00844
    520       4.2924     -0.00343
    521       4.3215     -0.00180
    522       4.3456     -0.00102
    523       4.4376     -0.00009
    524       4.5009     -0.00001
    525       4.5573     -0.00000
    526       4.5763     -0.00000
    527       4.5837     -0.00000
    528       4.6410     -0.00000
    529       4.6644     -0.00000
    530       4.6844     -0.00000
    531       4.6915     -0.00000
    532       4.7118     -0.00000
    533       4.8418     -0.00000
    534       4.9448     -0.00000
    535       4.9491     -0.00000
    536       4.9898     -0.00000
    537       4.9992     -0.00000
    538       5.0339     -0.00000
    539       5.0378     -0.00000
    540       5.0497     -0.00000
    541       5.0563     -0.00000
    542       5.0841     -0.00000
    543       5.1034     -0.00000
    544       5.1209     -0.00000
    545       5.1456     -0.00000
    546       5.1548     -0.00000
    547       5.1837     -0.00000
    548       5.1944     -0.00000
    549       5.2070     -0.00000
    550       5.3035     -0.00000
    551       5.3121     -0.00000
    552       5.3564     -0.00000
    553       5.3650     -0.00000
    554       5.3674     -0.00000
    555       5.3734     -0.00000
    556       5.3747     -0.00000
    557       5.4048     -0.00000
    558       5.4436     -0.00000
    559       5.4555     -0.00000
    560       5.4598     -0.00000
    561       5.4664     -0.00000
    562       5.4861     -0.00000
    563       5.5016     -0.00000
    564       5.5020     -0.00000
    565       5.5730     -0.00000
    566       5.6256     -0.00000
    567       5.6293     -0.00000
    568       5.6371     -0.00000
    569       5.6578     -0.00000
    570       5.6596     -0.00000
    571       5.6620     -0.00000
    572       5.6673     -0.00000
    573       5.6697     -0.00000
    574       5.6714     -0.00000
    575       5.6860     -0.00000
    576       5.6891     -0.00000
    577       5.7101     -0.00000
    578       5.7457     -0.00000
    579       5.8051     -0.00000
    580       5.8301     -0.00000
    581       5.8599     -0.00000
    582       5.9445     -0.00000
    583       5.9473     -0.00000
    584       5.9579     -0.00000
    585       5.9686     -0.00000
    586       5.9751     -0.00000
    587       6.0172     -0.00000
    588       6.0491     -0.00000
    589       6.0691     -0.00000
    590       6.1076     -0.00000
    591       6.1275     -0.00000
    592       6.1669     -0.00000
    593       6.1727     -0.00000
    594       6.1822     -0.00000
    595       6.1837     -0.00000
    596       6.1963     -0.00000
    597       6.2053     -0.00000
    598       6.2472     -0.00000
    599       6.2561     -0.00000
    600       6.2734     -0.00000
    601       6.2785     -0.00000
    602       6.2810     -0.00000
    603       6.2930     -0.00000
    604       6.3062     -0.00000
    605       6.3682     -0.00000
    606       6.3892     -0.00000
    607       6.3944     -0.00000
    608       6.4602     -0.00000
    609       6.4831     -0.00000
    610       6.5004     -0.00000
    611       6.5318     -0.00000
    612       6.5854     -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
-28.639  13.172   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.172   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.339  -0.000   0.000   9.156   0.000  -0.000
  0.063   0.007  -0.000 -28.452  -0.000   0.000   9.228   0.000
  0.000  -0.000   0.000  -0.000 -28.340  -0.000   0.000   9.157
 -0.000  -0.000   9.156   0.000  -0.000   5.406  -0.000   0.000
 -0.026  -0.020   0.000   9.228   0.000  -0.000   5.388  -0.000
 -0.000  -0.000  -0.000   0.000   9.157   0.000  -0.000   5.406
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
 -0.000   0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000   0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.031  -0.000  -0.000  -0.000   0.000   0.030
 -0.023   1.372  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.045   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000   0.000   0.000  -0.166
 -0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   4.200   0.000  -0.000   0.000  -0.000  -1.942  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.000   4.014  -0.000   0.000   0.000  -0.000  -1.872   0.000
 -0.031  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.000  -0.000   3.669  -0.000   0.000   0.000   0.000  -1.843
 -0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.357   0.000   0.000  -0.000   4.014   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   4.311   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -1.942  -0.000   0.000   0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.045   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.872   0.000  -0.000  -0.000   0.000   0.978  -0.000
  0.030   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.843   0.000  -0.000  -0.000  -0.000   0.993
  0.000  -0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203   0.000  -0.000   0.000  -1.872  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  453575.38965453570.86024************   -26.50769   -12.03258   -18.01921
  Hartree486887.92604486859.06408************    -7.50167    -3.73034    -2.57194
  E(xc)   -4789.86075 -4789.75939 -4795.36032    -0.10903    -0.01333    -0.07383
  Local  ************************985293.62601    29.13117    12.65331    16.48206
  n-local  -107.74487  -107.58409  -141.98788    -0.15233     0.08859    -0.48131
  augment  4738.14197  4738.26523  4721.09529    -0.03261     0.23059     0.10891
  Kinetic 12674.94249 12667.99703 12664.35481     6.24955     3.14924     4.47441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -69.9051473    -69.9266247    -45.2337567      1.0773888      0.3454725     -0.0809113
  in kB      -49.7676879    -49.7829783    -32.2033437      0.7670272      0.2459528     -0.0576033
  external PRESSURE =     -43.9180033 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E-01 -.750E-03 0.575E+04   -.158E-01 0.432E-02 -.574E+04   -.384E-02 -.976E-03 -.632E+01   -.797E-05 0.113E-02 -.693E-02
   0.200E+02 0.275E+02 -.570E+04   -.198E+02 -.276E+02 0.569E+04   -.206E+00 0.858E-01 0.664E+01   -.526E-03 -.298E-02 0.119E-01
   0.166E-01 -.315E-01 0.257E+04   -.659E-02 0.318E-01 -.257E+04   -.485E-02 0.154E-02 -.534E+00   0.294E-04 0.141E-03 -.193E-01
   0.360E+01 0.338E+01 -.249E+04   -.357E+01 -.331E+01 0.249E+04   -.142E-01 -.627E-01 0.510E+00   -.246E-03 -.218E-02 -.161E-01
   0.950E-01 -.221E+00 -.806E+03   -.956E-01 0.211E+00 0.806E+03   -.514E-02 0.485E-02 0.234E-01   0.202E-03 -.920E-04 -.249E-01
   0.507E+00 0.468E+00 0.885E+03   -.497E+00 -.450E+00 -.885E+03   -.588E-02 -.128E-01 0.210E-01   0.323E-04 -.841E-03 -.228E-01
   0.123E+01 -.950E+00 -.421E+04   -.124E+01 0.932E+00 0.421E+04   -.135E-01 -.805E-02 -.118E+01   0.275E-03 -.665E-03 -.498E-03
   0.977E-01 0.915E-01 0.427E+04   -.957E-01 -.924E-01 -.427E+04   0.199E-02 -.266E-03 0.121E+01   -.395E-03 0.338E-03 -.144E-01
   0.183E-01 0.113E+00 0.575E+04   -.164E-01 -.118E+00 -.574E+04   -.200E-02 -.378E-02 -.631E+01   0.448E-03 -.581E-03 -.690E-02
   0.534E+02 0.109E+02 -.560E+04   -.542E+02 -.107E+02 0.560E+04   0.431E+00 -.539E+00 -.148E+00   -.657E-03 0.149E-02 0.110E-01
   -.105E-01 0.201E+00 0.257E+04   0.391E-02 -.204E+00 -.257E+04   0.252E-02 0.399E-02 -.530E+00   0.137E-03 -.297E-03 -.202E-01
   0.548E+01 0.876E+00 -.249E+04   -.539E+01 -.913E+00 0.249E+04   -.723E-01 0.148E-01 -.323E+00   -.122E-02 0.272E-03 -.168E-01
   -.818E-01 0.138E+01 -.804E+03   0.108E+00 -.134E+01 0.804E+03   -.354E-01 -.538E-01 -.234E-01   -.374E-03 -.105E-02 -.257E-01
   0.599E+00 0.114E+00 0.886E+03   -.595E+00 -.101E+00 -.886E+03   -.436E-02 -.129E-01 -.746E-01   0.137E-04 0.129E-03 -.237E-01
   -.821E+00 0.768E+01 -.420E+04   0.110E+01 -.733E+01 0.420E+04   -.356E+00 -.295E+00 -.112E+01   -.227E-02 -.197E-02 -.128E-02
   0.102E+00 0.128E-01 0.427E+04   -.103E+00 -.124E-01 -.427E+04   -.573E-02 -.940E-03 0.122E+01   -.580E-04 -.731E-03 -.141E-01
   0.142E-01 -.108E+00 0.575E+04   -.170E-01 0.114E+00 -.574E+04   0.132E-02 0.362E-02 -.631E+01   0.127E-03 -.556E-03 -.668E-02
   0.217E+02 -.327E+02 -.570E+04   -.216E+02 0.331E+02 0.569E+04   -.134E+00 -.270E+00 0.690E+01   0.491E-04 0.143E-02 0.121E-01
   -.535E-02 -.172E+00 0.257E+04   0.145E-02 0.172E+00 -.257E+04   0.855E-03 -.399E-02 -.530E+00   0.963E-04 0.155E-03 -.194E-01
   0.396E+01 -.422E+01 -.249E+04   -.396E+01 0.416E+01 0.249E+04   -.501E-02 0.671E-01 0.520E+00   -.240E-03 0.188E-02 -.153E-01
   -.944E-02 -.117E+01 -.803E+03   0.567E-01 0.113E+01 0.803E+03   -.513E-01 0.486E-01 -.248E-01   -.275E-03 0.115E-02 -.255E-01
   0.532E+00 -.567E+00 0.885E+03   -.525E+00 0.551E+00 -.885E+03   -.393E-02 0.117E-01 0.160E-01   0.138E-03 0.707E-03 -.227E-01
   0.554E+00 -.710E+01 -.419E+04   -.297E+00 0.672E+01 0.420E+04   -.300E+00 0.301E+00 -.111E+01   -.102E-02 0.264E-02 -.623E-03
   0.965E-01 -.107E+00 0.427E+04   -.972E-01 0.105E+00 -.427E+04   0.831E-03 0.213E-02 0.121E+01   0.527E-03 0.403E-03 -.134E-01
   0.840E-01 -.361E-02 0.575E+04   -.939E-01 0.459E-02 -.574E+04   0.322E-02 -.158E-02 -.630E+01   0.692E-04 0.100E-03 -.688E-02
   -.292E+01 0.517E+02 -.568E+04   0.298E+01 -.527E+02 0.567E+04   -.104E+00 0.529E+00 0.664E+01   0.103E-02 -.121E-02 0.124E-01
   0.174E+00 -.393E-01 0.257E+04   -.180E+00 0.384E-01 -.257E+04   0.605E-02 0.274E-02 -.529E+00   0.739E-04 -.162E-03 -.193E-01
   -.199E+00 0.529E+01 -.249E+04   0.207E+00 -.519E+01 0.249E+04   -.930E-02 -.732E-01 0.527E+00   0.316E-03 -.207E-02 -.158E-01
   0.119E+01 -.320E+00 -.804E+03   -.119E+01 0.317E+00 0.803E+03   -.503E-03 0.151E-02 0.147E-01   0.513E-05 -.740E-04 -.249E-01
   -.701E-02 0.576E+00 0.886E+03   0.672E-02 -.562E+00 -.886E+03   -.259E-02 -.135E-01 0.197E-01   0.666E-04 -.831E-03 -.227E-01
   0.645E+01 -.179E+01 -.420E+04   -.645E+01 0.178E+01 0.420E+04   0.450E-01 0.128E-01 -.115E+01   0.443E-04 -.940E-03 -.425E-03
   -.871E-02 0.109E+00 0.427E+04   0.567E-02 -.100E+00 -.427E+04   -.123E-02 -.998E-02 0.122E+01   -.179E-03 -.627E-03 -.137E-01
   0.110E+00 0.124E+00 0.575E+04   -.102E+00 -.128E+00 -.574E+04   -.330E-02 0.288E-02 -.632E+01   -.103E-02 -.219E-03 -.676E-02
   -.855E+01 0.108E+02 -.543E+04   0.873E+01 -.107E+02 0.543E+04   0.115E+00 0.346E-01 0.197E+01   0.275E-02 0.661E-03 0.160E-01
   0.208E+00 0.218E+00 0.257E+04   -.206E+00 -.226E+00 -.257E+04   -.180E-02 -.159E-02 -.540E+00   -.189E-03 -.165E-03 -.198E-01
   0.446E+00 0.167E+01 -.248E+04   -.496E+00 -.169E+01 0.248E+04   0.365E-01 0.566E-02 -.486E+00   0.120E-02 0.947E-05 -.171E-01
   0.170E+01 0.179E+01 -.801E+03   -.169E+01 -.175E+01 0.801E+03   -.200E-03 -.584E-01 -.220E-01   0.119E-03 -.152E-02 -.264E-01
   0.183E-01 0.126E+00 0.887E+03   -.291E-01 -.123E+00 -.887E+03   0.767E-02 -.198E-02 -.928E-01   0.188E-03 0.205E-03 -.236E-01
   0.141E+02 0.147E+02 -.417E+04   -.142E+02 -.142E+02 0.417E+04   0.944E-01 -.599E+00 -.112E+01   0.688E-03 -.353E-02 -.177E-02
   -.675E-02 0.149E-01 0.427E+04   0.419E-02 -.133E-01 -.427E+04   0.341E-02 -.443E-03 0.122E+01   -.358E-03 0.391E-03 -.136E-01
   0.113E+00 -.121E+00 0.575E+04   -.102E+00 0.123E+00 -.574E+04   -.525E-02 -.311E-02 -.632E+01   0.291E-03 0.127E-03 -.660E-02
   -.485E+01 -.600E+02 -.568E+04   0.490E+01 0.610E+02 0.567E+04   0.666E-01 -.519E+00 0.684E+01   -.630E-03 0.772E-03 0.125E-01
   0.218E+00 -.180E+00 0.257E+04   -.211E+00 0.188E+00 -.257E+04   -.163E-02 0.238E-02 -.543E+00   0.177E-03 0.326E-03 -.196E-01
   -.384E+00 -.667E+01 -.249E+04   0.375E+00 0.663E+01 0.249E+04   0.159E-01 0.623E-01 0.522E+00   0.859E-04 0.203E-02 -.156E-01
   0.180E+01 -.149E+01 -.800E+03   -.180E+01 0.144E+01 0.800E+03   -.593E-02 0.657E-01 -.281E-01   -.376E-04 0.163E-02 -.264E-01
   -.257E-01 -.705E+00 0.886E+03   0.169E-01 0.685E+00 -.886E+03   0.106E-01 0.144E-01 0.125E-01   0.163E-04 0.600E-03 -.229E-01
   0.182E+02 -.153E+02 -.416E+04   -.182E+02 0.146E+02 0.417E+04   -.226E-01 0.638E+00 -.112E+01   -.357E-03 0.461E-02 -.609E-03
   -.121E-01 -.119E+00 0.427E+04   0.631E-02 0.113E+00 -.427E+04   0.999E-03 0.942E-02 0.121E+01   0.169E-04 0.226E-03 -.138E-01
   -.100E+00 -.663E-02 0.575E+04   0.110E+00 0.401E-02 -.574E+04   0.959E-03 -.525E-03 -.632E+01   -.742E-04 -.198E-03 -.692E-02
   -.169E+02 0.225E+02 -.571E+04   0.167E+02 -.225E+02 0.570E+04   0.186E+00 -.741E-01 0.644E+01   -.493E-03 -.293E-03 0.130E-01
   -.196E+00 -.343E-01 0.257E+04   0.187E+00 0.361E-01 -.257E+04   0.709E-03 -.440E-03 -.523E+00   -.912E-04 -.187E-03 -.192E-01
   -.335E+01 0.388E+01 -.250E+04   0.335E+01 -.386E+01 0.249E+04   0.105E-01 -.286E-01 0.502E+00   -.664E-04 -.107E-02 -.155E-01
   -.129E+01 -.267E+00 -.804E+03   0.129E+01 0.276E+00 0.804E+03   0.233E-02 -.915E-02 0.259E-02   -.187E-03 0.305E-04 -.251E-01
   -.495E+00 0.504E+00 0.885E+03   0.491E+00 -.494E+00 -.885E+03   0.222E-02 -.807E-02 0.187E-01   -.116E-03 -.711E-03 -.228E-01
   -.770E+01 -.129E+01 -.420E+04   0.769E+01 0.127E+01 0.420E+04   -.337E-01 -.114E-01 -.116E+01   -.352E-03 0.350E-03 -.533E-03
   -.890E-01 0.991E-01 0.427E+04   0.900E-01 -.945E-01 -.427E+04   -.130E-02 0.837E-03 0.122E+01   0.576E-03 -.907E-04 -.142E-01
   -.122E+00 0.134E+00 0.575E+04   0.119E+00 -.126E+00 -.574E+04   0.151E-02 -.507E-02 -.631E+01   0.602E-03 -.327E-03 -.685E-02
   -.427E+02 0.188E+01 -.568E+04   0.435E+02 -.196E+01 0.567E+04   -.502E+00 0.796E-01 0.735E+01   -.141E-02 -.170E-03 0.127E-01
   -.202E+00 0.236E+00 0.257E+04   0.203E+00 -.235E+00 -.257E+04   0.412E-02 -.765E-03 -.540E+00   0.625E-04 -.218E-03 -.194E-01
   -.576E+01 0.614E+00 -.249E+04   0.575E+01 -.624E+00 0.249E+04   0.169E-01 0.189E-02 0.551E+00   0.364E-04 0.655E-04 -.157E-01
   -.164E+01 0.199E+01 -.801E+03   0.158E+01 -.193E+01 0.801E+03   0.517E-01 -.575E-01 -.136E-01   0.264E-03 -.103E-02 -.258E-01
   -.615E+00 0.840E-01 0.886E+03   0.624E+00 -.900E-01 -.886E+03   -.715E-02 0.598E-02 0.923E-02   -.206E-03 0.106E-03 -.231E-01
   -.144E+02 0.184E+02 -.417E+04   0.141E+02 -.181E+02 0.418E+04   0.296E+00 -.292E+00 -.112E+01   0.157E-02 -.228E-02 0.554E-04
   -.102E+00 0.111E-01 0.427E+04   0.985E-01 -.118E-01 -.427E+04   0.523E-02 0.165E-02 0.121E+01   0.369E-03 -.517E-03 -.138E-01
   -.124E+00 -.134E+00 0.575E+04   0.119E+00 0.122E+00 -.574E+04   0.286E-02 0.984E-02 -.631E+01   -.402E-03 0.539E-03 -.665E-02
   -.168E+02 -.240E+02 -.571E+04   0.166E+02 0.241E+02 0.570E+04   0.162E+00 0.116E+00 0.651E+01   0.648E-03 0.462E-03 0.128E-01
   -.211E+00 -.199E+00 0.257E+04   0.210E+00 0.199E+00 -.257E+04   0.285E-02 0.419E-04 -.537E+00   -.246E-03 0.394E-03 -.194E-01
   -.357E+01 -.446E+01 -.249E+04   0.357E+01 0.446E+01 0.249E+04   -.728E-02 0.179E-01 0.515E+00   0.181E-03 0.101E-02 -.156E-01
   -.179E+01 -.171E+01 -.800E+03   0.174E+01 0.166E+01 0.800E+03   0.457E-01 0.452E-01 -.245E-02   0.286E-03 0.997E-03 -.260E-01
   -.506E+00 -.595E+00 0.885E+03   0.508E+00 0.584E+00 -.885E+03   -.180E-02 0.791E-02 0.178E-01   -.182E-03 0.620E-03 -.228E-01
   -.196E+02 -.188E+02 -.417E+04   0.195E+02 0.187E+02 0.417E+04   0.302E+00 0.299E+00 -.119E+01   0.119E-02 0.184E-02 -.103E-03
   -.877E-01 -.110E+00 0.427E+04   0.909E-01 0.106E+00 -.427E+04   -.257E-02 -.274E-02 0.122E+01   -.541E-03 0.602E-03 -.135E-01
   0.787E+01 -.394E+01 -.437E+03   -.789E+01 0.442E+01 0.442E+03   0.404E-01 -.223E+00 -.265E+01   0.499E-04 0.149E-03 0.145E-02
   -.558E+00 0.626E+02 -.376E+03   0.577E+00 -.672E+02 0.378E+03   0.195E+00 0.579E+01 -.191E+01   0.143E-03 0.938E-03 0.757E-03
   0.516E+02 -.311E+02 -.376E+03   -.553E+02 0.331E+02 0.378E+03   0.504E+01 -.264E+01 -.173E+01   0.893E-03 -.323E-03 0.837E-03
   -.464E+02 -.235E+02 -.193E+04   0.629E+02 0.336E+02 0.193E+04   -.183E+02 -.108E+02 0.166E+01   0.117E-02 0.595E-03 0.566E-02
 -----------------------------------------------------------------------------------------------
   0.130E+02 0.844E+01 0.146E+02   -.831E-12 0.760E-12 0.841E-11   -.130E+02 -.844E+01 -.137E+02   0.284E-02 0.154E-02 -.825E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.000352      0.003748      1.641381
      2.38528      2.38528     17.92639        -0.052645      0.007805     -1.700743
      0.79509      0.79509      9.97546         0.005177      0.002005     -0.040634
      2.38528      2.38528     14.74602         0.012304      0.012150     -0.008652
      0.79509      0.79509     13.15583        -0.005546     -0.005544     -0.037344
      2.38528      2.38528     11.56565         0.003355      0.004282      0.068359
      0.79509      0.79509     16.33620        -0.018114     -0.027276      1.668347
      2.38528      2.38528      8.38528         0.003583     -0.000834     -1.632884
      0.79509      3.97546      6.79509         0.000279     -0.009383      1.658175
      2.38541      5.56856     17.95984        -0.328360     -0.288343     -3.519853
      0.79509      3.97546      9.97546        -0.003929      0.001155     -0.041928
      2.38528      5.56565     14.74602         0.013721     -0.022535     -0.135223
      0.79509      3.97546     13.15583        -0.009662     -0.013751     -0.066282
      2.38528      5.56565     11.56565        -0.000257     -0.000278      0.034070
      0.79509      3.97546     16.33620        -0.077637      0.048246      1.603225
      2.38528      5.56565      8.38528        -0.006124     -0.001321     -1.631551
      0.79509      7.15583      6.79509        -0.001368      0.008918      1.659104
      2.38528      8.74602     17.92639        -0.007722      0.052042     -1.591947
      0.79509      7.15583      9.97546        -0.002966     -0.003676     -0.036596
      2.38528      8.74602     14.74602        -0.006389      0.015468     -0.011125
      0.79509      7.15583     13.15583        -0.004361      0.012232     -0.072284
      2.38528      8.74602     11.56565         0.002355     -0.003707      0.063679
      0.79509      7.15583     16.33620        -0.044217     -0.073970      1.667047
      2.38528      8.74602      8.38528         0.000681     -0.000012     -1.633019
      3.97546      0.79509      6.79509        -0.006632     -0.000489      1.664955
      5.56565      2.38528     17.92639        -0.041395     -0.461944     -1.894178
      3.97546      0.79509      9.97546         0.000473      0.001733     -0.050330
      5.56565      2.38528     14.74602        -0.001214      0.020430      0.004138
      3.97546      0.79509     13.15583         0.001141     -0.001312     -0.045684
      5.56565      2.38528     11.56565        -0.002830     -0.000547      0.074439
      3.97546      0.79509     16.33620         0.047675      0.001827      1.764811
      5.56565      2.38528      8.38528        -0.004469     -0.001762     -1.629976
      3.97546      3.97546      6.79509         0.002826     -0.001253      1.650939
      5.57711      5.58633     17.94535         0.300898      0.183295      0.371976
      3.97546      3.97546      9.97546        -0.000384     -0.010246     -0.038286
      5.56565      5.56565     14.74602        -0.011649     -0.014198     -0.032572
      3.97546      3.97546     13.15583         0.012490     -0.014019     -0.079358
      5.56565      5.56565     11.56565        -0.002887      0.001027      0.043607
      3.97546      3.97546     16.33620        -0.030751     -0.122293      1.303497
      5.56565      5.56565      8.38528         0.000483      0.001480     -1.637498
      3.97546      7.15583      6.79509         0.005792     -0.000397      1.655448
      5.56565      8.74602     17.92639         0.117251      0.393632     -1.855114
      3.97546      7.15583      9.97546         0.005105      0.010510     -0.041429
      5.56565      8.74602     14.74602         0.006791      0.015043      0.030671
      3.97546      7.15583     13.15583         0.000265      0.010264     -0.088339
      5.56565      8.74602     11.56565         0.001721     -0.004916      0.074227
      3.97546      7.15583     16.33620         0.042351     -0.048342      1.413030
      5.56565      8.74602      8.38528        -0.004832      0.004408     -1.632168
      7.15583      0.79509      6.79509         0.010569     -0.003316      1.651919
      8.74602      2.38528     17.92639        -0.015754     -0.102925     -1.548803
      7.15583      0.79509      9.97546        -0.008645      0.001190     -0.047218
      8.74602      2.38528     14.74602         0.008932     -0.003915     -0.022615
      7.15583      0.79509     13.15583         0.003169      0.000543     -0.036138
      8.74602      2.38528     11.56565        -0.001958      0.001643      0.069195
      7.15583      0.79509     16.33620        -0.038908     -0.037100      1.757844
      8.74602      2.38528      8.38528         0.000260      0.005342     -1.629204
      7.15583      3.97546      6.79509        -0.001382      0.002077      1.659310
      8.74602      5.56565     17.92639         0.230758      0.003902     -1.952560
      7.15583      3.97546      9.97546         0.004994     -0.000192     -0.044840
      8.74602      5.56565     14.74602        -0.000155     -0.007690      0.054906
      7.15583      3.97546     13.15583        -0.008107     -0.007318     -0.061725
      8.74602      5.56565     11.56565         0.001061      0.000098      0.077715
      7.15583      3.97546     16.33620        -0.022771      0.020959      1.514102
      8.74602      5.56565      8.38528         0.002203      0.000434     -1.634894
      7.15583      7.15583      6.79509        -0.001979     -0.000993      1.657594
      8.74602      8.74602     17.92639        -0.018192      0.176175     -1.650714
      7.15583      7.15583      9.97546         0.001093      0.000479     -0.048215
      8.74602      8.74602     14.74602        -0.006072      0.020301     -0.040435
      7.15583      7.15583     13.15583         0.001803      0.004864     -0.064709
      8.74602      8.74602     11.56565         0.000884     -0.002433      0.068484
      7.15583      7.15583     16.33620         0.168173      0.162820      1.369617
      8.74602      8.74602      8.38528         0.000038     -0.005384     -1.632592
      2.39160      5.70938     19.57367         0.021660      0.258690      2.420254
      5.57407      4.61041     20.32774         0.214103      1.206773     -0.001000
      4.70449      6.08869     20.31347         1.321751     -0.637886     -0.150830
      5.61949      5.62012     19.99493        -1.777557     -0.736495     -0.664579
 -----------------------------------------------------------------------------------
    total drift:                                0.000830     -0.001816     -0.009131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -904.2936126380 eV

  energy  without entropy=     -904.3542740106  energy(sigma->0) =     -904.31383310
 


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




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




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




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



 eigenvalue-minimisations  : 48252
 total energy-change (2. order) : 0.7755699E+01  (-0.4587003E+02)
 number of electron    1015.9998501 magnetization 
 augmentation part      307.0000552 magnetization 

  free energy =  -0.896537904353E+03  energy without entropy=  -0.896610944546E+03


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




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



 eigenvalue-minimisations  : 46632
 total energy-change (2. order) :-0.9406140E+01  (-0.1016749E+02)
 number of electron    1015.9998504 magnetization 
 augmentation part      306.8698645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.905944044552E+03  energy without entropy=  -0.906000877903E+03


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




----------------------------------------- Iteration    2(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58376
 total energy-change (2. order) :-0.1732050E+01  (-0.5641243E+00)
 number of electron    1015.9998504 magnetization 
 augmentation part      306.7305936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5356
  0.7000  0.3713

  free energy =  -0.907676094526E+03  energy without entropy=  -0.907693032767E+03


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63000
 total energy-change (2. order) : 0.1238513E+01  (-0.9537919E+00)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8401108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  1.1206  0.8577  0.0756

  free energy =  -0.906437581525E+03  energy without entropy=  -0.906410142419E+03


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59456
 total energy-change (2. order) : 0.4278067E+00  (-0.3320480E+00)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8733611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  1.5486  0.9679  0.3241  0.0768

  free energy =  -0.906009774837E+03  energy without entropy=  -0.906076587748E+03


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58768
 total energy-change (2. order) : 0.3096724E+00  (-0.1419108E+00)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8158877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  1.8398  0.9012  0.4950  0.0768  0.2927

  free energy =  -0.905700102474E+03  energy without entropy=  -0.905781781181E+03


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




----------------------------------------- Iteration    2(   7)  ---------------------------------------



 eigenvalue-minimisations  : 59080
 total energy-change (2. order) : 0.4685420E-01  (-0.4179341E-01)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8357298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  2.0014  0.8012  0.8012  0.0768  0.3469  0.2773

  free energy =  -0.905653248274E+03  energy without entropy=  -0.905728136976E+03


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




----------------------------------------- Iteration    2(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58320
 total energy-change (2. order) : 0.8571275E-02  (-0.1401712E-01)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8210637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  2.1758  0.8280  0.8280  0.4879  0.0768  0.3046  0.2250

  free energy =  -0.905644676999E+03  energy without entropy=  -0.905723785333E+03


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




----------------------------------------- Iteration    2(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58312
 total energy-change (2. order) : 0.7836230E-02  (-0.3488981E-02)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8263043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1921  1.0371  1.0371  0.8230  0.0768  0.3857  0.2954  0.2263

  free energy =  -0.905636840769E+03  energy without entropy=  -0.905712972667E+03


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




----------------------------------------- Iteration    2(  10)  ---------------------------------------



 eigenvalue-minimisations  : 58656
 total energy-change (2. order) : 0.4967436E-04  (-0.1292999E-02)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8254106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.3333  1.2114  1.2114  0.8472  0.0768  0.4313  0.3335  0.2930  0.2208

  free energy =  -0.905636791095E+03  energy without entropy=  -0.905713839097E+03


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




----------------------------------------- Iteration    2(  11)  ---------------------------------------



 eigenvalue-minimisations  : 58544
 total energy-change (2. order) : 0.1843142E-02  (-0.8680113E-03)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8257257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.6186  1.2856  1.2856  0.7614  0.7614  0.0768  0.3949  0.2220  0.3006  0.2833

  free energy =  -0.905634947952E+03  energy without entropy=  -0.905711438324E+03


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




----------------------------------------- Iteration    2(  12)  ---------------------------------------



 eigenvalue-minimisations  : 57464
 total energy-change (2. order) : 0.1369963E-03  (-0.2921137E-03)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8242642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.6719  1.2619  1.2619  0.8532  0.8532  0.0768  0.4889  0.3791  0.2216  0.3029
  0.2765

  free energy =  -0.905634810956E+03  energy without entropy=  -0.905711737500E+03


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




----------------------------------------- Iteration    2(  13)  ---------------------------------------



 eigenvalue-minimisations  : 56896
 total energy-change (2. order) :-0.5315771E-04  (-0.7681885E-04)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8233165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.6630  1.2828  1.2828  0.8936  0.8936  0.6884  0.0768  0.3697  0.3697  0.2223
  0.2982  0.2771

  free energy =  -0.905634864114E+03  energy without entropy=  -0.905711507282E+03


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




----------------------------------------- Iteration    2(  14)  ---------------------------------------



 eigenvalue-minimisations  : 55928
 total energy-change (2. order) :-0.1998339E-04  (-0.2160490E-04)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8379
  2.6982  1.5514  1.5514  1.0289  0.9813  0.9813  0.0768  0.5284  0.3966  0.2219
  0.3090  0.2950  0.2722

  free energy =  -0.905634884097E+03  energy without entropy=  -0.905711510755E+03


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




----------------------------------------- Iteration    2(  15)  ---------------------------------------



 eigenvalue-minimisations  : 45928
 total energy-change (2. order) :-0.1128583E-03  (-0.7597957E-05)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8227983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8485
  2.6512  2.0287  1.2927  1.2927  0.9129  0.9129  0.7090  0.0768  0.5162  0.3953
  0.2219  0.3050  0.2915  0.2720

  free energy =  -0.905634996955E+03  energy without entropy=  -0.905711636117E+03


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




----------------------------------------- Iteration    2(  16)  ---------------------------------------



 eigenvalue-minimisations  : 43984
 total energy-change (2. order) :-0.6563088E-04  (-0.5483426E-05)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  2.6320  2.2898  1.2765  1.2765  0.9063  0.9063  0.8840  0.0768  0.5187  0.3968
  0.2219  0.3126  0.3020  0.2857  0.2721

  free energy =  -0.905635062586E+03  energy without entropy=  -0.905711640494E+03


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




----------------------------------------- Iteration    2(  17)  ---------------------------------------



 eigenvalue-minimisations  : 36272
 total energy-change (2. order) :-0.3194227E-04  (-0.2129771E-05)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8229043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8284
  2.7387  2.2752  1.2561  1.2561  0.9682  0.9414  0.9414  0.0768  0.5199  0.5199
  0.3919  0.2219  0.3053  0.2917  0.2703  0.2798

  free energy =  -0.905635094528E+03  energy without entropy=  -0.905711661046E+03


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




----------------------------------------- Iteration    2(  18)  ---------------------------------------



 eigenvalue-minimisations  : 27872
 total energy-change (2. order) :-0.3403786E-04  (-0.5759308E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8524
  2.8986  2.2387  1.4299  1.2605  1.2605  0.9197  0.9197  0.6400  0.6400  0.0768
  0.4452  0.3975  0.2219  0.3063  0.2929  0.2748  0.2680

  free energy =  -0.905635128566E+03  energy without entropy=  -0.905711690731E+03


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




----------------------------------------- Iteration    2(  19)  ---------------------------------------



 eigenvalue-minimisations  : 33456
 total energy-change (2. order) :-0.6263345E-04  (-0.6099875E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8780
  3.0133  2.3207  1.8054  1.3028  1.3028  0.9043  0.9043  0.7445  0.7445  0.0768
  0.5098  0.4182  0.3954  0.2219  0.3059  0.2927  0.2740  0.2672

  free energy =  -0.905635191200E+03  energy without entropy=  -0.905711755012E+03


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




----------------------------------------- Iteration    2(  20)  ---------------------------------------



 eigenvalue-minimisations  : 33000
 total energy-change (2. order) :-0.5253329E-04  (-0.4926291E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8875
  3.0560  2.5278  1.9110  1.2744  1.2744  0.8982  0.8982  0.8778  0.8778  0.0768
  0.5711  0.5033  0.3950  0.2219  0.3600  0.3059  0.2930  0.2738  0.2670

  free energy =  -0.905635243733E+03  energy without entropy=  -0.905711808005E+03


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




----------------------------------------- Iteration    2(  21)  ---------------------------------------



 eigenvalue-minimisations  : 29408
 total energy-change (2. order) :-0.3011344E-04  (-0.2404025E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8996
  3.2437  2.6520  1.9335  1.2478  1.2478  1.2133  0.8893  0.8893  0.7904  0.7567
  0.0768  0.5200  0.4364  0.3949  0.2219  0.3385  0.3058  0.2926  0.2738  0.2670

  free energy =  -0.905635273847E+03  energy without entropy=  -0.905711836996E+03


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




----------------------------------------- Iteration    2(  22)  ---------------------------------------



 eigenvalue-minimisations  : 31344
 total energy-change (2. order) :-0.2577339E-04  (-0.2174826E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9347
  3.7384  2.7130  1.9284  1.5972  1.2921  1.2921  0.9131  0.9131  0.8430  0.8430
  0.0768  0.5250  0.5124  0.2219  0.3920  0.3762  0.2670  0.2738  0.2927  0.3053
  0.3126

  free energy =  -0.905635299620E+03  energy without entropy=  -0.905711859078E+03


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




----------------------------------------- Iteration    2(  23)  ---------------------------------------



 eigenvalue-minimisations  : 30656
 total energy-change (2. order) :-0.2360798E-04  (-0.2177792E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9906
  4.6075  2.7779  2.2037  1.8073  1.3010  1.3010  0.9583  0.9583  0.8848  0.8848
  0.0768  0.5826  0.5587  0.4735  0.3955  0.2219  0.3629  0.2669  0.2738  0.3058
  0.2924  0.2972

  free energy =  -0.905635323228E+03  energy without entropy=  -0.905711880449E+03


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




----------------------------------------- Iteration    2(  24)  ---------------------------------------



 eigenvalue-minimisations  : 31864
 total energy-change (2. order) :-0.1885768E-04  (-0.2222309E-06)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  5.4132  2.8661  2.4021  1.7912  1.3222  1.3222  1.0625  0.9418  0.9418  0.8126
  0.8126  0.0768  0.5815  0.5249  0.4410  0.3959  0.2219  0.3642  0.2669  0.2738
  0.3058  0.2921  0.2953

  free energy =  -0.905635342086E+03  energy without entropy=  -0.905711901070E+03


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




----------------------------------------- Iteration    2(  25)  ---------------------------------------



 eigenvalue-minimisations  : 26824
 total energy-change (2. order) :-0.6258779E-05  (-0.6818863E-07)
 number of electron    1015.9998503 magnetization 
 augmentation part      306.8228665 magnetization 

  free energy =  -0.905635348344E+03  energy without entropy=  -0.905711907742E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1715       2 -68.0442       3 -68.2406       4 -68.2730       5 -68.1957
       6 -68.2068       7 -68.0689       8 -68.1308       9 -68.1721      10 -67.8585
      11 -68.2380      12 -68.2347      13 -68.1767      14 -68.2036      15 -68.0097
      16 -68.1296      17 -68.1712      18 -68.0506      19 -68.2374      20 -68.2708
      21 -68.1760      22 -68.2072      23 -68.0228      24 -68.1305      25 -68.1731
      26 -67.9824      27 -68.2408      28 -68.2721      29 -68.1841      30 -68.2068
      31 -68.0484      32 -68.1314      33 -68.1691      34 -68.2706      35 -68.2336
      36 -68.2279      37 -68.1788      38 -68.2014      39 -68.0115      40 -68.1292
      41 -68.1683      42 -67.9991      43 -68.2333      44 -68.2734      45 -68.1772
      46 -68.2061      47 -68.0222      48 -68.1313      49 -68.1712      50 -68.0100
      51 -68.2399      52 -68.2724      53 -68.1849      54 -68.2096      55 -68.0410
      56 -68.1312      57 -68.1697      58 -68.0701      59 -68.2366      60 -68.2729
      61 -68.1841      62 -68.2042      63 -68.0480      64 -68.1308      65 -68.1711
      66 -68.0102      67 -68.2384      68 -68.2761      69 -68.1853      70 -68.2097
      71 -68.0367      72 -68.1312      73 -30.9894      74 -36.1953      75 -36.3592
      76 -65.2345
 
 
 
 E-fermi :   3.8143     XC(G=0):  -8.0289     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2726      2.00000
      2     -70.2451      2.00000
      3     -70.2334      2.00000
      4     -70.2322      2.00000
      5     -70.2294      2.00000
      6     -70.2255      2.00000
      7     -70.2181      2.00000
      8     -70.2170      2.00000
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     10     -70.2124      2.00000
     11     -70.2115      2.00000
     12     -70.2110      2.00000
     13     -70.2103      2.00000
     14     -70.1951      2.00000
     15     -70.1915      2.00000
     16     -70.1899      2.00000
     17     -70.1895      2.00000
     18     -70.1877      2.00000
     19     -70.1822      2.00000
     20     -70.1694      2.00000
     21     -70.1582      2.00000
     22     -70.1580      2.00000
     23     -70.1577      2.00000
     24     -70.1555      2.00000
     25     -70.1520      2.00000
     26     -70.1513      2.00000
     27     -70.1498      2.00000
     28     -70.1481      2.00000
     29     -70.1296      2.00000
     30     -70.1247      2.00000
     31     -70.1203      2.00000
     32     -70.1201      2.00000
     33     -70.1155      2.00000
     34     -70.1153      2.00000
     35     -70.1147      2.00000
     36     -70.1139      2.00000
     37     -70.1136      2.00000
     38     -70.1097      2.00000
     39     -70.1076      2.00000
     40     -70.1065      2.00000
     41     -70.1057      2.00000
     42     -70.0997      2.00000
     43     -70.0995      2.00000
     44     -70.0992      2.00000
     45     -70.0980      2.00000
     46     -70.0779      2.00000
     47     -70.0658      2.00000
     48     -70.0655      2.00000
     49     -70.0653      2.00000
     50     -70.0648      2.00000
     51     -70.0574      2.00000
     52     -70.0570      2.00000
     53     -70.0566      2.00000
     54     -70.0563      2.00000
     55     -70.0556      2.00000
     56     -70.0346      2.00000
     57     -70.0277      2.00000
     58     -70.0187      2.00000
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     60     -70.0093      2.00000
     61     -69.9956      2.00000
     62     -69.9852      2.00000
     63     -69.9759      2.00000
     64     -69.9703      2.00000
     65     -69.9561      2.00000
     66     -69.9500      2.00000
     67     -69.9431      2.00000
     68     -69.9267      2.00000
     69     -69.9201      2.00000
     70     -69.9111      2.00000
     71     -69.8912      2.00000
     72     -69.7878      2.00000
     73     -34.9784      2.00000
     74     -34.9774      2.00000
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     78     -34.9452      2.00000
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    100     -34.8043      2.00000
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    140     -34.5224      2.00000
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    144     -34.4734      2.00000
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    150     -34.4690      2.00000
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    180     -34.2843      2.00000
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    192     -34.2373      2.00000
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    202     -34.1663      2.00000
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    210     -34.1265      2.00000
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    240     -34.0050      2.00000
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    252     -33.9550      2.00000
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    256     -33.9159      2.00000
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    258     -33.9065      2.00000
    259     -33.9046      2.00000
    260     -33.8952      2.00000
    261     -33.8938      2.00000
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    264     -33.8883      2.00000
    265     -33.8850      2.00000
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    286     -33.7179      2.00000
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    288     -33.6885      2.00000
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    290      -5.2845      2.00000
    291      -4.4826      2.00000
    292      -4.3927      2.00000
    293      -3.1469      2.00000
    294      -3.0566      2.00000
    295      -3.0559      2.00000
    296      -3.0554      2.00000
    297      -3.0537      2.00000
    298      -2.6325      2.00000
    299      -2.6207      2.00000
    300      -2.6166      2.00000
    301      -2.6120      2.00000
    302      -2.2321      2.00000
    303      -2.1896      2.00000
    304      -2.1798      2.00000
    305      -2.1764      2.00000
    306      -2.1020      2.00000
    307      -2.0736      2.00000
    308      -2.0716      2.00000
    309      -2.0700      2.00000
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 k-point    13 :      -0.4000    0.4000    0.0000
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     24     -70.1550      2.00000
     25     -70.1543      2.00000
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 k-point    37 :      -0.4000   -0.4000    0.3333
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     31     -70.1270      2.00000
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    609       6.5554     -0.00000
    610       6.5629     -0.00000
    611       6.5655     -0.00000
    612       6.5951     -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
-28.639  13.171   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.171   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.337  -0.000   0.000   9.155   0.000  -0.000
  0.063   0.007  -0.000 -28.448  -0.000   0.000   9.226   0.000
  0.000  -0.000   0.000  -0.000 -28.337  -0.000   0.000   9.155
 -0.000  -0.000   9.155   0.000  -0.000   5.406  -0.000   0.000
 -0.026  -0.020   0.000   9.226   0.000  -0.000   5.389   0.000
 -0.000  -0.000  -0.000   0.000   9.155   0.000   0.000   5.406
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
 -0.000   0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000   0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144   0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000   0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000   0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   4.196   0.001  -0.001   0.000   0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.017  -0.000  -0.000   0.000  -0.000  -1.873   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001  -0.000   3.673  -0.000   0.000   0.000   0.000  -1.844
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.015   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   4.310  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.941  -0.000   0.000   0.000  -0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.873   0.000  -0.000  -0.000   0.000   0.978  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.844   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203   0.000  -0.000   0.000  -1.873  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -2.201   0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  455225.05868455239.54558************   -37.19869   -22.50251   -41.74777
  Hartree488409.59236488390.08016************    -9.18672    -8.43342   -14.59404
  E(xc)   -4792.95892 -4792.82915 -4798.81305    -0.14450    -0.03872    -0.11310
  Local  ************************988785.12676    38.51833    27.41189    51.07035
  n-local  -102.59180  -102.65639  -143.98423     0.25192    -0.15523    -0.60659
  augment  4736.18020  4736.13421  4720.23461    -0.14008     0.26178     0.13437
  Kinetic 12689.94826 12680.85303 12678.78737     7.46381     3.16087     4.46265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -51.9821560    -51.6119939    -39.4394057     -0.4359415     -0.2953423     -1.3941317
  in kB      -37.0077429    -36.7442127    -28.0781618     -0.3103605     -0.2102635     -0.9925265
  external PRESSURE =     -33.9433725 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.378E-01 0.269E-02 0.575E+04   -.317E-01 0.372E-03 -.574E+04   -.337E-02 -.285E-03 -.636E+01   -.128E-02 0.529E-03 0.365E-03
   0.171E+02 0.225E+02 -.573E+04   -.169E+02 -.226E+02 0.572E+04   -.157E+00 0.151E+00 0.677E+01   0.268E-03 -.317E-03 -.925E-03
   0.672E-01 -.240E-01 0.257E+04   -.600E-01 0.263E-01 -.257E+04   -.489E-02 -.475E-03 -.534E+00   -.511E-03 0.152E-03 0.161E-02
   0.516E+01 0.889E+01 -.246E+04   -.512E+01 -.888E+01 0.246E+04   -.458E-01 -.619E-01 0.807E+00   0.169E-03 -.138E-03 -.124E-02
   -.506E+00 -.338E+00 -.808E+03   0.512E+00 0.334E+00 0.809E+03   0.511E-03 0.276E-02 0.600E-01   -.480E-03 -.991E-04 0.130E-03
   0.587E+00 0.143E+01 0.886E+03   -.570E+00 -.141E+01 -.886E+03   -.110E-01 -.152E-01 0.525E-02   0.311E-03 -.490E-04 0.910E-03
   -.106E+01 -.833E+00 -.421E+04   0.110E+01 0.812E+00 0.421E+04   -.203E-01 0.115E-01 -.169E+01   -.392E-03 -.817E-03 -.134E-02
   0.958E-01 0.177E+00 0.427E+04   -.897E-01 -.170E+00 -.428E+04   -.216E-02 -.236E-02 0.121E+01   0.193E-02 -.133E-03 0.105E-02
   0.477E-01 0.134E+00 0.575E+04   -.408E-01 -.131E+00 -.574E+04   -.419E-02 -.545E-02 -.634E+01   -.989E-03 -.726E-03 0.462E-03
   0.283E+02 0.133E+01 -.563E+04   -.287E+02 -.960E+00 0.563E+04   0.472E+00 -.327E+00 0.118E+01   0.792E-03 0.583E-03 -.973E-04
   0.202E+00 0.303E+00 0.257E+04   -.207E+00 -.309E+00 -.257E+04   0.272E-02 0.925E-02 -.512E+00   -.420E-03 -.240E-03 0.168E-02
   0.166E+01 -.262E+01 -.245E+04   -.150E+01 0.263E+01 0.245E+04   -.126E+00 0.210E-02 0.145E+00   0.328E-03 0.183E-03 -.116E-02
   0.189E+01 0.214E+01 -.803E+03   -.186E+01 -.211E+01 0.804E+03   -.373E-01 -.377E-01 -.748E-01   -.317E-03 -.157E-03 -.146E-03
   0.583E+00 -.975E-02 0.888E+03   -.588E+00 0.229E-01 -.888E+03   0.462E-02 -.150E-01 -.853E-01   0.331E-03 -.403E-04 0.999E-03
   0.990E+01 0.268E+02 -.420E+04   -.973E+01 -.267E+02 0.420E+04   -.301E+00 -.279E+00 -.163E+01   0.664E-04 -.860E-04 -.195E-02
   0.927E-01 -.857E-03 0.427E+04   -.956E-01 0.178E-02 -.428E+04   -.640E-02 -.274E-02 0.123E+01   0.194E-02 -.566E-03 0.164E-02
   0.370E-01 -.134E+00 0.575E+04   -.387E-01 0.131E+00 -.574E+04   0.152E-02 0.579E-02 -.634E+01   -.979E-03 0.196E-03 0.551E-03
   0.172E+02 -.204E+02 -.573E+04   -.171E+02 0.208E+02 0.572E+04   -.630E-01 -.402E+00 0.713E+01   -.130E-03 -.271E-03 -.762E-03
   0.159E+00 -.282E+00 0.257E+04   -.162E+00 0.288E+00 -.257E+04   0.381E-04 -.880E-02 -.511E+00   -.417E-03 0.877E-04 0.202E-02
   0.290E+01 -.536E+01 -.247E+04   -.287E+01 0.534E+01 0.247E+04   -.164E-01 0.487E-01 0.827E+00   0.585E-04 -.359E-04 -.901E-03
   0.939E+00 -.201E+01 -.804E+03   -.883E+00 0.198E+01 0.804E+03   -.573E-01 0.348E-01 -.645E-01   -.323E-03 0.254E-03 0.591E-04
   0.360E+00 -.135E+01 0.885E+03   -.341E+00 0.133E+01 -.885E+03   -.116E-01 0.141E-01 0.167E-02   0.290E-03 0.916E-04 0.110E-02
   0.342E+01 -.265E+02 -.420E+04   -.320E+01 0.264E+02 0.420E+04   -.248E+00 0.266E+00 -.165E+01   -.119E-03 0.900E-03 -.129E-02
   0.796E-01 -.177E+00 0.427E+04   -.767E-01 0.168E+00 -.428E+04   -.250E-02 0.387E-02 0.121E+01   0.189E-02 0.700E-03 0.156E-02
   0.615E-01 0.408E-02 0.575E+04   -.734E-01 -.290E-02 -.574E+04   0.326E-02 -.187E-02 -.633E+01   0.310E-02 0.579E-03 0.783E-04
   -.224E+01 0.232E+02 -.570E+04   0.228E+01 -.239E+02 0.569E+04   -.821E-01 0.576E+00 0.663E+01   0.229E-05 0.638E-04 -.107E-02
   0.374E-01 0.333E-01 0.257E+04   -.469E-01 -.351E-01 -.257E+04   0.121E-01 0.307E-02 -.513E+00   0.109E-02 0.168E-03 0.543E-03
   -.305E+01 0.364E+01 -.246E+04   0.309E+01 -.352E+01 0.246E+04   -.231E-01 -.128E+00 0.810E+00   0.331E-03 -.169E-03 -.128E-02
   0.750E+00 0.591E+00 -.807E+03   -.759E+00 -.593E+00 0.807E+03   0.464E-02 0.779E-03 -.275E-01   0.527E-03 -.497E-04 -.794E-04
   -.531E+00 0.122E+01 0.886E+03   0.535E+00 -.122E+01 -.886E+03   -.188E-02 -.463E-02 -.172E-02   0.386E-03 -.924E-04 0.475E-03
   0.173E+02 0.226E+01 -.420E+04   -.175E+02 -.232E+01 0.420E+04   0.433E-01 0.190E-01 -.169E+01   0.366E-03 -.415E-03 -.148E-02
   -.654E-01 0.164E+00 0.427E+04   0.628E-01 -.156E+00 -.428E+04   -.174E-02 -.121E-01 0.122E+01   0.120E-02 -.317E-03 -.150E-02
   0.781E-01 0.140E+00 0.575E+04   -.771E-01 -.141E+00 -.574E+04   0.889E-04 0.200E-02 -.636E+01   0.288E-02 -.697E-03 0.170E-03
   -.910E+01 0.914E+01 -.546E+04   0.912E+01 -.907E+01 0.546E+04   0.167E+00 -.377E-02 0.192E+01   -.285E-03 0.372E-03 -.130E-02
   -.148E-01 0.311E+00 0.258E+04   0.112E-01 -.323E+00 -.257E+04   -.324E-02 -.330E-02 -.529E+00   0.103E-02 -.224E-03 0.608E-03
   -.275E+01 0.172E+00 -.247E+04   0.278E+01 -.174E+00 0.247E+04   0.258E-01 0.110E-01 -.975E-01   0.112E-03 0.127E-03 -.106E-02
   -.863E+00 0.172E+01 -.800E+03   0.841E+00 -.171E+01 0.801E+03   0.219E-01 -.297E-01 -.459E-01   0.575E-03 -.658E-06 -.981E-04
   -.788E+00 -.146E+00 0.887E+03   0.788E+00 0.152E+00 -.887E+03   0.868E-02 -.361E-02 -.765E-01   0.296E-03 -.658E-04 0.668E-03
   -.156E+02 0.248E+01 -.417E+04   0.156E+02 -.203E+01 0.418E+04   0.814E-01 -.498E+00 -.145E+01   0.744E-03 0.374E-03 -.138E-02
   -.897E-01 -.162E-02 0.427E+04   0.843E-01 0.498E-02 -.428E+04   0.133E-02 -.188E-03 0.124E+01   0.949E-03 -.622E-03 -.712E-03
   0.837E-01 -.142E+00 0.575E+04   -.758E-01 0.144E+00 -.574E+04   -.433E-02 -.125E-02 -.636E+01   0.282E-02 0.118E-03 0.250E-03
   0.161E+01 -.326E+02 -.570E+04   -.155E+01 0.332E+02 0.569E+04   0.619E-01 -.470E+00 0.670E+01   0.181E-03 -.445E-03 -.997E-03
   -.326E-01 -.350E+00 0.258E+04   0.367E-01 0.362E+00 -.257E+04   -.357E-02 0.340E-02 -.530E+00   0.101E-02 0.550E-04 0.966E-03
   0.196E+01 -.309E+01 -.246E+04   -.198E+01 0.298E+01 0.246E+04   0.223E-01 0.103E+00 0.790E+00   0.385E-03 0.454E-04 -.106E-02
   -.796E+00 -.260E+01 -.802E+03   0.770E+00 0.258E+01 0.803E+03   0.184E-01 0.389E-01 -.425E-01   0.528E-03 0.484E-04 0.396E-04
   -.279E+00 -.103E+01 0.886E+03   0.272E+00 0.102E+01 -.886E+03   0.883E-02 0.859E-02 -.619E-02   0.382E-03 0.159E-03 0.640E-03
   -.280E+01 -.921E+01 -.417E+04   0.305E+01 0.858E+01 0.417E+04   -.718E-01 0.597E+00 -.153E+01   0.550E-03 0.287E-04 -.103E-02
   -.599E-01 -.158E+00 0.427E+04   0.511E-01 0.151E+00 -.428E+04   0.289E-02 0.121E-01 0.122E+01   0.119E-02 0.940E-03 -.953E-03
   -.986E-01 -.346E-02 0.575E+04   0.105E+00 -.682E-03 -.574E+04   0.104E-02 0.497E-03 -.634E+01   -.182E-02 0.591E-03 -.112E-03
   -.148E+02 0.131E+02 -.574E+04   0.147E+02 -.133E+02 0.573E+04   0.103E+00 0.362E-01 0.657E+01   -.267E-03 -.853E-03 -.115E-02
   -.110E+00 -.150E-01 0.257E+04   0.108E+00 0.198E-01 -.257E+04   -.468E-02 -.368E-02 -.503E+00   -.575E-03 0.173E-03 -.894E-05
   -.129E+01 0.467E+01 -.247E+04   0.123E+01 -.466E+01 0.247E+04   0.240E-01 -.285E-01 0.859E+00   -.497E-03 -.433E-03 -.145E-02
   -.324E+00 -.712E+00 -.806E+03   0.337E+00 0.732E+00 0.807E+03   -.108E-01 -.120E-01 -.568E-01   -.476E-04 -.590E-04 0.234E-04
   -.124E-01 0.849E+00 0.885E+03   -.765E-02 -.838E+00 -.885E+03   0.104E-01 -.895E-02 0.732E-02   -.695E-03 -.136E-03 0.858E-03
   -.164E+02 -.595E+01 -.420E+04   0.165E+02 0.599E+01 0.420E+04   -.255E-01 0.483E-02 -.169E+01   0.345E-04 -.596E-03 -.176E-02
   -.276E-01 0.146E+00 0.427E+04   0.268E-01 -.136E+00 -.428E+04   0.851E-03 -.382E-02 0.122E+01   -.313E-02 -.372E-03 0.133E-03
   -.119E+00 0.142E+00 0.575E+04   0.118E+00 -.134E+00 -.574E+04   0.211E-02 -.373E-02 -.635E+01   -.189E-02 -.100E-02 -.690E-04
   -.271E+02 0.106E+01 -.570E+04   0.272E+02 -.111E+01 0.570E+04   -.293E+00 0.893E-01 0.726E+01   -.437E-03 0.751E-03 -.805E-03
   -.194E+00 0.234E+00 0.257E+04   0.200E+00 -.237E+00 -.257E+04   0.429E-02 -.824E-03 -.532E+00   -.609E-03 -.319E-03 0.173E-03
   0.125E+01 0.121E+01 -.246E+04   -.141E+01 -.122E+01 0.246E+04   0.952E-01 0.135E-01 0.792E+00   -.433E-03 0.229E-03 -.138E-02
   -.129E+01 0.658E+00 -.804E+03   0.126E+01 -.642E+00 0.805E+03   0.350E-01 -.261E-01 -.239E-01   -.261E-03 -.156E-03 -.141E-03
   0.240E+00 0.159E+00 0.886E+03   -.235E+00 -.163E+00 -.886E+03   -.122E-01 0.376E-02 -.108E-01   -.627E-03 -.418E-04 0.933E-03
   0.244E+01 0.605E+01 -.418E+04   -.285E+01 -.563E+01 0.418E+04   0.307E+00 -.316E+00 -.151E+01   -.828E-03 0.137E-03 -.182E-02
   -.113E-01 0.670E-02 0.427E+04   0.112E-01 -.901E-02 -.428E+04   0.633E-02 0.239E-02 0.121E+01   -.289E-02 -.573E-03 0.939E-03
   -.117E+00 -.145E+00 0.575E+04   0.115E+00 0.135E+00 -.574E+04   0.180E-02 0.562E-02 -.635E+01   -.184E-02 0.414E-03 0.475E-05
   -.188E+02 -.137E+02 -.574E+04   0.187E+02 0.138E+02 0.573E+04   0.899E-01 0.229E-01 0.658E+01   -.649E-04 0.873E-04 -.106E-02
   -.125E+00 -.215E+00 0.257E+04   0.127E+00 0.219E+00 -.257E+04   0.354E-02 0.588E-03 -.530E+00   -.589E-03 0.145E-03 0.534E-03
   -.546E+01 -.601E+01 -.246E+04   0.545E+01 0.601E+01 0.246E+04   0.130E-01 0.172E-01 0.858E+00   -.440E-03 0.205E-03 -.970E-03
   -.771E-01 -.274E-01 -.803E+03   0.580E-01 0.164E-01 0.803E+03   0.245E-01 0.170E-01 -.241E-01   -.206E-03 0.214E-03 0.421E-04
   -.673E-01 -.968E+00 0.886E+03   0.580E-01 0.956E+00 -.886E+03   0.477E-02 0.955E-02 0.418E-02   -.672E-03 0.178E-03 0.104E-02
   -.802E-01 -.718E+00 -.417E+04   -.107E+00 0.530E+00 0.417E+04   0.246E+00 0.240E+00 -.153E+01   -.445E-03 0.462E-03 -.133E-02
   -.247E-01 -.156E+00 0.427E+04   0.255E-01 0.145E+00 -.428E+04   -.100E-02 0.213E-02 0.122E+01   -.308E-02 0.947E-03 0.645E-03
   0.818E+01 -.272E+01 -.417E+03   -.826E+01 0.282E+01 0.418E+03   0.142E-01 -.120E+00 -.157E+01   0.786E-05 0.340E-04 0.131E-03
   -.624E+01 0.679E+02 -.383E+03   0.699E+01 -.767E+02 0.387E+03   -.469E+00 0.734E+01 -.285E+01   -.330E-04 -.722E-04 0.104E-03
   0.566E+02 -.389E+02 -.384E+03   -.659E+02 0.447E+02 0.389E+03   0.686E+01 -.430E+01 -.297E+01   -.127E-03 0.596E-04 0.936E-04
   -.401E+02 -.188E+02 -.195E+04   0.567E+02 0.277E+02 0.194E+04   -.147E+02 -.913E+01 0.470E+01   -.288E-03 0.862E-04 -.114E-03
 -----------------------------------------------------------------------------------------------
   0.795E+01 0.652E+01 0.119E+02   0.171E-12 0.462E-12 0.273E-11   -.796E+01 -.654E+01 -.119E+02   -.391E-03 0.778E-04 -.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.001616      0.003536      1.620134
      2.38274      2.38565     17.84434        -0.044386      0.013394     -0.364789
      0.79509      0.79509      9.97546         0.001948      0.002196      0.038007
      2.38587      2.38586     14.74560        -0.005568     -0.054189      0.121564
      0.79482      0.79483     13.15403         0.006701     -0.000337      0.411052
      2.38528      2.38528     11.56565         0.006430     -0.002365     -0.059973
      0.79422      0.79378     16.41669         0.020681     -0.010548     -0.283697
      2.38528      2.38528      8.38528         0.006087      0.005425     -1.641288
      0.79509      3.97546      6.79509         0.001865     -0.002950      1.634836
      2.36956      5.55465     17.79003         0.094906      0.044725      1.778773
      0.79509      3.97546      9.97546        -0.002868      0.002487      0.020221
      2.38594      5.56456     14.73949         0.031941      0.004042     -0.010363
      0.79463      3.97480     13.15263        -0.006761     -0.004349      0.361722
      2.38528      5.56565     11.56565         0.000369     -0.001602     -0.092356
      0.79135      3.97779     16.41355        -0.133195     -0.169903     -0.469650
      2.38528      5.56565      8.38528        -0.007233     -0.002164     -1.633855
      0.79509      7.15583      6.79509        -0.000982      0.003378      1.635802
      2.38490      8.74853     17.84959         0.005395      0.024156     -0.271708
      0.79509      7.15583      9.97546        -0.002413     -0.002919      0.025731
      2.38497      8.74676     14.74548         0.010032      0.026607      0.147336
      0.79488      7.15642     13.15235        -0.002197      0.003307      0.369204
      2.38528      8.74602     11.56565         0.007590     -0.001883     -0.068334
      0.79296      7.15226     16.41663        -0.022930      0.130132     -0.474910
      2.38528      8.74602      8.38528         0.002469     -0.004526     -1.640907
      3.97546      0.79509      6.79509        -0.005369      0.000111      1.640037
      5.56365      2.36299     17.83501        -0.036199     -0.166797     -0.363790
      3.97546      0.79509      9.97546         0.003776      0.001690      0.018371
      5.56559      2.38626     14.74622         0.013391     -0.007429      0.161499
      3.97552      0.79503     13.15363        -0.003805     -0.001154      0.385419
      5.56565      2.38528     11.56565         0.003157     -0.005430     -0.064146
      3.97776      0.79518     16.42134        -0.083804     -0.039137     -0.311545
      5.56565      2.38528      8.38528        -0.003060     -0.004465     -1.639491
      3.97546      3.97546      6.79509         0.004114      0.000344      1.629210
      5.59163      5.59517     17.96330         0.189693      0.067145      0.353329
      3.97546      3.97546      9.97546        -0.005678     -0.015455      0.028768
      5.56509      5.56496     14.74445         0.047385      0.009253      0.251669
      3.97607      3.97479     13.15200         0.000623     -0.015574      0.316944
      5.56565      5.56565     11.56565         0.009085      0.002348     -0.055504
      3.97398      3.96956     16.39909         0.122081     -0.043186     -0.309312
      5.56565      5.56565      8.38528        -0.002996      0.002772     -1.652448
      3.97546      7.15583      6.79509         0.006536      0.000570      1.629022
      5.57130      8.76501     17.83689         0.121630      0.061609     -0.364042
      3.97546      7.15583      9.97546         0.001606      0.015675      0.026678
      5.56598      8.74674     14.74750        -0.003489     -0.006941      0.176545
      3.97548      7.15633     13.15157        -0.006381      0.020210      0.336783
      5.56565      8.74602     11.56565         0.001848     -0.002490     -0.056848
      3.97751      7.15350     16.40437         0.184632     -0.039404     -0.265554
      5.56565      8.74602      8.38528        -0.004548      0.005915     -1.639554
      7.15583      0.79509      6.79509         0.005809     -0.002829      1.628192
      8.74526      2.38031     17.85167        -0.004101     -0.108038     -0.233470
      7.15583      0.79509      9.97546        -0.007216      0.001508      0.028811
      8.74645      2.38509     14.74493        -0.030535     -0.023765      0.155694
      7.15599      0.79512     13.15409         0.001893      0.007521      0.389344
      8.74602      2.38528     11.56565        -0.010228      0.001802     -0.066611
      7.15396      0.79330     16.42101         0.046437      0.051123     -0.322096
      8.74602      2.38528      8.38528        -0.002933      0.006473     -1.637842
      7.15583      3.97546      6.79509        -0.000448      0.003887      1.634445
      8.75715      5.56584     17.83219        -0.134636      0.039789     -0.484618
      7.15583      3.97546      9.97546         0.009231     -0.004438      0.030426
      8.74601      5.56528     14.74867        -0.063096      0.005378      0.139161
      7.15544      3.97511     13.15285         0.005879     -0.009862      0.357253
      8.74602      5.56565     11.56565        -0.007884      0.000808     -0.050826
      7.15473      3.97647     16.40925        -0.108806      0.100964     -0.091333
      8.74602      5.56565      8.38528         0.003448     -0.000269     -1.643772
      7.15583      7.15583      6.79509        -0.001890     -0.003663      1.635400
      8.74514      8.75452     17.84675        -0.040988      0.167760     -0.258242
      7.15583      7.15583      9.97546         0.004563      0.005094      0.019179
      8.74572      8.74700     14.74407         0.006409      0.020424      0.115127
      7.15592      7.15607     13.15271         0.005390      0.006395      0.331433
      8.74602      8.74602     11.56565        -0.005098     -0.002889     -0.063582
      7.16395      7.16369     16.40228         0.057799      0.052822     -0.198688
      8.74602      8.74602      8.38528        -0.003075     -0.007816     -1.640146
      2.39265      5.72186     19.69043        -0.060469     -0.022091     -0.900147
      5.58440      4.66862     20.32769         0.278273     -1.467911      1.059577
      4.76825      6.05792     20.30619        -2.412963      1.551374      1.462249
      5.53374      5.58459     19.96287         1.945511     -0.215382     -2.779515
 -----------------------------------------------------------------------------------
    total drift:                               -0.010245     -0.017110     -0.001335


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -905.6353483444 eV

  energy  without entropy=     -905.7119077419  energy(sigma->0) =     -905.66086814
 
 d Force = 0.1320836E+01[-0.776E+00, 0.342E+01]  d Energy = 0.1341736E+01-0.209E-01
 d Force =-0.1430869E+04[-0.144E+04,-0.142E+04]  d Ewald  =-0.1433103E+04 0.223E+01


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




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


 Steepest descent step on ions:
 trial-energy change:   -1.341736  1 .order   -1.320836   -3.417177    0.775506
  (g-gl).g = 0.342E+01      g.g   = 0.342E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.342E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.81946  (harmonic =   0.81503) maximal distance =0.09567956
 next E    =  -905.705231   (d E  =  -1.41162)


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




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



 eigenvalue-minimisations  : 47604
 total energy-change (2. order) : 0.1861100E+00  (-0.1518130E+01)
 number of electron    1015.9998465 magnetization 
 augmentation part      306.7955482 magnetization 

  free energy =  -0.905449232079E+03  energy without entropy=  -0.905535882084E+03


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




----------------------------------------- Iteration    3(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50872
 total energy-change (2. order) :-0.5624541E+00  (-0.3721932E+00)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.7924531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2841
  0.2841

  free energy =  -0.906011686207E+03  energy without entropy=  -0.906018246542E+03


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




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



 eigenvalue-minimisations  : 57752
 total energy-change (2. order) : 0.2569824E+00  (-0.1446708E+00)
 number of electron    1015.9998465 magnetization 
 augmentation part      306.7825789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4449
  0.8200  0.0698

  free energy =  -0.905754703775E+03  energy without entropy=  -0.905851447276E+03


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60092
 total energy-change (2. order) : 0.2916610E-01  (-0.1818509E-01)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8158389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5261
  0.9694  0.0753  0.5335

  free energy =  -0.905725537675E+03  energy without entropy=  -0.905808256991E+03


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------



 eigenvalue-minimisations  : 60104
 total energy-change (2. order) : 0.1353682E-01  (-0.9268147E-02)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8065713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  1.5190  1.0415  0.0746  0.2269

  free energy =  -0.905712000854E+03  energy without entropy=  -0.905800371530E+03


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




----------------------------------------- Iteration    3(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58960
 total energy-change (2. order) : 0.2953332E-02  (-0.4542771E-02)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8165262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  2.0730  0.9618  0.0746  0.3901  0.2257

  free energy =  -0.905709047522E+03  energy without entropy=  -0.905793552802E+03


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




----------------------------------------- Iteration    3(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57876
 total energy-change (2. order) : 0.4098620E-02  (-0.1709549E-02)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8148288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.2958  0.7701  0.7701  0.0746  0.2201  0.4257

  free energy =  -0.905704948902E+03  energy without entropy=  -0.905789382608E+03


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




----------------------------------------- Iteration    3(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58896
 total energy-change (2. order) :-0.1506617E-03  (-0.3196500E-03)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8153349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.3722  0.9615  0.9615  0.0746  0.4758  0.2217  0.3134

  free energy =  -0.905705099564E+03  energy without entropy=  -0.905789671460E+03


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




----------------------------------------- Iteration    3(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58408
 total energy-change (2. order) : 0.2405813E-03  (-0.1028617E-03)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8142265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.4041  1.1117  1.1117  0.0746  0.6326  0.2213  0.3569  0.3569

  free energy =  -0.905704858982E+03  energy without entropy=  -0.905789479616E+03


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




----------------------------------------- Iteration    3(  10)  ---------------------------------------



 eigenvalue-minimisations  : 55584
 total energy-change (2. order) : 0.3935836E-04  (-0.4110015E-04)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8140795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8399
  2.5896  1.2620  1.2620  0.8153  0.6528  0.0746  0.3960  0.2214  0.2854

  free energy =  -0.905704819624E+03  energy without entropy=  -0.905789515002E+03


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




----------------------------------------- Iteration    3(  11)  ---------------------------------------



 eigenvalue-minimisations  : 55952
 total energy-change (2. order) :-0.1318264E-04  (-0.3167934E-04)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8138708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.5893  1.2752  1.2752  0.8127  0.8127  0.0746  0.4012  0.2213  0.3177  0.2824

  free energy =  -0.905704832807E+03  energy without entropy=  -0.905789131909E+03


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




----------------------------------------- Iteration    3(  12)  ---------------------------------------



 eigenvalue-minimisations  : 54888
 total energy-change (2. order) : 0.3937306E-04  (-0.1590912E-04)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8137842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.5803  1.2473  1.2473  1.1435  0.9556  0.0746  0.4819  0.3953  0.2213  0.3016
  0.2683

  free energy =  -0.905704793434E+03  energy without entropy=  -0.905789007573E+03


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




----------------------------------------- Iteration    3(  13)  ---------------------------------------



 eigenvalue-minimisations  : 39784
 total energy-change (2. order) :-0.5268987E-05  (-0.2815353E-05)
 number of electron    1015.9998464 magnetization 
 augmentation part      306.8137842 magnetization 

  free energy =  -0.905704798703E+03  energy without entropy=  -0.905789010706E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1701       2 -68.0662       3 -68.2417       4 -68.2703       5 -68.1963
       6 -68.2056       7 -68.0803       8 -68.1289       9 -68.1707      10 -67.8794
      11 -68.2391      12 -68.2303      13 -68.1796      14 -68.2016      15 -68.0267
      16 -68.1277      17 -68.1698      18 -68.0727      19 -68.2385      20 -68.2682
      21 -68.1788      22 -68.2060      23 -68.0386      24 -68.1286      25 -68.1717
      26 -68.0135      27 -68.2419      28 -68.2708      29 -68.1865      30 -68.2061
      31 -68.0648      32 -68.1294      33 -68.1677      34 -68.2734      35 -68.2346
      36 -68.2226      37 -68.1810      38 -68.2003      39 -68.0185      40 -68.1273
      41 -68.1668      42 -68.0300      43 -68.2344      44 -68.2716      45 -68.1791
      46 -68.2054      47 -68.0293      48 -68.1293      49 -68.1699      50 -68.0334
      51 -68.2409      52 -68.2709      53 -68.1873      54 -68.2086      55 -68.0585
      56 -68.1293      57 -68.1682      58 -68.0986      59 -68.2377      60 -68.2700
      61 -68.1854      62 -68.2031      63 -68.0554      64 -68.1289      65 -68.1695
      66 -68.0356      67 -68.2395      68 -68.2746      69 -68.1868      70 -68.2088
      71 -68.0439      72 -68.1292      73 -31.0930      74 -36.0150      75 -36.0714
      76 -65.2112
 
 
 
 E-fermi :   3.8162     XC(G=0):  -8.0198     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2727      2.00000
      2     -70.2452      2.00000
      3     -70.2326      2.00000
      4     -70.2313      2.00000
      5     -70.2284      2.00000
      6     -70.2244      2.00000
      7     -70.2172      2.00000
      8     -70.2165      2.00000
      9     -70.2153      2.00000
     10     -70.2124      2.00000
     11     -70.2118      2.00000
     12     -70.2113      2.00000
     13     -70.2105      2.00000
     14     -70.1934      2.00000
     15     -70.1921      2.00000
     16     -70.1905      2.00000
     17     -70.1895      2.00000
     18     -70.1883      2.00000
     19     -70.1793      2.00000
     20     -70.1689      2.00000
     21     -70.1583      2.00000
     22     -70.1579      2.00000
     23     -70.1576      2.00000
     24     -70.1551      2.00000
     25     -70.1517      2.00000
     26     -70.1511      2.00000
     27     -70.1490      2.00000
     28     -70.1472      2.00000
     29     -70.1290      2.00000
     30     -70.1252      2.00000
     31     -70.1218      2.00000
     32     -70.1212      2.00000
     33     -70.1173      2.00000
     34     -70.1145      2.00000
     35     -70.1136      2.00000
     36     -70.1129      2.00000
     37     -70.1125      2.00000
     38     -70.1098      2.00000
     39     -70.1082      2.00000
     40     -70.1075      2.00000
     41     -70.1069      2.00000
     42     -70.0983      2.00000
     43     -70.0980      2.00000
     44     -70.0977      2.00000
     45     -70.0964      2.00000
     46     -70.0805      2.00000
     47     -70.0649      2.00000
     48     -70.0639      2.00000
     49     -70.0637      2.00000
     50     -70.0635      2.00000
     51     -70.0631      2.00000
     52     -70.0557      2.00000
     53     -70.0553      2.00000
     54     -70.0549      2.00000
     55     -70.0546      2.00000
     56     -70.0514      2.00000
     57     -70.0319      2.00000
     58     -70.0280      2.00000
     59     -70.0263      2.00000
     60     -70.0226      2.00000
     61     -70.0071      2.00000
     62     -69.9967      2.00000
     63     -69.9876      2.00000
     64     -69.9839      2.00000
     65     -69.9732      2.00000
     66     -69.9673      2.00000
     67     -69.9603      2.00000
     68     -69.9495      2.00000
     69     -69.9430      2.00000
     70     -69.9356      2.00000
     71     -69.9183      2.00000
     72     -69.8090      2.00000
     73     -34.9784      2.00000
     74     -34.9775      2.00000
     75     -34.9732      2.00000
     76     -34.9703      2.00000
     77     -34.9484      2.00000
     78     -34.9468      2.00000
     79     -34.9461      2.00000
     80     -34.9458      2.00000
     81     -34.9422      2.00000
     82     -34.9419      2.00000
     83     -34.9408      2.00000
     84     -34.9405      2.00000
     85     -34.8563      2.00000
     86     -34.8538      2.00000
     87     -34.8504      2.00000
     88     -34.8428      2.00000
     89     -34.8227      2.00000
     90     -34.8225      2.00000
     91     -34.8202      2.00000
     92     -34.8164      2.00000
     93     -34.8135      2.00000
     94     -34.8128      2.00000
     95     -34.8124      2.00000
     96     -34.8121      2.00000
     97     -34.8103      2.00000
     98     -34.8098      2.00000
     99     -34.8069      2.00000
    100     -34.8044      2.00000
    101     -34.7934      2.00000
    102     -34.7875      2.00000
    103     -34.7852      2.00000
    104     -34.7846      2.00000
    105     -34.7738      2.00000
    106     -34.7734      2.00000
    107     -34.7725      2.00000
    108     -34.7723      2.00000
    109     -34.7565      2.00000
    110     -34.7512      2.00000
    111     -34.7455      2.00000
    112     -34.7425      2.00000
    113     -34.7215      2.00000
    114     -34.6951      2.00000
    115     -34.6869      2.00000
    116     -34.6863      2.00000
    117     -34.6843      2.00000
    118     -34.6748      2.00000
    119     -34.6744      2.00000
    120     -34.6718      2.00000
    121     -34.6597      2.00000
    122     -34.6519      2.00000
    123     -34.6498      2.00000
    124     -34.6466      2.00000
    125     -34.6433      2.00000
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 k-point     6 :       0.2000    0.2000    0.0000
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 k-point    29 :      -0.4000   -0.2000    0.3333
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 k-point    30 :       0.2000   -0.4000    0.3333
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 k-point    31 :      -0.4000    0.2000   -0.3333
  band No.  band energies     occupation 
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    203     -34.1817      2.00000
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    424       1.5174      2.00000
    425       1.5279      2.00000
    426       1.5388      2.00000
    427       1.5430      2.00000
    428       1.5866      2.00000
    429       1.6004      2.00000
    430       1.6173      2.00000
    431       1.6266      2.00000
    432       1.7029      2.00000
    433       1.7294      2.00000
    434       1.7461      2.00000
    435       1.7620      2.00000
    436       1.7689      2.00000
    437       1.7764      2.00000
    438       1.7888      2.00000
    439       1.7917      2.00000
    440       1.8074      2.00000
    441       1.8312      2.00000
    442       1.8394      2.00000
    443       1.8737      2.00000
    444       1.9109      2.00000
    445       1.9217      2.00000
    446       1.9531      2.00000
    447       1.9670      2.00000
    448       1.9705      2.00000
    449       1.9909      2.00000
    450       2.0072      2.00000
    451       2.0824      2.00000
    452       2.0968      2.00000
    453       2.1067      2.00000
    454       2.1292      2.00000
    455       2.1322      2.00000
    456       2.1497      2.00000
    457       2.1594      2.00000
    458       2.1767      2.00000
    459       2.2254      2.00000
    460       2.2538      2.00000
    461       2.2766      2.00000
    462       2.2841      2.00000
    463       2.2968      2.00000
    464       2.3216      2.00000
    465       2.3281      2.00000
    466       2.3544      2.00000
    467       2.3902      2.00000
    468       2.5325      2.00000
    469       2.5540      2.00000
    470       2.5740      2.00000
    471       2.6225      2.00000
    472       2.6414      2.00000
    473       2.6623      2.00000
    474       2.7415      2.00000
    475       2.7928      2.00000
    476       2.8090      2.00000
    477       3.0670      2.00000
    478       3.0822      2.00000
    479       3.1133      2.00001
    480       3.1969      2.00011
    481       3.2417      2.00037
    482       3.2644      2.00067
    483       3.2921      2.00133
    484       3.2996      2.00159
    485       3.4048      2.01324
    486       3.4162      2.01599
    487       3.4385      2.02255
    488       3.4399      2.02301
    489       3.4438      2.02434
    490       3.4660      2.03276
    491       3.4764      2.03717
    492       3.4797      2.03862
    493       3.4818      2.03957
    494       3.4888      2.04272
    495       3.5012      2.04846
    496       3.5114      2.05316
    497       3.5303      2.06131
    498       3.5586      2.06979
    499       3.5624      2.07035
    500       3.5738      2.07086
    501       3.6203      2.04572
    502       3.6243      2.04081
    503       3.6367      2.02187
    504       3.6586      1.97372
    505       3.6697      1.94139
    506       3.6850      1.88726
    507       3.7271      1.67712
    508       3.7410      1.58951
    509       3.7653      1.41579
    510       3.7856      1.25527
    511       3.8560      0.67004
    512       3.9195      0.24163
    513       3.9410      0.13910
    514       3.9551      0.08419
    515       3.9747      0.02376
    516       4.1511     -0.03934
    517       4.1890     -0.02419
    518       4.2537     -0.00832
    519       4.2571     -0.00782
    520       4.2922     -0.00389
    521       4.3144     -0.00241
    522       4.3496     -0.00106
    523       4.4288     -0.00013
    524       4.4923     -0.00002
    525       4.5472     -0.00000
    526       4.6283     -0.00000
    527       4.6395     -0.00000
    528       4.6784     -0.00000
    529       4.6951     -0.00000
    530       4.7614     -0.00000
    531       4.7700     -0.00000
    532       4.7800     -0.00000
    533       4.9108     -0.00000
    534       5.0016     -0.00000
    535       5.0066     -0.00000
    536       5.0242     -0.00000
    537       5.0290     -0.00000
    538       5.0410     -0.00000
    539       5.0431     -0.00000
    540       5.0831     -0.00000
    541       5.0904     -0.00000
    542       5.1238     -0.00000
    543       5.1286     -0.00000
    544       5.1451     -0.00000
    545       5.1586     -0.00000
    546       5.1869     -0.00000
    547       5.2259     -0.00000
    548       5.2311     -0.00000
    549       5.2885     -0.00000
    550       5.3185     -0.00000
    551       5.3304     -0.00000
    552       5.3800     -0.00000
    553       5.3842     -0.00000
    554       5.3862     -0.00000
    555       5.4278     -0.00000
    556       5.4341     -0.00000
    557       5.4657     -0.00000
    558       5.4690     -0.00000
    559       5.4708     -0.00000
    560       5.4924     -0.00000
    561       5.5159     -0.00000
    562       5.5261     -0.00000
    563       5.5301     -0.00000
    564       5.5702     -0.00000
    565       5.6186     -0.00000
    566       5.6287     -0.00000
    567       5.6320     -0.00000
    568       5.6403     -0.00000
    569       5.6489     -0.00000
    570       5.6571     -0.00000
    571       5.6712     -0.00000
    572       5.6794     -0.00000
    573       5.7040     -0.00000
    574       5.7154     -0.00000
    575       5.7265     -0.00000
    576       5.7585     -0.00000
    577       5.8127     -0.00000
    578       5.8150     -0.00000
    579       5.8322     -0.00000
    580       5.8458     -0.00000
    581       5.8610     -0.00000
    582       5.9292     -0.00000
    583       5.9354     -0.00000
    584       5.9617     -0.00000
    585       6.0053     -0.00000
    586       6.0134     -0.00000
    587       6.0628     -0.00000
    588       6.1040     -0.00000
    589       6.1243     -0.00000
    590       6.1430     -0.00000
    591       6.1482     -0.00000
    592       6.1556     -0.00000
    593       6.1979     -0.00000
    594       6.2069     -0.00000
    595       6.2241     -0.00000
    596       6.2307     -0.00000
    597       6.2335     -0.00000
    598       6.2788     -0.00000
    599       6.2864     -0.00000
    600       6.2930     -0.00000
    601       6.3110     -0.00000
    602       6.3669     -0.00000
    603       6.3703     -0.00000
    604       6.3865     -0.00000
    605       6.3924     -0.00000
    606       6.4396     -0.00000
    607       6.4487     -0.00000
    608       6.5034     -0.00000
    609       6.5447     -0.00000
    610       6.5548     -0.00000
    611       6.5600     -0.00000
    612       6.5862     -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
-28.639  13.170   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.170   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.336  -0.000   0.000   9.154   0.000  -0.000
  0.063   0.007  -0.000 -28.448  -0.000   0.000   9.225   0.000
  0.000  -0.000   0.000  -0.000 -28.337  -0.000   0.000   9.154
 -0.000  -0.000   9.154   0.000  -0.000   5.406  -0.000   0.000
 -0.026  -0.020   0.000   9.225   0.000  -0.000   5.389  -0.000
 -0.000  -0.000  -0.000   0.000   9.154   0.000  -0.000   5.406
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
 -0.000   0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000   0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.045   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000   0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000   0.000   0.000  -0.166
 -0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   4.196   0.000  -0.001   0.000   0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.000   4.015  -0.000  -0.000   0.000  -0.000  -1.873   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001  -0.000   3.672  -0.000   0.000   0.000   0.000  -1.844
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000  -0.000   4.014   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   4.310  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -1.941  -0.000   0.000   0.000  -0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.045  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.873   0.000  -0.000  -0.000   0.000   0.978  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.844   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203   0.000  -0.000   0.000  -1.872  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -2.201   0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  454921.93022454932.94770************   -35.20147   -20.64518   -36.90632
  Hartree488133.99439488112.75869************    -8.88372    -7.51363   -12.04696
  E(xc)   -4792.32071 -4792.19597 -4798.09492    -0.13876    -0.03418    -0.10636
  Local  ************************988144.52995    36.86270    24.66301    43.93035
  n-local  -103.60988  -103.61765  -143.55572     0.16550    -0.11039    -0.59272
  augment  4736.66870  4736.65055  4720.42890    -0.12437     0.25617     0.12468
  Kinetic 12686.92380 12678.18128 12675.04517     7.27136     3.14902     4.47994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -55.7842788    -55.5258945    -41.5551330     -0.0487537     -0.2351788     -1.1173938
  in kB      -39.7145945    -39.5306425    -29.5844150     -0.0347093     -0.1674312     -0.7955080
  external PRESSURE =     -36.2765507 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.292E-01 0.474E-02 0.575E+04   -.287E-01 0.113E-02 -.574E+04   -.355E-02 -.392E-03 -.635E+01   0.425E-02 -.198E-02 -.507E-02
   0.176E+02 0.235E+02 -.573E+04   -.175E+02 -.236E+02 0.572E+04   -.167E+00 0.140E+00 0.678E+01   0.110E-01 -.957E-02 -.955E-02
   0.556E-01 -.250E-01 0.257E+04   -.494E-01 0.278E-01 -.257E+04   -.497E-02 -.122E-03 -.534E+00   0.152E-02 -.588E-03 0.102E-01
   0.490E+01 0.789E+01 -.247E+04   -.486E+01 -.786E+01 0.247E+04   -.420E-01 -.645E-01 0.758E+00   0.277E-02 -.675E-02 -.181E-01
   -.403E+00 -.321E+00 -.808E+03   0.407E+00 0.316E+00 0.808E+03   -.994E-03 0.325E-02 0.546E-01   0.129E-02 0.258E-03 0.162E-01
   0.574E+00 0.125E+01 0.885E+03   -.559E+00 -.124E+01 -.885E+03   -.103E-01 -.151E-01 0.753E-02   0.159E-02 0.188E-02 0.231E-01
   -.603E+00 -.862E+00 -.421E+04   0.637E+00 0.837E+00 0.421E+04   -.192E-01 0.112E-01 -.161E+01   0.113E-02 0.303E-02 -.169E-01
   0.944E-01 0.151E+00 0.427E+04   -.911E-01 -.156E+00 -.428E+04   -.180E-02 -.221E-02 0.121E+01   0.420E-02 0.112E-01 -.261E-02
   0.416E-01 0.116E+00 0.575E+04   -.362E-01 -.129E+00 -.574E+04   -.401E-02 -.529E-02 -.633E+01   0.296E-03 0.132E-01 -.565E-02
   0.333E+02 0.315E+01 -.563E+04   -.338E+02 -.279E+01 0.563E+04   0.472E+00 -.365E+00 0.908E+00   -.104E-01 -.697E-02 -.646E-02
   0.161E+00 0.279E+00 0.257E+04   -.168E+00 -.290E+00 -.257E+04   0.247E-02 0.756E-02 -.514E+00   0.741E-03 0.498E-02 0.442E-02
   0.242E+01 -.196E+01 -.245E+04   -.227E+01 0.196E+01 0.245E+04   -.119E+00 0.522E-02 0.753E-01   -.414E-02 -.178E-02 -.280E-01
   0.152E+01 0.200E+01 -.803E+03   -.149E+01 -.196E+01 0.804E+03   -.376E-01 -.407E-01 -.648E-01   -.121E-02 -.187E-02 0.993E-02
   0.592E+00 0.140E-01 0.887E+03   -.594E+00 -.538E-03 -.887E+03   0.326E-02 -.149E-01 -.850E-01   -.434E-03 0.356E-04 0.162E-01
   0.775E+01 0.231E+02 -.419E+04   -.753E+01 -.229E+02 0.420E+04   -.324E+00 -.298E+00 -.155E+01   -.364E-02 -.627E-02 -.150E-01
   0.909E-01 -.188E-02 0.427E+04   -.973E-01 -.921E-03 -.428E+04   -.635E-02 -.246E-02 0.123E+01   0.535E-02 0.294E-02 -.137E-01
   0.291E-01 -.117E+00 0.575E+04   -.346E-01 0.128E+00 -.574E+04   0.160E-02 0.543E-02 -.634E+01   0.265E-02 -.112E-01 -.583E-02
   0.180E+02 -.227E+02 -.573E+04   -.180E+02 0.231E+02 0.572E+04   -.749E-01 -.388E+00 0.712E+01   0.495E-02 0.165E-01 -.112E-01
   0.127E+00 -.258E+00 0.257E+04   -.131E+00 0.266E+00 -.257E+04   -.186E-03 -.710E-02 -.513E+00   0.994E-03 -.438E-02 0.314E-02
   0.310E+01 -.515E+01 -.247E+04   -.308E+01 0.511E+01 0.247E+04   -.144E-01 0.524E-01 0.779E+00   0.112E-02 0.855E-02 -.228E-01
   0.753E+00 -.184E+01 -.804E+03   -.695E+00 0.181E+01 0.804E+03   -.569E-01 0.373E-01 -.569E-01   -.226E-02 0.162E-02 0.937E-02
   0.393E+00 -.120E+01 0.885E+03   -.376E+00 0.119E+01 -.885E+03   -.107E-01 0.142E-01 0.369E-02   0.148E-02 -.193E-02 0.220E-01
   0.286E+01 -.228E+02 -.420E+04   -.260E+01 0.225E+02 0.420E+04   -.266E+00 0.291E+00 -.157E+01   -.130E-01 0.325E-02 -.173E-01
   0.802E-01 -.150E+00 0.427E+04   -.807E-01 0.156E+00 -.428E+04   -.239E-02 0.384E-02 0.121E+01   0.504E-02 -.141E-01 -.541E-02
   0.679E-01 0.628E-02 0.575E+04   -.774E-01 -.152E-02 -.574E+04   0.358E-02 -.197E-02 -.632E+01   -.256E-03 -.299E-02 -.539E-02
   -.233E+01 0.286E+02 -.570E+04   0.238E+01 -.294E+02 0.569E+04   -.848E-01 0.575E+00 0.665E+01   -.432E-02 -.223E-01 -.101E-01
   0.633E-01 0.205E-01 0.257E+04   -.725E-01 -.215E-01 -.257E+04   0.107E-01 0.306E-02 -.514E+00   0.541E-03 -.640E-03 0.931E-02
   -.254E+01 0.401E+01 -.247E+04   0.258E+01 -.389E+01 0.246E+04   -.224E-01 -.118E+00 0.771E+00   -.131E-02 -.816E-02 -.123E-01
   0.833E+00 0.424E+00 -.806E+03   -.841E+00 -.427E+00 0.806E+03   0.485E-02 0.771E-03 -.193E-01   0.116E-02 0.989E-03 0.170E-01
   -.433E+00 0.110E+01 0.886E+03   0.438E+00 -.110E+01 -.886E+03   -.209E-02 -.668E-02 0.187E-02   -.124E-02 0.697E-03 0.228E-01
   0.151E+02 0.148E+01 -.420E+04   -.153E+02 -.153E+01 0.420E+04   0.384E-01 0.164E-01 -.161E+01   0.148E-01 0.924E-02 -.262E-02
   -.510E-01 0.138E+00 0.427E+04   0.521E-01 -.146E+00 -.428E+04   -.199E-02 -.115E-01 0.122E+01   -.231E-02 0.146E-01 -.408E-02
   0.822E-01 0.122E+00 0.575E+04   -.820E-01 -.138E+00 -.574E+04   -.496E-03 0.195E-02 -.635E+01   0.414E-02 0.146E-01 -.584E-02
   -.900E+01 0.950E+01 -.545E+04   0.906E+01 -.941E+01 0.545E+04   0.158E+00 0.675E-02 0.193E+01   0.850E-02 -.270E-02 0.252E-03
   0.278E-01 0.290E+00 0.257E+04   -.309E-01 -.306E+00 -.257E+04   -.269E-02 -.314E-02 -.530E+00   0.786E-03 0.444E-02 0.150E-02
   -.216E+01 0.444E+00 -.247E+04   0.217E+01 -.447E+00 0.247E+04   0.279E-01 0.110E-01 -.171E+00   0.446E-02 -.147E-02 -.306E-01
   -.374E+00 0.174E+01 -.801E+03   0.357E+00 -.171E+01 0.801E+03   0.178E-01 -.354E-01 -.431E-01   -.398E-03 -.678E-02 0.809E-02
   -.637E+00 -.956E-01 0.887E+03   0.636E+00 0.101E+00 -.887E+03   0.880E-02 -.321E-02 -.805E-01   -.336E-03 0.117E-03 0.146E-01
   -.997E+01 0.473E+01 -.417E+04   0.995E+01 -.423E+01 0.417E+04   0.101E+00 -.520E+00 -.141E+01   0.759E-04 -.316E-01 -.162E-01
   -.721E-01 -.717E-03 0.427E+04   0.693E-01 0.152E-02 -.428E+04   0.144E-02 -.285E-03 0.123E+01   -.116E-02 0.184E-02 -.183E-01
   0.892E-01 -.127E+00 0.575E+04   -.809E-01 0.140E+00 -.574E+04   -.458E-02 -.143E-02 -.635E+01   0.280E-02 -.116E-01 -.621E-02
   0.361E+00 -.379E+02 -.570E+04   -.304E+00 0.385E+02 0.569E+04   0.616E-01 -.483E+00 0.675E+01   0.466E-02 0.262E-01 -.104E-01
   0.153E-01 -.315E+00 0.257E+04   -.109E-01 0.331E+00 -.257E+04   -.285E-02 0.333E-02 -.531E+00   0.585E-03 -.381E-02 -.506E-03
   0.155E+01 -.380E+01 -.246E+04   -.157E+01 0.370E+01 0.246E+04   0.197E-01 0.944E-01 0.752E+00   0.937E-03 0.960E-02 -.149E-01
   -.302E+00 -.241E+01 -.802E+03   0.281E+00 0.237E+01 0.802E+03   0.136E-01 0.448E-01 -.408E-01   -.160E-03 0.576E-02 0.627E-02
   -.230E+00 -.978E+00 0.886E+03   0.223E+00 0.964E+00 -.886E+03   0.956E-02 0.995E-02 -.319E-02   -.105E-02 -.772E-03 0.220E-01
   0.111E+01 -.104E+02 -.417E+04   -.917E+00 0.968E+01 0.417E+04   -.498E-01 0.607E+00 -.148E+01   0.289E-02 0.226E-01 -.237E-01
   -.453E-01 -.134E+00 0.427E+04   0.426E-01 0.145E+00 -.428E+04   0.243E-02 0.116E-01 0.122E+01   -.426E-02 -.164E-01 -.569E-02
   -.959E-01 -.333E-02 0.575E+04   0.106E+00 0.210E-03 -.574E+04   0.841E-03 0.437E-03 -.634E+01   -.399E-02 -.637E-03 -.475E-02
   -.152E+02 0.149E+02 -.573E+04   0.150E+02 -.150E+02 0.572E+04   0.117E+00 0.194E-01 0.657E+01   -.672E-02 -.608E-02 -.102E-01
   -.125E+00 -.184E-01 0.257E+04   0.123E+00 0.232E-01 -.257E+04   -.339E-02 -.316E-02 -.504E+00   -.205E-02 -.396E-03 0.110E-01
   -.167E+01 0.454E+01 -.247E+04   0.162E+01 -.453E+01 0.247E+04   0.226E-01 -.267E-01 0.804E+00   -.147E-02 -.296E-02 -.198E-01
   -.496E+00 -.637E+00 -.806E+03   0.508E+00 0.655E+00 0.806E+03   -.921E-02 -.117E-01 -.477E-01   -.243E-02 -.650E-04 0.167E-01
   -.105E+00 0.785E+00 0.885E+03   0.870E-01 -.776E+00 -.885E+03   0.951E-02 -.898E-02 0.891E-02   -.374E-03 0.257E-02 0.232E-01
   -.146E+02 -.507E+01 -.420E+04   0.147E+02 0.510E+01 0.420E+04   -.204E-01 0.581E-02 -.161E+01   -.160E-01 -.181E-03 -.292E-02
   -.410E-01 0.123E+00 0.427E+04   0.390E-01 -.128E+00 -.428E+04   0.106E-02 -.328E-02 0.122E+01   -.189E-02 0.143E-01 -.115E-02
   -.117E+00 0.124E+00 0.575E+04   0.118E+00 -.133E+00 -.574E+04   0.214E-02 -.413E-02 -.634E+01   -.443E-02 0.163E-01 -.619E-02
   -.301E+02 0.119E+01 -.570E+04   0.304E+02 -.125E+01 0.569E+04   -.328E+00 0.878E-01 0.730E+01   0.171E-02 0.229E-02 -.103E-01
   -.196E+00 0.230E+00 0.257E+04   0.201E+00 -.238E+00 -.257E+04   0.399E-02 -.670E-03 -.533E+00   -.152E-02 0.499E-02 0.143E-02
   -.948E-01 0.112E+01 -.246E+04   -.389E-01 -.112E+01 0.246E+04   0.805E-01 0.113E-01 0.757E+00   -.338E-03 0.391E-03 -.217E-01
   -.137E+01 0.910E+00 -.804E+03   0.133E+01 -.886E+00 0.804E+03   0.390E-01 -.329E-01 -.233E-01   0.161E-02 -.326E-02 0.108E-01
   0.745E-01 0.147E+00 0.886E+03   -.701E-01 -.151E+00 -.886E+03   -.113E-01 0.452E-02 -.761E-02   0.781E-03 0.212E-03 0.186E-01
   -.735E+00 0.835E+01 -.418E+04   0.343E+00 -.794E+01 0.418E+04   0.298E+00 -.308E+00 -.144E+01   0.387E-02 -.176E-01 -.159E-01
   -.269E-01 0.596E-02 0.427E+04   0.280E-01 -.969E-02 -.428E+04   0.635E-02 0.241E-02 0.121E+01   -.419E-02 0.992E-03 -.136E-01
   -.114E+00 -.126E+00 0.575E+04   0.116E+00 0.132E+00 -.574E+04   0.214E-02 0.643E-02 -.634E+01   -.544E-02 -.156E-01 -.610E-02
   -.184E+02 -.156E+02 -.573E+04   0.183E+02 0.157E+02 0.573E+04   0.104E+00 0.391E-01 0.660E+01   -.967E-02 0.383E-02 -.111E-01
   -.141E+00 -.208E+00 0.257E+04   0.143E+00 0.216E+00 -.257E+04   0.325E-02 0.426E-03 -.531E+00   -.158E-02 -.461E-02 0.105E-02
   -.515E+01 -.576E+01 -.247E+04   0.514E+01 0.576E+01 0.247E+04   0.114E-01 0.164E-01 0.806E+00   -.207E-02 0.255E-02 -.183E-01
   -.394E+00 -.336E+00 -.802E+03   0.368E+00 0.316E+00 0.803E+03   0.296E-01 0.234E-01 -.213E-01   0.241E-02 0.328E-02 0.105E-01
   -.152E+00 -.901E+00 0.886E+03   0.145E+00 0.890E+00 -.886E+03   0.398E-02 0.925E-02 0.627E-02   -.418E-03 -.277E-02 0.229E-01
   -.370E+01 -.409E+01 -.417E+04   0.352E+01 0.390E+01 0.417E+04   0.252E+00 0.248E+00 -.148E+01   0.992E-02 0.177E-01 -.155E-01
   -.397E-01 -.132E+00 0.427E+04   0.381E-01 0.138E+00 -.428E+04   -.712E-03 0.147E-02 0.122E+01   -.789E-03 -.153E-01 -.178E-02
   0.810E+01 -.291E+01 -.420E+03   -.816E+01 0.305E+01 0.421E+03   0.167E-01 -.135E+00 -.172E+01   -.521E-03 -.155E-03 0.144E-02
   -.507E+01 0.671E+02 -.381E+03   0.561E+01 -.750E+02 0.385E+03   -.317E+00 0.706E+01 -.266E+01   -.983E-04 -.771E-03 0.228E-03
   0.559E+02 -.374E+02 -.383E+03   -.640E+02 0.423E+02 0.386E+03   0.652E+01 -.394E+01 -.269E+01   -.330E-03 0.270E-03 0.760E-03
   -.417E+02 -.200E+02 -.195E+04   0.582E+02 0.292E+02 0.194E+04   -.154E+02 -.948E+01 0.417E+01   0.194E-02 0.140E-03 0.571E-02
 -----------------------------------------------------------------------------------------------
   0.894E+01 0.684E+01 0.121E+02   -.143E-11 -.469E-12 0.591E-11   -.894E+01 -.685E+01 -.119E+02   0.721E-03 0.906E-03 -.169E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.001277      0.003571      1.626291
      2.38320      2.38559     17.85915        -0.047291      0.001823     -0.654883
      0.79509      0.79509      9.97546         0.002763      0.002159      0.023237
      2.38576      2.38576     14.74568        -0.002415     -0.043276      0.115194
      0.79487      0.79487     13.15436         0.004348     -0.001334      0.337167
      2.38528      2.38528     11.56565         0.006136     -0.000967     -0.039416
      0.79438      0.79401     16.40216         0.015931     -0.011178      0.106756
      2.38528      2.38528      8.38528         0.005718      0.004098     -1.642569
      0.79509      3.97546      6.79509         0.001618     -0.004820      1.639432
      2.37242      5.55716     17.82069         0.010053     -0.006250      0.970067
      0.79509      3.97546      9.97546        -0.003260      0.001826      0.009779
      2.38582      5.56476     14.74067         0.027964     -0.001500     -0.009450
      0.79471      3.97492     13.15321        -0.007246     -0.004358      0.292395
      2.38528      5.56565     11.56565         0.000329     -0.001282     -0.074836
      0.79202      3.97737     16.39958        -0.105572     -0.108702     -0.031165
      2.38528      5.56565      8.38528        -0.007369     -0.002255     -1.635013
      0.79509      7.15583      6.79509        -0.001232      0.004867      1.640381
      2.38497      8.74807     17.86345         0.001483      0.044590     -0.558336
      0.79509      7.15583      9.97546        -0.002297     -0.002807      0.015723
      2.38502      8.74663     14.74558         0.007807      0.024219      0.134052
      0.79492      7.15632     13.15297        -0.001700      0.002932      0.298039
      2.38528      8.74602     11.56565         0.006930     -0.002899     -0.048062
      0.79334      7.15291     16.40211        -0.015390      0.077305     -0.027142
      2.38528      8.74602      8.38528         0.002126     -0.003775     -1.642135
      3.97546      0.79509      6.79509        -0.006157     -0.000123      1.645477
      5.56401      2.36702     17.85151        -0.040965     -0.233296     -0.704955
      3.97546      0.79509      9.97546         0.002079      0.001451      0.006077
      5.56560      2.38609     14.74618         0.011033     -0.003562      0.146410
      3.97551      0.79504     13.15403        -0.002019     -0.001396      0.315340
      5.56565      2.38528     11.56565         0.001837     -0.003819     -0.043448
      3.97735      0.79516     16.40597        -0.061543     -0.030461      0.104490
      5.56565      2.38528      8.38528        -0.003194     -0.004657     -1.640739
      3.97546      3.97546      6.79509         0.003901     -0.000154      1.634406
      5.58901      5.59357     17.96006         0.220503      0.091174      0.351173
      3.97546      3.97546      9.97546        -0.004992     -0.014749      0.017038
      5.56519      5.56509     14.74473         0.036940      0.006444      0.219317
      3.97596      3.97491     13.15270         0.001088     -0.016095      0.250875
      5.56565      5.56565     11.56565         0.007088      0.002100     -0.039200
      3.97425      3.97063     16.38773         0.076330     -0.048379      0.012942
      5.56565      5.56565      8.38528        -0.002484      0.002433     -1.652441
      3.97546      7.15583      6.79509         0.006469      0.000357      1.634834
      5.57028      8.76158     17.85305         0.123498      0.134724     -0.693381
      3.97546      7.15583      9.97546         0.002188      0.014889      0.014825
      5.56592      8.74661     14.74723        -0.000675     -0.002839      0.164373
      3.97547      7.15624     13.15234        -0.007596      0.018808      0.265959
      5.56565      8.74602     11.56565         0.001309     -0.004023     -0.037632
      3.97714      7.15392     16.39206         0.146185     -0.052132      0.066724
      5.56565      8.74602      8.38528        -0.004567      0.006201     -1.641218
      7.15583      0.79509      6.79509         0.007025     -0.003249      1.633045
      8.74539      2.38121     17.86516        -0.002697     -0.110275     -0.520448
      7.15583      0.79509      9.97546        -0.007206      0.001360      0.016292
      8.74637      2.38512     14.74512        -0.026181     -0.018548      0.140431
      7.15596      0.79511     13.15440         0.001028      0.006696      0.321013
      8.74602      2.38528     11.56565        -0.008505      0.002246     -0.046090
      7.15429      0.79363     16.40570         0.030532      0.035694      0.095682
      8.74602      2.38528      8.38528        -0.002849      0.005888     -1.639602
      7.15583      3.97546      6.79509        -0.000784      0.003403      1.640630
      8.75514      5.56580     17.84920        -0.064336      0.035066     -0.812936
      7.15583      3.97546      9.97546         0.008392     -0.003454      0.016665
      8.74601      5.56534     14.74819        -0.053447      0.003092      0.136024
      7.15551      3.97517     13.15339         0.004318     -0.011424      0.286781
      8.74602      5.56565     11.56565        -0.006157      0.000468     -0.031438
      7.15493      3.97629     16.39606        -0.090681      0.086025      0.220041
      8.74602      5.56565      8.38528         0.003258     -0.000262     -1.644507
      7.15583      7.15583      6.79509        -0.001841     -0.003173      1.641411
      8.74530      8.75298     17.86113        -0.035385      0.174108     -0.561893
      7.15583      7.15583      9.97546         0.003577      0.003837      0.006626
      8.74578      8.74682     14.74442         0.002588      0.019714      0.105692
      7.15590      7.15602     13.15327         0.006062      0.007337      0.263852
      8.74602      8.74602     11.56565        -0.003896     -0.003511     -0.043317
      7.16248      7.16227     16.39035         0.082388      0.074794      0.101456
      8.74602      8.74602      8.38528        -0.003063     -0.007343     -1.642256
      2.39246      5.71960     19.66935        -0.046813      0.005973     -0.563413
      5.58253      4.65811     20.32770         0.224263     -0.918623      0.820926
      4.75674      6.06347     20.30750        -1.581965      0.999042      1.050422
      5.54922      5.59100     19.96866         1.155409     -0.219760     -2.233843
 -----------------------------------------------------------------------------------
    total drift:                               -0.001751     -0.005298      0.022381


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -905.7047987027 eV

  energy  without entropy=     -905.7890107058  energy(sigma->0) =     -905.73286937
 
 d Force = 0.6945005E-01[-0.111E-02, 0.140E+00]  d Energy = 0.6945036E-01-0.312E-06
 d Force = 0.2605545E+03[ 0.260E+03, 0.261E+03]  d Ewald  = 0.2605685E+03-0.140E-01


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




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




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




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



 eigenvalue-minimisations  : 48176
 total energy-change (2. order) : 0.1740766E+01  (-0.1432659E+02)
 number of electron    1015.9998583 magnetization 
 augmentation part      306.8762839 magnetization 

  free energy =  -0.903964027925E+03  energy without entropy=  -0.904023064197E+03


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




----------------------------------------- Iteration    4(   2)  ---------------------------------------



 eigenvalue-minimisations  : 46968
 total energy-change (2. order) :-0.1654884E+01  (-0.2008176E+01)
 number of electron    1015.9998585 magnetization 
 augmentation part      306.8165981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9949
  0.9949

  free energy =  -0.905618912405E+03  energy without entropy=  -0.905698841242E+03


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




----------------------------------------- Iteration    4(   3)  ---------------------------------------



 eigenvalue-minimisations  : 65792
 total energy-change (2. order) :-0.2989389E+01  (-0.7192750E+00)
 number of electron    1015.9998589 magnetization 
 augmentation part      306.8311856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  1.0327  0.1057

  free energy =  -0.908608301438E+03  energy without entropy=  -0.908532544615E+03


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




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



 eigenvalue-minimisations  : 65496
 total energy-change (2. order) : 0.3033737E+01  (-0.4780019E+00)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.8040370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9388
  1.5688  1.1716  0.0759

  free energy =  -0.905574564427E+03  energy without entropy=  -0.905645945006E+03


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




----------------------------------------- Iteration    4(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58600
 total energy-change (2. order) :-0.6378995E-01  (-0.6681745E-01)
 number of electron    1015.9998583 magnetization 
 augmentation part      306.7868256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8989
  2.0427  1.0602  0.0756  0.4172

  free energy =  -0.905638354378E+03  energy without entropy=  -0.905696117135E+03


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




----------------------------------------- Iteration    4(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58480
 total energy-change (2. order) : 0.5451147E-01  (-0.3622589E-01)
 number of electron    1015.9998583 magnetization 
 augmentation part      306.7981173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8267
  2.2016  0.9032  0.6406  0.0757  0.3124

  free energy =  -0.905583842904E+03  energy without entropy=  -0.905642689790E+03


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




----------------------------------------- Iteration    4(   7)  ---------------------------------------



 eigenvalue-minimisations  : 60104
 total energy-change (2. order) : 0.1072562E-01  (-0.7577209E-02)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7895868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2613  0.7819  0.6603  0.6603  0.0757  0.2846

  free energy =  -0.905573117282E+03  energy without entropy=  -0.905634919040E+03


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




----------------------------------------- Iteration    4(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58608
 total energy-change (2. order) : 0.4835826E-02  (-0.3918931E-02)
 number of electron    1015.9998583 magnetization 
 augmentation part      306.7992376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.2502  1.0348  1.0348  0.7293  0.0757  0.3293  0.2389

  free energy =  -0.905568281455E+03  energy without entropy=  -0.905628366069E+03


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




----------------------------------------- Iteration    4(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58648
 total energy-change (2. order) : 0.1928422E-02  (-0.1488129E-02)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7980091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.4194  1.1249  1.1249  0.6660  0.0757  0.4932  0.3047  0.2158

  free energy =  -0.905566353033E+03  energy without entropy=  -0.905627882168E+03


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




----------------------------------------- Iteration    4(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56776
 total energy-change (2. order) : 0.7903469E-03  (-0.7256624E-03)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.8004850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.5817  1.2090  1.2090  0.7383  0.7383  0.0757  0.3706  0.2958  0.2203

  free energy =  -0.905565562686E+03  energy without entropy=  -0.905626998943E+03


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




----------------------------------------- Iteration    4(  11)  ---------------------------------------



 eigenvalue-minimisations  : 59072
 total energy-change (2. order) :-0.6036958E-04  (-0.2469337E-03)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.8000453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.6470  1.1979  1.1979  0.9042  0.9042  0.0757  0.4406  0.3196  0.2797  0.2173

  free energy =  -0.905565623056E+03  energy without entropy=  -0.905627308006E+03


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




----------------------------------------- Iteration    4(  12)  ---------------------------------------



 eigenvalue-minimisations  : 57736
 total energy-change (2. order) : 0.1339690E-03  (-0.1199835E-03)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7990990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.6099  1.1571  1.1571  0.9977  0.9977  0.0757  0.4512  0.4512  0.2194  0.3044
  0.2718

  free energy =  -0.905565489087E+03  energy without entropy=  -0.905627103779E+03


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




----------------------------------------- Iteration    4(  13)  ---------------------------------------



 eigenvalue-minimisations  : 56040
 total energy-change (2. order) :-0.1718535E-04  (-0.2478953E-04)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7988200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.6218  1.2912  1.2912  0.9097  0.9097  0.6213  0.6213  0.0757  0.3726  0.3106
  0.2178  0.2649

  free energy =  -0.905565506272E+03  energy without entropy=  -0.905627115926E+03


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




----------------------------------------- Iteration    4(  14)  ---------------------------------------



 eigenvalue-minimisations  : 45312
 total energy-change (2. order) :-0.5543054E-04  (-0.6740708E-05)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7987523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.6618  1.5712  1.5712  1.0016  0.8635  0.8635  0.6669  0.0757  0.3998  0.2182
  0.3179  0.3012  0.2664

  free energy =  -0.905565561703E+03  energy without entropy=  -0.905627216329E+03


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




----------------------------------------- Iteration    4(  15)  ---------------------------------------



 eigenvalue-minimisations  : 41456
 total energy-change (2. order) :-0.9318959E-04  (-0.4219903E-05)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7988033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8535
  2.6510  2.0592  1.3243  0.9787  0.9787  0.9891  0.8855  0.0757  0.5369  0.3925
  0.2182  0.3124  0.2850  0.2625

  free energy =  -0.905565654892E+03  energy without entropy=  -0.905627297731E+03


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




----------------------------------------- Iteration    4(  16)  ---------------------------------------



 eigenvalue-minimisations  : 37968
 total energy-change (2. order) :-0.8523589E-04  (-0.2339691E-05)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8361
  2.6850  2.1940  1.2874  1.0049  1.0049  0.9642  0.8572  0.0757  0.5612  0.4339
  0.3993  0.2181  0.3112  0.2817  0.2625

  free energy =  -0.905565740128E+03  energy without entropy=  -0.905627392405E+03


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




----------------------------------------- Iteration    4(  17)  ---------------------------------------



 eigenvalue-minimisations  : 32184
 total energy-change (2. order) :-0.3754132E-04  (-0.1023646E-05)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8437
  2.7715  2.2972  1.0209  1.0209  1.2144  1.1241  0.8156  0.8156  0.0757  0.5315
  0.4001  0.2182  0.3359  0.3139  0.2821  0.2621

  free energy =  -0.905565777669E+03  energy without entropy=  -0.905627425184E+03


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




----------------------------------------- Iteration    4(  18)  ---------------------------------------



 eigenvalue-minimisations  : 32672
 total energy-change (2. order) :-0.5884565E-04  (-0.5642257E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8970
  2.9666  2.5005  1.4630  1.4630  1.0134  1.0134  0.9461  0.9461  0.0757  0.5320
  0.5320  0.3914  0.2182  0.3347  0.3100  0.2815  0.2623

  free energy =  -0.905565836515E+03  energy without entropy=  -0.905627475003E+03


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




----------------------------------------- Iteration    4(  19)  ---------------------------------------



 eigenvalue-minimisations  : 36208
 total energy-change (2. order) :-0.9527415E-04  (-0.9843495E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9264
  3.2445  2.7684  1.8261  1.4592  1.0267  1.0267  0.8998  0.8998  0.0757  0.6084
  0.6084  0.4476  0.3883  0.2182  0.3232  0.3097  0.2816  0.2622

  free energy =  -0.905565931789E+03  energy without entropy=  -0.905627576414E+03


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




----------------------------------------- Iteration    4(  20)  ---------------------------------------



 eigenvalue-minimisations  : 32832
 total energy-change (2. order) :-0.4156461E-04  (-0.3240018E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9350
  3.5978  2.7756  1.9198  1.4682  1.0506  1.0506  0.8197  0.8197  0.7440  0.7440
  0.0757  0.5344  0.2182  0.3891  0.3891  0.2622  0.2814  0.3110  0.3145

  free energy =  -0.905565973354E+03  energy without entropy=  -0.905627619618E+03


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




----------------------------------------- Iteration    4(  21)  ---------------------------------------



 eigenvalue-minimisations  : 29064
 total energy-change (2. order) :-0.2207808E-04  (-0.1807308E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9607
  4.1786  2.6803  1.9418  1.5351  1.0969  1.0969  0.9067  0.9067  0.8522  0.8522
  0.0757  0.5496  0.4354  0.3953  0.2182  0.2622  0.3341  0.2813  0.3122  0.3036

  free energy =  -0.905565995432E+03  energy without entropy=  -0.905627639695E+03


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




----------------------------------------- Iteration    4(  22)  ---------------------------------------



 eigenvalue-minimisations  : 31816
 total energy-change (2. order) :-0.1958929E-04  (-0.1822152E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9947
  4.9173  2.5909  2.0372  1.6395  1.0469  1.0469  1.0094  1.0094  0.9806  0.9806
  0.0757  0.5560  0.5123  0.4145  0.3900  0.2182  0.2622  0.3215  0.3098  0.2819
  0.2884

  free energy =  -0.905566015021E+03  energy without entropy=  -0.905627660682E+03


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




----------------------------------------- Iteration    4(  23)  ---------------------------------------



 eigenvalue-minimisations  : 30584
 total energy-change (2. order) :-0.1686212E-04  (-0.1750306E-06)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0371
  5.6093  2.5558  2.3273  1.8162  1.3511  1.0765  1.0765  0.9247  0.9247  0.9205
  0.6722  0.0757  0.5545  0.4744  0.4002  0.3835  0.2182  0.3202  0.3104  0.2622
  0.2827  0.2796

  free energy =  -0.905566031883E+03  energy without entropy=  -0.905627678587E+03


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




----------------------------------------- Iteration    4(  24)  ---------------------------------------



 eigenvalue-minimisations  : 28984
 total energy-change (2. order) :-0.8992443E-05  (-0.7912823E-07)
 number of electron    1015.9998584 magnetization 
 augmentation part      306.7989604 magnetization 

  free energy =  -0.905566040876E+03  energy without entropy=  -0.905627685957E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1392       2 -67.9688       3 -68.2060       4 -68.2277       5 -68.1591
       6 -68.1775       7 -68.0103       8 -68.0992       9 -68.1390      10 -67.8497
      11 -68.2034      12 -68.1968      13 -68.1410      14 -68.1731      15 -67.9668
      16 -68.0976      17 -68.1381      18 -67.9779      19 -68.2022      20 -68.2262
      21 -68.1402      22 -68.1787      23 -67.9798      24 -68.0988      25 -68.1404
      26 -67.8942      27 -68.2062      28 -68.2258      29 -68.1447      30 -68.1794
      31 -67.9831      32 -68.0997      33 -68.1358      34 -68.2147      35 -68.1986
      36 -68.1866      37 -68.1457      38 -68.1731      39 -67.9784      40 -68.0974
      41 -68.1351      42 -67.9146      43 -68.1985      44 -68.2274      45 -68.1457
      46 -68.1786      47 -67.9866      48 -68.0996      49 -68.1391      50 -67.9513
      51 -68.2057      52 -68.2275      53 -68.1516      54 -68.1824      55 -67.9739
      56 -68.0993      57 -68.1366      58 -67.9747      59 -68.2018      60 -68.2274
      61 -68.1484      62 -68.1758      63 -67.9933      64 -68.0990      65 -68.1383
      66 -67.9468      67 -68.2038      68 -68.2296      69 -68.1491      70 -68.1819
      71 -67.9849      72 -68.0994      73 -31.0975      74 -35.7857      75 -35.1835
      76 -65.8264
 
 
 
 E-fermi :   3.8453     XC(G=0):  -8.0258     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2357      2.00000
      2     -70.2066      2.00000
      3     -70.1907      2.00000
      4     -70.1900      2.00000
      5     -70.1877      2.00000
      6     -70.1848      2.00000
      7     -70.1767      2.00000
      8     -70.1762      2.00000
      9     -70.1756      2.00000
     10     -70.1750      2.00000
     11     -70.1735      2.00000
     12     -70.1724      2.00000
     13     -70.1676      2.00000
     14     -70.1584      2.00000
     15     -70.1572      2.00000
     16     -70.1557      2.00000
     17     -70.1541      2.00000
     18     -70.1538      2.00000
     19     -70.1430      2.00000
     20     -70.1347      2.00000
     21     -70.1252      2.00000
     22     -70.1252      2.00000
     23     -70.1245      2.00000
     24     -70.1224      2.00000
     25     -70.1212      2.00000
     26     -70.1203      2.00000
     27     -70.1174      2.00000
     28     -70.1159      2.00000
     29     -70.0954      2.00000
     30     -70.0902      2.00000
     31     -70.0857      2.00000
     32     -70.0855      2.00000
     33     -70.0824      2.00000
     34     -70.0821      2.00000
     35     -70.0817      2.00000
     36     -70.0809      2.00000
     37     -70.0806      2.00000
     38     -70.0750      2.00000
     39     -70.0749      2.00000
     40     -70.0733      2.00000
     41     -70.0717      2.00000
     42     -70.0671      2.00000
     43     -70.0670      2.00000
     44     -70.0665      2.00000
     45     -70.0651      2.00000
     46     -70.0443      2.00000
     47     -70.0338      2.00000
     48     -70.0335      2.00000
     49     -70.0332      2.00000
     50     -70.0329      2.00000
     51     -70.0252      2.00000
     52     -70.0249      2.00000
     53     -70.0244      2.00000
     54     -70.0241      2.00000
     55     -70.0035      2.00000
     56     -69.9954      2.00000
     57     -69.9721      2.00000
     58     -69.9620      2.00000
     59     -69.9593      2.00000
     60     -69.9536      2.00000
     61     -69.9428      2.00000
     62     -69.9353      2.00000
     63     -69.9326      2.00000
     64     -69.9266      2.00000
     65     -69.8894      2.00000
     66     -69.8835      2.00000
     67     -69.8765      2.00000
     68     -69.8677      2.00000
     69     -69.8541      2.00000
     70     -69.8334      2.00000
     71     -69.8090      2.00000
     72     -69.7770      2.00000
     73     -34.9422      2.00000
     74     -34.9412      2.00000
     75     -34.9378      2.00000
     76     -34.9342      2.00000
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     78     -34.9085      2.00000
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     80     -34.9071      2.00000
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     84     -34.9024      2.00000
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     90     -34.7863      2.00000
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     92     -34.7851      2.00000
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     94     -34.7799      2.00000
     95     -34.7778      2.00000
     96     -34.7771      2.00000
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    100     -34.7734      2.00000
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    130     -34.5482      2.00000
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    140     -34.4870      2.00000
    141     -34.4501      2.00000
    142     -34.4475      2.00000
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    144     -34.4416      2.00000
    145     -34.4407      2.00000
    146     -34.4397      2.00000
    147     -34.4379      2.00000
    148     -34.4368      2.00000
    149     -34.4356      2.00000
    150     -34.4350      2.00000
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    152     -34.4333      2.00000
    153     -34.4329      2.00000
    154     -34.4186      2.00000
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    156     -34.4031      2.00000
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    180     -34.2463      2.00000
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    183     -34.2205      2.00000
    184     -34.2190      2.00000
    185     -34.2160      2.00000
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    188     -34.2040      2.00000
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    190     -34.2012      2.00000
    191     -34.1981      2.00000
    192     -34.1967      2.00000
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    194     -34.1865      2.00000
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    199     -34.1357      2.00000
    200     -34.1345      2.00000
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    203     -34.1318      2.00000
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    209     -34.0899      2.00000
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    227     -33.9993      2.00000
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    235     -33.9884      2.00000
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    265     -33.8348      2.00000
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    290      -5.2466      2.00000
    291      -4.3730      2.00000
    292      -3.7708      2.00000
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    294      -3.0308      2.00000
    295      -3.0192      2.00000
    296      -3.0167      2.00000
    297      -3.0150      2.00000
    298      -2.7300      2.00000
    299      -2.5935      2.00000
    300      -2.5907      2.00000
    301      -2.5841      2.00000
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    310      -1.9724      2.00000
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    314      -1.6863      2.00000
    315      -1.6599      2.00000
    316      -1.5578      2.00000
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    320      -1.1838      2.00000
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    340      -0.4090      2.00000
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    350      -0.2356      2.00000
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    480       3.2238      2.00010
    481       3.2931      2.00067
    482       3.3015      2.00082
    483       3.3324      2.00173
    484       3.3631      2.00341
    485       3.4357      2.01364
    486       3.4457      2.01609
    487       3.4612      2.02050
    488       3.4693      2.02309
    489       3.4722      2.02409
    490       3.4801      2.02691
    491       3.4889      2.03024
    492       3.5073      2.03797
    493       3.5127      2.04036
    494       3.5218      2.04451
    495       3.5299      2.04824
    496       3.5511      2.05783
    497       3.5638      2.06297
    498       3.5917      2.07037
    499       3.6007      2.07092
    500       3.6045      2.07078
    501       3.6501      2.04487
    502       3.6616      2.02902
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    504       3.6898      1.96817
    505       3.6997      1.93847
    506       3.7144      1.88582
    507       3.7561      1.67829
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    509       3.8370      1.07037
    510       3.8613      0.86508
    511       3.8839      0.68009
    512       3.9296      0.35212
    513       3.9598      0.18543
    514       3.9801      0.09905
    515       3.9934      0.05350
    516       4.1709     -0.04355
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    518       4.2841     -0.00813
    519       4.2880     -0.00756
    520       4.3136     -0.00457
    521       4.3356     -0.00287
    522       4.3768     -0.00111
    523       4.4501     -0.00016
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.163   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.163   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.143   0.000  -0.000
  0.063   0.007  -0.000 -28.430   0.000   0.000   9.213  -0.000
  0.000  -0.000   0.000   0.000 -28.320  -0.000  -0.000   9.143
 -0.000  -0.000   9.143   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
 -0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000  -0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017   0.000   0.000  -0.000   0.044  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000  -0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   4.196   0.001  -0.001   0.000  -0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.001   4.018   0.000  -0.000   0.000  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.017   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456037.43692456038.85742************   -26.94378   -31.71642   -42.42894
  Hartree489227.67505489202.13482************    -8.45818   -12.29030   -17.20999
  E(xc)   -4793.31691 -4793.21907 -4799.11267    -0.13098    -0.06715    -0.13713
  Local  ************************990469.42083    31.21621    39.50485    55.28534
  n-local   -98.26058   -98.36088  -138.80310    -0.10150    -0.42557    -1.06003
  augment  4735.42016  4735.47042  4719.37493    -0.21374     0.35139     0.18876
  Kinetic 12690.16960 12682.78596 12677.79324     6.56310     4.27585     5.93370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -51.0046265    -50.5685403    -31.1226370      1.9311305     -0.3673588      0.5717252
  in kB      -36.3118087    -36.0013451    -22.1571908      1.3748329     -0.2615344      0.4070293
  external PRESSURE =     -31.4901148 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.338E-01 0.118E-02 0.575E+04   -.256E-01 0.251E-02 -.574E+04   -.478E-02 -.483E-03 -.637E+01   -.798E-03 0.161E-03 0.153E-02
   0.153E+02 0.159E+02 -.574E+04   -.152E+02 -.158E+02 0.573E+04   -.152E+00 0.130E+00 0.664E+01   -.295E-03 0.157E-03 -.127E-02
   0.152E-01 -.481E-01 0.257E+04   -.127E-01 0.505E-01 -.257E+04   -.189E-02 0.101E-03 -.532E+00   -.238E-03 0.685E-04 0.157E-02
   0.414E+01 0.251E+01 -.245E+04   -.408E+01 -.242E+01 0.245E+04   -.569E-01 -.652E-01 0.798E+00   -.251E-03 -.332E-03 -.998E-05
   -.868E+00 -.638E+00 -.799E+03   0.869E+00 0.637E+00 0.800E+03   -.199E-02 0.217E-03 -.106E-01   -.125E-03 0.379E-03 -.196E-03
   0.852E+00 0.144E+01 0.890E+03   -.831E+00 -.142E+01 -.890E+03   -.156E-01 -.191E-01 0.267E-01   -.268E-03 -.315E-03 0.666E-03
   -.339E+01 -.592E+00 -.422E+04   0.343E+01 0.562E+00 0.422E+04   -.158E-01 0.119E-01 -.174E+01   0.118E-02 0.173E-02 -.116E-02
   0.108E+00 0.169E+00 0.427E+04   -.952E-01 -.158E+00 -.428E+04   -.294E-02 -.533E-02 0.122E+01   -.102E-02 0.758E-04 0.251E-02
   0.386E-01 0.127E+00 0.575E+04   -.362E-01 -.124E+00 -.574E+04   -.215E-02 -.488E-02 -.635E+01   0.145E-03 -.838E-03 0.135E-02
   0.299E+02 0.193E+01 -.564E+04   -.303E+02 -.155E+01 0.564E+04   0.500E+00 -.403E+00 0.103E+01   0.276E-03 -.472E-03 -.711E-03
   0.171E+00 0.229E+00 0.257E+04   -.174E+00 -.236E+00 -.257E+04   0.519E-03 0.105E-01 -.513E+00   -.648E-04 -.396E-03 0.177E-02
   0.104E+00 -.256E+01 -.245E+04   0.822E-01 0.256E+01 0.245E+04   -.142E+00 -.635E-02 0.293E+00   0.216E-04 -.302E-03 -.331E-03
   0.120E+01 0.689E+00 -.797E+03   -.119E+01 -.660E+00 0.797E+03   -.256E-01 -.326E-01 -.150E+00   -.415E-04 -.108E-02 -.350E-03
   0.571E+00 -.402E-01 0.892E+03   -.582E+00 0.503E-01 -.891E+03   0.771E-02 -.114E-01 -.562E-01   -.120E-03 -.822E-04 0.163E-03
   -.522E+01 0.118E+02 -.420E+04   0.558E+01 -.115E+02 0.420E+04   -.316E+00 -.268E+00 -.162E+01   0.385E-03 -.158E-02 -.431E-04
   0.871E-01 -.148E-02 0.427E+04   -.881E-01 0.320E-02 -.428E+04   -.705E-02 -.305E-02 0.124E+01   0.498E-03 -.184E-03 0.241E-02
   0.249E-01 -.126E+00 0.575E+04   -.306E-01 0.122E+00 -.574E+04   0.281E-02 0.502E-02 -.635E+01   -.142E-03 0.675E-03 0.137E-02
   0.154E+02 -.124E+02 -.574E+04   -.154E+02 0.127E+02 0.573E+04   -.581E-01 -.361E+00 0.704E+01   0.101E-02 0.307E-03 -.135E-02
   0.740E-01 -.186E+00 0.257E+04   -.742E-01 0.191E+00 -.257E+04   -.292E-02 -.101E-01 -.514E+00   -.854E-04 0.327E-03 0.177E-02
   0.107E+01 0.144E+01 -.246E+04   -.103E+01 -.153E+01 0.246E+04   -.193E-01 0.638E-01 0.822E+00   0.116E-03 0.639E-03 -.297E-03
   -.215E+00 -.253E+00 -.797E+03   0.248E+00 0.227E+00 0.798E+03   -.410E-01 0.280E-01 -.143E+00   0.210E-03 0.696E-03 -.756E-03
   0.489E+00 -.133E+01 0.890E+03   -.468E+00 0.131E+01 -.890E+03   -.138E-01 0.161E-01 0.283E-01   -.203E-03 0.397E-03 0.551E-03
   -.126E+02 -.132E+02 -.421E+04   0.131E+02 0.129E+02 0.421E+04   -.282E+00 0.265E+00 -.164E+01   0.202E-02 -.160E-03 -.120E-02
   0.784E-01 -.165E+00 0.427E+04   -.719E-01 0.155E+00 -.428E+04   -.274E-02 0.734E-02 0.122E+01   -.928E-03 0.108E-03 0.269E-02
   0.663E-01 0.524E-02 0.575E+04   -.747E-01 -.319E-02 -.574E+04   0.440E-02 -.237E-02 -.633E+01   -.721E-03 0.437E-04 0.146E-02
   0.101E+01 0.132E+02 -.571E+04   -.973E+00 -.138E+02 0.570E+04   -.926E-01 0.620E+00 0.655E+01   -.344E-03 0.467E-04 -.137E-02
   0.519E-01 0.527E-01 0.257E+04   -.599E-01 -.526E-01 -.257E+04   0.141E-01 0.261E-02 -.508E+00   -.215E-03 0.215E-04 0.242E-02
   -.207E+01 -.387E+00 -.245E+04   0.209E+01 0.552E+00 0.244E+04   -.187E-01 -.160E+00 0.801E+00   -.942E-04 -.345E-03 -.241E-03
   0.175E+00 0.784E+00 -.798E+03   -.167E+00 -.784E+00 0.798E+03   -.276E-03 -.355E-02 -.114E+00   -.290E-03 0.174E-03 -.277E-03
   -.555E+00 0.121E+01 0.891E+03   0.555E+00 -.122E+01 -.891E+03   0.258E-02 -.120E-02 0.250E-01   0.152E-03 -.286E-03 0.614E-03
   0.213E+02 0.358E+01 -.421E+04   -.214E+02 -.367E+01 0.421E+04   0.612E-01 0.281E-01 -.171E+01   -.737E-03 0.452E-03 -.444E-03
   -.604E-01 0.145E+00 0.427E+04   0.563E-01 -.137E+00 -.428E+04   -.125E-02 -.136E-01 0.123E+01   0.423E-03 0.725E-03 0.302E-02
   0.807E-01 0.125E+00 0.575E+04   -.761E-01 -.130E+00 -.574E+04   -.933E-03 0.341E-02 -.637E+01   0.635E-04 0.102E-02 0.110E-02
   0.269E+01 0.838E+01 -.545E+04   -.259E+01 -.838E+01 0.544E+04   0.506E-01 0.118E+00 0.185E+01   -.120E-02 -.770E-03 0.228E-03
   -.383E-01 0.159E+00 0.257E+04   0.300E-01 -.174E+00 -.257E+04   0.411E-03 -.392E-02 -.537E+00   -.528E-04 -.892E-05 0.157E-02
   0.197E+01 0.366E+00 -.246E+04   -.201E+01 -.369E+00 0.246E+04   0.456E-01 0.673E-02 -.142E+00   -.419E-03 -.409E-03 -.968E-03
   -.151E+01 -.740E+00 -.794E+03   0.150E+01 0.730E+00 0.794E+03   0.226E-01 0.349E-02 -.929E-01   -.313E-03 -.810E-03 -.353E-03
   -.546E+00 -.132E+00 0.890E+03   0.549E+00 0.137E+00 -.890E+03   0.775E-02 -.228E-02 -.410E-01   0.643E-04 -.598E-04 -.156E-03
   -.739E+01 -.184E+02 -.418E+04   0.726E+01 0.191E+02 0.418E+04   0.104E+00 -.530E+00 -.140E+01   -.985E-03 -.130E-02 -.146E-03
   -.736E-01 0.203E-02 0.427E+04   0.678E-01 0.567E-03 -.428E+04   0.343E-02 0.254E-03 0.125E+01   -.105E-03 0.152E-03 0.192E-02
   0.880E-01 -.129E+00 0.575E+04   -.758E-01 0.133E+00 -.574E+04   -.577E-02 -.153E-02 -.637E+01   0.470E-03 -.107E-02 0.110E-02
   0.835E+01 -.251E+02 -.571E+04   -.830E+01 0.254E+02 0.571E+04   0.465E-01 -.443E+00 0.651E+01   -.192E-02 0.806E-03 -.135E-02
   -.480E-01 -.219E+00 0.257E+04   0.505E-01 0.230E+00 -.257E+04   -.125E-02 0.653E-02 -.534E+00   0.149E-04 -.105E-04 0.156E-02
   0.426E+01 0.493E+00 -.244E+04   -.430E+01 -.642E+00 0.244E+04   0.515E-01 0.135E+00 0.779E+00   -.525E-03 0.744E-03 -.730E-03
   -.158E+01 -.306E+00 -.796E+03   0.157E+01 0.314E+00 0.796E+03   0.260E-01 0.210E-02 -.816E-01   -.361E-03 0.630E-03 -.505E-03
   -.875E-01 -.106E+01 0.890E+03   0.863E-01 0.105E+01 -.890E+03   0.352E-02 0.665E-02 0.205E-01   0.114E-03 0.346E-03 0.405E-03
   0.826E+01 0.836E+01 -.418E+04   -.818E+01 -.916E+01 0.418E+04   -.779E-01 0.662E+00 -.151E+01   -.135E-02 0.858E-03 -.204E-03
   -.391E-01 -.143E+00 0.427E+04   0.282E-01 0.136E+00 -.428E+04   0.335E-02 0.133E-01 0.122E+01   0.672E-03 -.878E-03 0.285E-02
   -.984E-01 -.647E-02 0.575E+04   0.100E+00 0.249E-02 -.574E+04   0.166E-02 0.856E-03 -.635E+01   0.152E-02 -.241E-03 0.142E-02
   -.163E+02 0.583E+01 -.575E+04   0.162E+02 -.599E+01 0.574E+04   0.112E+00 0.884E-01 0.650E+01   0.645E-03 0.774E-03 -.157E-02
   -.750E-01 -.484E-01 0.257E+04   0.720E-01 0.506E-01 -.257E+04   -.869E-02 -.395E-02 -.504E+00   0.452E-03 -.406E-05 0.199E-02
   -.101E+01 0.899E+00 -.245E+04   0.963E+00 -.877E+00 0.245E+04   0.181E-01 -.384E-01 0.869E+00   0.342E-03 -.229E-03 -.391E-03
   0.680E+00 -.705E+00 -.797E+03   -.679E+00 0.717E+00 0.797E+03   -.861E-02 -.108E-01 -.108E+00   0.412E-03 0.420E-03 -.486E-03
   -.268E+00 0.840E+00 0.890E+03   0.246E+00 -.829E+00 -.890E+03   0.134E-01 -.115E-01 0.385E-01   0.117E-03 -.364E-03 0.729E-03
   -.182E+02 -.806E+01 -.420E+04   0.183E+02 0.813E+01 0.421E+04   -.502E-01 -.100E-01 -.174E+01   -.448E-03 0.201E-02 -.156E-02
   -.406E-01 0.132E+00 0.427E+04   0.388E-01 -.117E+00 -.428E+04   0.664E-03 -.512E-02 0.123E+01   0.596E-03 -.694E-03 0.219E-02
   -.113E+00 0.132E+00 0.575E+04   0.112E+00 -.125E+00 -.574E+04   0.123E-02 -.438E-02 -.636E+01   -.210E-03 0.355E-03 0.116E-02
   -.363E+02 0.146E+01 -.571E+04   0.366E+02 -.151E+01 0.570E+04   -.320E+00 0.945E-01 0.706E+01   0.922E-03 -.213E-02 -.907E-03
   -.143E+00 0.123E+00 0.257E+04   0.149E+00 -.129E+00 -.257E+04   0.563E-02 0.117E-02 -.530E+00   0.120E-03 -.158E-03 0.171E-02
   -.196E+01 0.243E+01 -.244E+04   0.183E+01 -.244E+01 0.244E+04   0.112E+00 0.152E-01 0.765E+00   0.381E-03 -.770E-03 -.701E-03
   -.275E-01 -.103E+01 -.797E+03   0.431E-02 0.104E+01 0.797E+03   0.161E-01 -.551E-02 -.765E-01   0.353E-03 -.114E-02 -.585E-03
   0.444E-01 0.386E+00 0.890E+03   -.310E-01 -.390E+00 -.890E+03   -.180E-01 0.191E-02 0.795E-02   0.521E-04 -.123E-03 0.283E-04
   0.716E+01 0.466E+01 -.419E+04   -.762E+01 -.426E+01 0.419E+04   0.344E+00 -.338E+00 -.154E+01   0.638E-03 -.196E-02 -.656E-03
   -.230E-01 0.209E-01 0.427E+04   0.200E-01 -.246E-01 -.428E+04   0.538E-02 0.241E-02 0.121E+01   -.392E-03 0.627E-04 0.263E-02
   -.109E+00 -.131E+00 0.575E+04   0.106E+00 0.123E+00 -.574E+04   0.847E-03 0.509E-02 -.635E+01   -.329E-03 -.112E-03 0.115E-02
   -.240E+02 -.666E+01 -.575E+04   0.239E+02 0.683E+01 0.575E+04   0.103E+00 -.409E-01 0.648E+01   0.918E-03 0.142E-02 -.154E-02
   -.242E-01 -.699E-01 0.257E+04   0.272E-01 0.789E-01 -.257E+04   0.321E-02 -.312E-02 -.531E+00   0.703E-04 0.161E-03 0.148E-02
   -.649E+01 -.390E+01 -.245E+04   0.650E+01 0.388E+01 0.245E+04   -.112E-02 0.369E-01 0.873E+00   0.415E-03 0.100E-02 -.166E-02
   0.182E+01 0.174E+01 -.794E+03   -.184E+01 -.175E+01 0.794E+03   0.990E-02 0.627E-02 -.759E-01   0.157E-03 0.724E-03 -.109E-02
   -.379E+00 -.118E+01 0.891E+03   0.367E+00 0.117E+01 -.891E+03   0.935E-02 0.118E-01 0.314E-01   0.917E-04 0.488E-03 0.407E-03
   0.666E+01 0.548E+01 -.417E+04   -.688E+01 -.565E+01 0.418E+04   0.234E+00 0.215E+00 -.150E+01   -.674E-03 -.526E-04 -.206E-02
   -.461E-01 -.156E+00 0.427E+04   0.436E-01 0.142E+00 -.428E+04   -.781E-03 0.359E-02 0.123E+01   0.258E-03 0.631E-03 0.211E-02
   0.820E+01 -.309E+01 -.421E+03   -.824E+01 0.324E+01 0.422E+03   0.344E-01 -.141E+00 -.170E+01   -.305E-04 -.321E-04 -.347E-04
   -.340E+01 0.589E+02 -.384E+03   0.382E+01 -.629E+02 0.386E+03   -.605E-01 0.531E+01 -.286E+01   -.242E-04 0.503E-04 -.299E-04
   0.446E+02 -.306E+02 -.380E+03   -.460E+02 0.316E+02 0.381E+03   0.377E+01 -.224E+01 -.208E+01   0.285E-04 -.473E-04 -.258E-04
   -.316E+02 -.163E+02 -.201E+04   0.428E+02 0.247E+02 0.201E+04   -.141E+02 -.867E+01 0.765E+01   -.109E-03 -.106E-03 -.359E-03
 -----------------------------------------------------------------------------------------------
   0.102E+02 0.594E+01 0.949E+01   0.157E-11 -.593E-12 -.682E-12   -.102E+02 -.594E+01 -.952E+01   -.117E-03 -.788E-05 0.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.002705      0.003343      1.617170
      2.38037      2.38576     17.80846        -0.047397      0.168869      0.162392
      0.79509      0.79509      9.97546         0.000478      0.002492      0.116664
      2.38580      2.38389     14.75093         0.005810      0.018230      0.024793
      0.79501      0.79475     13.16959        -0.001391      0.000101      0.203205
      2.38528      2.38528     11.56565         0.005472     -0.003689      0.034902
      0.79490      0.79317     16.42697         0.023341     -0.015642     -0.704475
      2.38528      2.38528      8.38528         0.008528      0.005281     -1.647144
      0.79509      3.97546      6.79509         0.000444     -0.003102      1.632693
      2.36899      5.55344     17.82391         0.062788     -0.021125      1.089983
      0.79509      3.97546      9.97546        -0.002737      0.003318      0.091373
      2.38728      5.56442     14.73862         0.043857     -0.002102      0.147575
      0.79426      3.97455     13.16602        -0.013514     -0.005128      0.165843
      2.38528      5.56565     11.56565        -0.003568     -0.001416     -0.012017
      0.78619      3.97289     16.41721         0.049033      0.009019     -0.610957
      2.38528      5.56565      8.38528        -0.007437     -0.001534     -1.645655
      0.79509      7.15583      6.79509        -0.002892      0.001577      1.633643
      2.38495      8.75077     17.81855        -0.004414     -0.105128      0.171042
      0.79509      7.15583      9.97546        -0.003070     -0.004198      0.098446
      2.38531      8.74794     14.75168         0.017706     -0.033322      0.035937
      0.79479      7.15660     13.16597        -0.007638      0.003264      0.169188
      2.38528      8.74602     11.56565         0.007054     -0.002730      0.026146
      0.79210      7.15562     16.42068         0.174470     -0.018898     -0.616960
      2.38528      8.74602      8.38528         0.002935     -0.003000     -1.648084
      3.97546      0.79509      6.79509        -0.004653     -0.000291      1.640326
      5.56161      2.35067     17.79619        -0.059026     -0.033809      0.265344
      3.97546      0.79509      9.97546         0.006012      0.002665      0.087978
      5.56610      2.38616     14.75304         0.004491      0.005081      0.042963
      3.97543      0.79496     13.16815         0.007007     -0.003436      0.182193
      5.56565      2.38528     11.56565         0.003616     -0.011310      0.027278
      3.97505      0.79377     16.43183        -0.106292     -0.059253     -0.800740
      5.56565      2.38528      8.38528        -0.004770     -0.004198     -1.649233
      3.97546      3.97546      6.79509         0.003854     -0.000477      1.625749
      5.60284      5.59999     17.98081         0.150493      0.114481     -1.965499
      3.97546      3.97546      9.97546        -0.007873     -0.019342      0.095332
      5.56677      5.56522     14.75454         0.001093      0.002564      0.126123
      3.97616      3.97399     13.16342         0.017213     -0.007027      0.156012
      5.56565      5.56565     11.56565         0.010293      0.002789      0.055005
      3.97743      3.96692     16.40384        -0.027935      0.131739     -0.375551
      5.56565      5.56565      8.38528        -0.002281      0.002984     -1.660378
      3.97546      7.15583      6.79509         0.006956      0.001237      1.624443
      5.57742      8.77253     17.79873         0.093904     -0.091374      0.181094
      3.97546      7.15583      9.97546         0.001405      0.017535      0.098010
      5.56597      8.74666     14.75524         0.001966     -0.012131      0.039232
      3.97512      7.15723     13.16366         0.014702      0.010868      0.177746
      5.56565      8.74602     11.56565         0.002499      0.004023      0.037743
      3.98444      7.15092     16.41198        -0.000062     -0.142945     -0.336879
      5.56565      8.74602      8.38528        -0.006770      0.005391     -1.648026
      7.15583      0.79509      6.79509         0.005251     -0.003384      1.626225
      8.74508      2.37486     17.82253         0.045167     -0.078072      0.210209
      7.15583      0.79509      9.97546        -0.011102     -0.001771      0.107129
      8.74526      2.38421     14.75138        -0.024779     -0.017565      0.020277
      7.15604      0.79543     13.16890        -0.006496      0.000837      0.191097
      8.74602      2.38528     11.56565        -0.008772     -0.000331      0.028373
      7.15525      0.79484     16.43106         0.057706      0.071023     -0.826150
      8.74602      2.38528      8.38528        -0.000377      0.008833     -1.649218
      7.15583      3.97546      6.79509         0.000823      0.002564      1.632487
      8.75489      5.56748     17.78816        -0.107415      0.042211      0.147013
      7.15583      3.97546      9.97546         0.011323     -0.004614      0.102617
      8.74352      5.56540     14.75517        -0.019552      0.002507      0.037222
      7.15562      3.97455     13.16599        -0.006649      0.000782      0.192559
      8.74602      5.56565     11.56565        -0.004392     -0.002077      0.041303
      7.15044      3.98054     16.42431        -0.112287      0.057948     -0.476287
      8.74602      5.56565      8.38528         0.002184     -0.001249     -1.650731
      7.15583      7.15583      6.79509        -0.002121     -0.003578      1.634256
      8.74344      8.76317     17.81536        -0.002480      0.129011      0.241064
      7.15583      7.15583      9.97546         0.006438      0.005996      0.083541
      8.74583      8.74798     14.74885         0.010321      0.021906     -0.016777
      7.15621      7.15642     13.16477        -0.007756      0.002023      0.176777
      8.74602      8.74602     11.56565        -0.002103      0.002700      0.029564
      7.16831      7.16768     16.41136         0.014118      0.049433     -0.552140
      8.74602      8.74602      8.38528        -0.002897     -0.010132     -1.650453
      2.39054      5.72296     19.67195        -0.000580      0.009027     -0.531720
      5.59551      4.62976     20.36586         0.367509      1.265757     -0.540294
      4.69890      6.10234     20.35455         2.324043     -1.193922     -1.328445
      5.58180      5.57202     19.85688        -2.941529     -0.266108      4.158535
 -----------------------------------------------------------------------------------
    total drift:                               -0.008226      0.001590     -0.004103


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -905.5660408758 eV

  energy  without entropy=     -905.6276859567  energy(sigma->0) =     -905.58658924
 
 d Force =-0.9936470E-01[-0.105E+01, 0.850E+00]  d Energy =-0.1387578E+00 0.394E-01
 d Force =-0.1025145E+04[-0.103E+04,-0.102E+04]  d Ewald  =-0.1025204E+04 0.591E-01


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




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


 Conjugate gradient step on ions:
 trial-energy change:    0.138758  1 .order    0.099365   -0.850247    1.048977
  (g-gl).g = 0.874E+00      g.g   = 0.881E+00  gl.gl    = 0.342E+01
 g(Force)  = 0.881E+00   g(Stress)= 0.000E+00 ortho     = 0.615E-02
 gamma     =   0.25588
 trial     =   0.96389
 opt step  =   0.40235  (harmonic =   0.43152) maximal distance =0.01963979
 next E    =  -905.879388   (d E  =  -0.17459)


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




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



 eigenvalue-minimisations  : 48184
 total energy-change (2. order) : 0.2397827E+00  (-0.4864581E+01)
 number of electron    1015.9998535 magnetization 
 augmentation part      306.7641229 magnetization 

  free energy =  -0.905326249193E+03  energy without entropy=  -0.905405513052E+03


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




----------------------------------------- Iteration    5(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50488
 total energy-change (2. order) :-0.1017990E+01  (-0.7841533E+00)
 number of electron    1015.9998535 magnetization 
 augmentation part      306.7779442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5515
  0.5515

  free energy =  -0.906344239657E+03  energy without entropy=  -0.906331064521E+03


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




----------------------------------------- Iteration    5(   3)  ---------------------------------------



 eigenvalue-minimisations  : 60952
 total energy-change (2. order) : 0.3765082E-01  (-0.3856600E+00)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.7505246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  1.2130  0.0730

  free energy =  -0.906306588840E+03  energy without entropy=  -0.906382162370E+03


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------



 eigenvalue-minimisations  : 62064
 total energy-change (2. order) : 0.3709349E+00  (-0.1270070E+00)
 number of electron    1015.9998533 magnetization 
 augmentation part      306.8353672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7214
  1.4292  0.6594  0.0755

  free energy =  -0.905935653940E+03  energy without entropy=  -0.906009535769E+03


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




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



 eigenvalue-minimisations  : 59344
 total energy-change (2. order) : 0.1027070E-01  (-0.4228803E-01)
 number of electron    1015.9998533 magnetization 
 augmentation part      306.8058028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  1.7843  0.9435  0.0751  0.2369

  free energy =  -0.905925383236E+03  energy without entropy=  -0.906008427336E+03


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




----------------------------------------- Iteration    5(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59304
 total energy-change (2. order) : 0.3653987E-01  (-0.1739049E-01)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8154564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2404  0.9286  0.0751  0.4266  0.2427

  free energy =  -0.905888843367E+03  energy without entropy=  -0.905963697637E+03


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




----------------------------------------- Iteration    5(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58696
 total energy-change (2. order) : 0.8992000E-02  (-0.5854946E-02)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8057470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.4149  0.8108  0.8108  0.0751  0.3544  0.2200

  free energy =  -0.905879851367E+03  energy without entropy=  -0.905956931542E+03


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




----------------------------------------- Iteration    5(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58776
 total energy-change (2. order) : 0.5964642E-03  (-0.1826495E-02)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8067769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.3783  0.9761  0.9761  0.5365  0.0751  0.2998  0.2231

  free energy =  -0.905879254903E+03  energy without entropy=  -0.905955797722E+03


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




----------------------------------------- Iteration    5(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58552
 total energy-change (2. order) : 0.1091352E-02  (-0.7227825E-03)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8068008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  2.3785  1.2617  1.2617  0.6888  0.0751  0.3928  0.2229  0.2918

  free energy =  -0.905878163551E+03  energy without entropy=  -0.905954609342E+03


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




----------------------------------------- Iteration    5(  10)  ---------------------------------------



 eigenvalue-minimisations  : 57488
 total energy-change (2. order) : 0.9623228E-04  (-0.2160401E-03)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8066036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8405
  2.5671  1.5578  1.1688  0.6535  0.6535  0.0751  0.3761  0.2226  0.2902

  free energy =  -0.905878067319E+03  energy without entropy=  -0.905954443210E+03


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




----------------------------------------- Iteration    5(  11)  ---------------------------------------



 eigenvalue-minimisations  : 57704
 total energy-change (2. order) :-0.5370201E-04  (-0.1200508E-03)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8064159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.5789  1.5518  1.1241  0.7689  0.7689  0.0751  0.4070  0.2226  0.3184  0.2869

  free energy =  -0.905878121021E+03  energy without entropy=  -0.905954275111E+03


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




----------------------------------------- Iteration    5(  12)  ---------------------------------------



 eigenvalue-minimisations  : 56792
 total energy-change (2. order) : 0.5837993E-04  (-0.5098934E-04)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8060599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.5745  1.6247  1.0826  1.0826  0.8205  0.0751  0.5322  0.3867  0.2226  0.2930
  0.2780

  free energy =  -0.905878062641E+03  energy without entropy=  -0.905953806274E+03


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




----------------------------------------- Iteration    5(  13)  ---------------------------------------



 eigenvalue-minimisations  : 50536
 total energy-change (2. order) :-0.5493319E-04  (-0.1019776E-04)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.6001  1.8110  1.1396  1.1396  0.6957  0.0751  0.5434  0.5007  0.3718  0.2226
  0.2967  0.2746

  free energy =  -0.905878117574E+03  energy without entropy=  -0.905953806927E+03


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




----------------------------------------- Iteration    5(  14)  ---------------------------------------



 eigenvalue-minimisations  : 40552
 total energy-change (2. order) :-0.3626919E-04  (-0.3109011E-05)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8399
  2.6682  2.1903  1.1804  1.1804  0.7867  0.7867  0.0751  0.5670  0.3836  0.2226
  0.3168  0.2889  0.2719

  free energy =  -0.905878153843E+03  energy without entropy=  -0.905953820370E+03


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




----------------------------------------- Iteration    5(  15)  ---------------------------------------



 eigenvalue-minimisations  : 36176
 total energy-change (2. order) :-0.6760654E-04  (-0.1377388E-05)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8615
  2.6672  2.4250  1.2111  1.2111  0.9007  0.9007  0.0751  0.6659  0.5264  0.3897
  0.2226  0.3077  0.2904  0.2679

  free energy =  -0.905878221450E+03  energy without entropy=  -0.905953882824E+03


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




----------------------------------------- Iteration    5(  16)  ---------------------------------------



 eigenvalue-minimisations  : 35368
 total energy-change (2. order) :-0.4599275E-04  (-0.1006453E-05)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8551
  2.7234  2.3967  1.2862  1.2862  0.9401  0.9401  0.7733  0.0751  0.5365  0.4072
  0.3827  0.2226  0.3018  0.2871  0.2673

  free energy =  -0.905878267443E+03  energy without entropy=  -0.905953956605E+03


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




----------------------------------------- Iteration    5(  17)  ---------------------------------------



 eigenvalue-minimisations  : 29808
 total energy-change (2. order) :-0.2493185E-04  (-0.4336380E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  2.7922  2.2688  1.4662  1.4662  0.9754  0.9754  0.8696  0.0751  0.6109  0.5705
  0.3878  0.2226  0.3174  0.2942  0.2899  0.2671

  free energy =  -0.905878292374E+03  energy without entropy=  -0.905953974884E+03


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




----------------------------------------- Iteration    5(  18)  ---------------------------------------



 eigenvalue-minimisations  : 32088
 total energy-change (2. order) :-0.2701554E-04  (-0.3374984E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8869
  2.6357  2.6357  1.8750  1.2747  1.0283  1.0283  0.9642  0.7923  0.0751  0.5607
  0.4322  0.3908  0.2226  0.3159  0.2949  0.2846  0.2666

  free energy =  -0.905878319390E+03  energy without entropy=  -0.905954007387E+03


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




----------------------------------------- Iteration    5(  19)  ---------------------------------------



 eigenvalue-minimisations  : 35008
 total energy-change (2. order) :-0.3680214E-04  (-0.4751694E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9053
  2.8868  2.8868  1.8590  1.0850  1.0850  1.1351  1.0669  0.8079  0.0751  0.6698
  0.5487  0.4215  0.3881  0.2226  0.3133  0.2930  0.2848  0.2665

  free energy =  -0.905878356192E+03  energy without entropy=  -0.905954047498E+03


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




----------------------------------------- Iteration    5(  20)  ---------------------------------------



 eigenvalue-minimisations  : 32560
 total energy-change (2. order) :-0.2603364E-04  (-0.2809044E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9439
  3.4683  2.7662  1.9133  1.3695  1.3695  1.0408  1.0408  0.8350  0.8350  0.0751
  0.5640  0.4942  0.3921  0.3921  0.2226  0.3109  0.2665  0.2930  0.2843

  free energy =  -0.905878382226E+03  energy without entropy=  -0.905954074032E+03


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




----------------------------------------- Iteration    5(  21)  ---------------------------------------



 eigenvalue-minimisations  : 34088
 total energy-change (2. order) :-0.2278158E-04  (-0.3662208E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9877
  4.2399  2.6447  2.1674  1.6964  1.4504  1.0389  1.0389  0.8458  0.8458  0.0751
  0.6314  0.5322  0.2226  0.4257  0.3904  0.3528  0.3118  0.2665  0.2933  0.2843

  free energy =  -0.905878405007E+03  energy without entropy=  -0.905954095392E+03


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




----------------------------------------- Iteration    5(  22)  ---------------------------------------



 eigenvalue-minimisations  : 31544
 total energy-change (2. order) :-0.1359903E-04  (-0.1754778E-06)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0016
  4.7531  2.5116  2.5116  1.8101  1.3503  1.0439  1.0439  0.8945  0.7612  0.7612
  0.0751  0.5102  0.5102  0.2226  0.4019  0.3890  0.2665  0.2844  0.2928  0.3114
  0.3273

  free energy =  -0.905878418606E+03  energy without entropy=  -0.905954108731E+03


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




----------------------------------------- Iteration    5(  23)  ---------------------------------------



 eigenvalue-minimisations  : 26896
 total energy-change (2. order) :-0.5562935E-05  (-0.9614276E-07)
 number of electron    1015.9998534 magnetization 
 augmentation part      306.8058895 magnetization 

  free energy =  -0.905878424169E+03  energy without entropy=  -0.905954114022E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1561       2 -68.0239       3 -68.2258       4 -68.2527       5 -68.1800
       6 -68.1930       7 -68.0497       8 -68.1155       9 -68.1564      10 -67.8654
      11 -68.2231      12 -68.2160      13 -68.1626      14 -68.1889      15 -68.0005
      16 -68.1141      17 -68.1556      18 -68.0313      19 -68.2223      20 -68.2508
      21 -68.1618      22 -68.1938      23 -68.0128      24 -68.1152      25 -68.1575
      26 -67.9629      27 -68.2260      28 -68.2523      29 -68.1682      30 -68.1940
      31 -68.0297      32 -68.1160      33 -68.1534      34 -68.2521      35 -68.2185
      36 -68.2070      37 -68.1654      38 -68.1880      39 -68.0006      40 -68.1139
      41 -68.1526      42 -67.9805      43 -68.2184      44 -68.2534      45 -68.1641
      46 -68.1933      47 -68.0097      48 -68.1159      49 -68.1560      50 -67.9966
      51 -68.2252      52 -68.2528      53 -68.1716      54 -68.1968      55 -68.0220
      56 -68.1158      57 -68.1541      58 -68.0470      59 -68.2217      60 -68.2526
      61 -68.1690      62 -68.1908      63 -68.0282      64 -68.1154      65 -68.1556
      66 -67.9960      67 -68.2236      68 -68.2558      69 -68.1701      70 -68.1967
      71 -68.0178      72 -68.1158      73 -31.0906      74 -35.9022      75 -35.5583
      76 -65.4545
 
 
 
 E-fermi :   3.8294     XC(G=0):  -8.0147     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2565      2.00000
      2     -70.2287      2.00000
      3     -70.2149      2.00000
      4     -70.2138      2.00000
      5     -70.2111      2.00000
      6     -70.2073      2.00000
      7     -70.1990      2.00000
      8     -70.1986      2.00000
      9     -70.1976      2.00000
     10     -70.1968      2.00000
     11     -70.1962      2.00000
     12     -70.1957      2.00000
     13     -70.1951      2.00000
     14     -70.1781      2.00000
     15     -70.1765      2.00000
     16     -70.1750      2.00000
     17     -70.1740      2.00000
     18     -70.1729      2.00000
     19     -70.1636      2.00000
     20     -70.1537      2.00000
     21     -70.1435      2.00000
     22     -70.1433      2.00000
     23     -70.1429      2.00000
     24     -70.1405      2.00000
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 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
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 k-point    25 :      -0.2000   -0.2000    0.3333
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 k-point    26 :       0.2000   -0.2000    0.3333
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    324      -1.0978      2.00000
    325      -1.0500      2.00000
    326      -1.0423      2.00000
    327      -1.0096      2.00000
    328      -1.0047      2.00000
    329      -0.9841      2.00000
    330      -0.9679      2.00000
    331      -0.9417      2.00000
    332      -0.9060      2.00000
    333      -0.8983      2.00000
    334      -0.8727      2.00000
    335      -0.8685      2.00000
    336      -0.7905      2.00000
    337      -0.7866      2.00000
    338      -0.7833      2.00000
    339      -0.7718      2.00000
    340      -0.6376      2.00000
    341      -0.6326      2.00000
    342      -0.5956      2.00000
    343      -0.5876      2.00000
    344      -0.5500      2.00000
    345      -0.5369      2.00000
    346      -0.5156      2.00000
    347      -0.3295      2.00000
    348      -0.2978      2.00000
    349      -0.2778      2.00000
    350      -0.2667      2.00000
    351      -0.2322      2.00000
    352      -0.1782      2.00000
    353      -0.1459      2.00000
    354      -0.1331      2.00000
    355      -0.1116      2.00000
    356      -0.1023      2.00000
    357      -0.0762      2.00000
    358      -0.0653      2.00000
    359      -0.0408      2.00000
    360      -0.0257      2.00000
    361      -0.0071      2.00000
    362       0.0177      2.00000
    363       0.0262      2.00000
    364       0.0577      2.00000
    365       0.0661      2.00000
    366       0.0964      2.00000
    367       0.1375      2.00000
    368       0.1688      2.00000
    369       0.2406      2.00000
    370       0.3777      2.00000
    371       0.4250      2.00000
    372       0.4432      2.00000
    373       0.4742      2.00000
    374       0.4777      2.00000
    375       0.5028      2.00000
    376       0.5364      2.00000
    377       0.5772      2.00000
    378       0.5940      2.00000
    379       0.6039      2.00000
    380       0.6102      2.00000
    381       0.6203      2.00000
    382       0.6221      2.00000
    383       0.6323      2.00000
    384       0.6434      2.00000
    385       0.6555      2.00000
    386       0.6586      2.00000
    387       0.6881      2.00000
    388       0.7792      2.00000
    389       0.7884      2.00000
    390       0.8145      2.00000
    391       0.8171      2.00000
    392       0.8204      2.00000
    393       0.8366      2.00000
    394       0.8591      2.00000
    395       0.8686      2.00000
    396       0.8785      2.00000
    397       0.9213      2.00000
    398       0.9269      2.00000
    399       0.9352      2.00000
    400       0.9891      2.00000
    401       1.0972      2.00000
    402       1.1161      2.00000
    403       1.1296      2.00000
    404       1.1502      2.00000
    405       1.1629      2.00000
    406       1.1963      2.00000
    407       1.2062      2.00000
    408       1.2195      2.00000
    409       1.2226      2.00000
    410       1.2567      2.00000
    411       1.3234      2.00000
    412       1.3280      2.00000
    413       1.3484      2.00000
    414       1.3646      2.00000
    415       1.3773      2.00000
    416       1.3822      2.00000
    417       1.3938      2.00000
    418       1.3993      2.00000
    419       1.4072      2.00000
    420       1.4110      2.00000
    421       1.4452      2.00000
    422       1.4976      2.00000
    423       1.5084      2.00000
    424       1.5232      2.00000
    425       1.5347      2.00000
    426       1.5484      2.00000
    427       1.5542      2.00000
    428       1.5833      2.00000
    429       1.6025      2.00000
    430       1.6291      2.00000
    431       1.6387      2.00000
    432       1.7163      2.00000
    433       1.7416      2.00000
    434       1.7544      2.00000
    435       1.7707      2.00000
    436       1.7792      2.00000
    437       1.7961      2.00000
    438       1.8056      2.00000
    439       1.8084      2.00000
    440       1.8187      2.00000
    441       1.8465      2.00000
    442       1.8526      2.00000
    443       1.8809      2.00000
    444       1.9268      2.00000
    445       1.9320      2.00000
    446       1.9648      2.00000
    447       1.9787      2.00000
    448       1.9846      2.00000
    449       2.0030      2.00000
    450       2.0215      2.00000
    451       2.0892      2.00000
    452       2.1061      2.00000
    453       2.1197      2.00000
    454       2.1409      2.00000
    455       2.1438      2.00000
    456       2.1593      2.00000
    457       2.1744      2.00000
    458       2.1880      2.00000
    459       2.2334      2.00000
    460       2.2639      2.00000
    461       2.2935      2.00000
    462       2.3057      2.00000
    463       2.3156      2.00000
    464       2.3373      2.00000
    465       2.3438      2.00000
    466       2.3685      2.00000
    467       2.3981      2.00000
    468       2.5447      2.00000
    469       2.5635      2.00000
    470       2.5898      2.00000
    471       2.6343      2.00000
    472       2.6575      2.00000
    473       2.6770      2.00000
    474       2.7523      2.00000
    475       2.7986      2.00000
    476       2.8128      2.00000
    477       3.0850      2.00000
    478       3.0991      2.00000
    479       3.1133      2.00001
    480       3.2088      2.00010
    481       3.2671      2.00052
    482       3.2837      2.00079
    483       3.3102      2.00149
    484       3.3228      2.00200
    485       3.4196      2.01362
    486       3.4297      2.01608
    487       3.4489      2.02164
    488       3.4534      2.02311
    489       3.4563      2.02409
    490       3.4736      2.03051
    491       3.4818      2.03386
    492       3.4918      2.03815
    493       3.4957      2.03991
    494       3.5035      2.04344
    495       3.5141      2.04833
    496       3.5303      2.05571
    497       3.5448      2.06183
    498       3.5747      2.07024
    499       3.5793      2.07072
    500       3.5860      2.07090
    501       3.6348      2.04411
    502       3.6422      2.03421
    503       3.6501      2.02148
    504       3.6729      1.97072
    505       3.6830      1.94094
    506       3.6983      1.88655
    507       3.7406      1.67531
    508       3.7585      1.55986
    509       3.7951      1.28497
    510       3.8193      1.08479
    511       3.8680      0.67941
    512       3.9247      0.28606
    513       3.9511      0.15231
    514       3.9650      0.09580
    515       3.9820      0.03988
    516       4.1622     -0.04025
    517       4.1941     -0.02706
    518       4.2674     -0.00824
    519       4.2710     -0.00770
    520       4.3030     -0.00409
    521       4.3237     -0.00263
    522       4.3622     -0.00108
    523       4.4384     -0.00014
    524       4.5077     -0.00002
    525       4.5542     -0.00000
    526       4.6477     -0.00000
    527       4.6639     -0.00000
    528       4.6951     -0.00000
    529       4.7124     -0.00000
    530       4.7888     -0.00000
    531       4.8010     -0.00000
    532       4.8123     -0.00000
    533       4.9297     -0.00000
    534       5.0257     -0.00000
    535       5.0307     -0.00000
    536       5.0471     -0.00000
    537       5.0508     -0.00000
    538       5.0557     -0.00000
    539       5.0587     -0.00000
    540       5.1025     -0.00000
    541       5.1111     -0.00000
    542       5.1409     -0.00000
    543       5.1481     -0.00000
    544       5.1646     -0.00000
    545       5.1777     -0.00000
    546       5.2066     -0.00000
    547       5.2472     -0.00000
    548       5.2551     -0.00000
    549       5.3142     -0.00000
    550       5.3500     -0.00000
    551       5.3602     -0.00000
    552       5.3950     -0.00000
    553       5.3990     -0.00000
    554       5.4012     -0.00000
    555       5.4586     -0.00000
    556       5.4616     -0.00000
    557       5.4823     -0.00000
    558       5.4872     -0.00000
    559       5.4887     -0.00000
    560       5.5111     -0.00000
    561       5.5326     -0.00000
    562       5.5487     -0.00000
    563       5.5539     -0.00000
    564       5.5914     -0.00000
    565       5.6335     -0.00000
    566       5.6399     -0.00000
    567       5.6509     -0.00000
    568       5.6622     -0.00000
    569       5.6697     -0.00000
    570       5.6806     -0.00000
    571       5.6857     -0.00000
    572       5.6987     -0.00000
    573       5.7314     -0.00000
    574       5.7388     -0.00000
    575       5.7591     -0.00000
    576       5.7771     -0.00000
    577       5.8427     -0.00000
    578       5.8461     -0.00000
    579       5.8543     -0.00000
    580       5.8649     -0.00000
    581       5.8815     -0.00000
    582       5.9373     -0.00000
    583       5.9471     -0.00000
    584       5.9841     -0.00000
    585       6.0327     -0.00000
    586       6.0421     -0.00000
    587       6.0842     -0.00000
    588       6.1266     -0.00000
    589       6.1341     -0.00000
    590       6.1564     -0.00000
    591       6.1647     -0.00000
    592       6.1682     -0.00000
    593       6.2178     -0.00000
    594       6.2281     -0.00000
    595       6.2401     -0.00000
    596       6.2432     -0.00000
    597       6.2550     -0.00000
    598       6.2988     -0.00000
    599       6.3034     -0.00000
    600       6.3113     -0.00000
    601       6.3241     -0.00000
    602       6.3838     -0.00000
    603       6.3864     -0.00000
    604       6.4142     -0.00000
    605       6.4189     -0.00000
    606       6.4805     -0.00000
    607       6.4886     -0.00000
    608       6.5186     -0.00000
    609       6.5694     -0.00000
    610       6.5756     -0.00000
    611       6.5789     -0.00000
    612       6.5930     -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
-28.638  13.167   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.167   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.328  -0.000   0.000   9.149   0.000  -0.000
  0.063   0.007  -0.000 -28.440  -0.000   0.000   9.220  -0.000
  0.000  -0.000   0.000  -0.000 -28.329  -0.000  -0.000   9.149
 -0.000  -0.000   9.149   0.000  -0.000   5.408  -0.000   0.000
 -0.026  -0.020   0.000   9.220  -0.000  -0.000   5.391   0.000
 -0.000  -0.000  -0.000  -0.000   9.149   0.000   0.000   5.408
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000   0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   4.196   0.001  -0.001   0.000   0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.017   0.000  -0.000   0.000  -0.000  -1.873   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.673  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000  -0.000   4.015   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.873   0.000   0.000  -0.000   0.000   0.978  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203   0.000   0.000   0.000  -1.873  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  455385.28083455392.75587************   -31.53352   -25.26797   -39.53342
  Hartree488590.41646488567.50848************    -8.71186    -9.46394   -14.22694
  E(xc)   -4792.70023 -4792.58740 -4798.48233    -0.13615    -0.04785    -0.12135
  Local  ************************989113.18964    34.49619    30.73059    49.00119
  n-local  -101.33004  -101.39238  -141.59741     0.03348    -0.22473    -0.76488
  augment  4736.16889  4736.17884  4720.03621    -0.16436     0.29276     0.14840
  Kinetic 12687.96647 12679.84010 12675.97607     7.01733     3.63071     5.17480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -54.3258126    -53.8027117    -37.5158787      1.0011154     -0.3504225     -0.3222146
  in kB      -38.6762662    -38.3038541    -26.7087420      0.7127258     -0.2494769     -0.2293948
  external PRESSURE =     -34.5629541 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.333E-01 0.209E-02 0.575E+04   -.274E-01 0.171E-02 -.574E+04   -.413E-02 -.395E-03 -.636E+01   0.653E-04 0.449E-04 -.120E-02
   0.167E+02 0.204E+02 -.573E+04   -.165E+02 -.204E+02 0.573E+04   -.160E+00 0.135E+00 0.673E+01   0.524E-03 -.837E-03 -.333E-03
   0.398E-01 -.350E-01 0.257E+04   -.345E-01 0.375E-01 -.257E+04   -.372E-02 -.114E-03 -.533E+00   -.986E-04 -.653E-05 -.161E-02
   0.459E+01 0.565E+01 -.246E+04   -.454E+01 -.560E+01 0.246E+04   -.455E-01 -.641E-01 0.773E+00   -.201E-03 -.724E-03 0.473E-03
   -.594E+00 -.454E+00 -.804E+03   0.597E+00 0.451E+00 0.805E+03   -.124E-02 0.211E-02 0.284E-01   0.147E-03 -.248E-03 0.832E-03
   0.692E+00 0.133E+01 0.888E+03   -.673E+00 -.132E+01 -.888E+03   -.126E-01 -.169E-01 0.156E-01   -.258E-03 -.197E-03 -.314E-03
   -.174E+01 -.749E+00 -.421E+04   0.177E+01 0.726E+00 0.422E+04   -.185E-01 0.120E-01 -.168E+01   0.996E-03 -.182E-02 0.268E-03
   0.103E+00 0.166E+00 0.427E+04   -.929E-01 -.157E+00 -.428E+04   -.236E-02 -.354E-02 0.121E+01   -.103E-02 -.378E-03 -.232E-02
   0.413E-01 0.128E+00 0.575E+04   -.363E-01 -.127E+00 -.574E+04   -.329E-02 -.508E-02 -.634E+01   -.697E-03 -.410E-03 -.102E-02
   0.318E+02 0.264E+01 -.563E+04   -.323E+02 -.227E+01 0.563E+04   0.490E+00 -.382E+00 0.955E+00   -.226E-03 0.144E-02 0.233E-03
   0.166E+00 0.262E+00 0.257E+04   -.171E+00 -.268E+00 -.257E+04   0.165E-02 0.874E-02 -.513E+00   -.217E-03 -.138E-03 -.160E-02
   0.146E+01 -.221E+01 -.245E+04   -.130E+01 0.221E+01 0.245E+04   -.129E+00 -.539E-04 0.165E+00   -.346E-03 0.549E-03 0.119E-02
   0.139E+01 0.146E+01 -.801E+03   -.137E+01 -.142E+01 0.801E+03   -.332E-01 -.382E-01 -.102E+00   0.759E-04 -.191E-03 0.422E-03
   0.584E+00 -.794E-02 0.889E+03   -.590E+00 0.201E-01 -.889E+03   0.525E-02 -.135E-01 -.733E-01   -.287E-03 0.381E-04 -.401E-03
   0.234E+01 0.184E+02 -.420E+04   -.206E+01 -.181E+02 0.420E+04   -.314E+00 -.283E+00 -.159E+01   0.642E-03 0.110E-02 0.292E-03
   0.937E-01 0.125E-03 0.427E+04   -.936E-01 0.760E-03 -.428E+04   -.666E-02 -.268E-02 0.123E+01   -.104E-02 -.232E-03 -.167E-02
   0.300E-01 -.128E+00 0.575E+04   -.329E-01 0.125E+00 -.574E+04   0.220E-02 0.521E-02 -.634E+01   -.123E-02 0.364E-03 -.101E-02
   0.170E+02 -.185E+02 -.573E+04   -.169E+02 0.189E+02 0.573E+04   -.678E-01 -.374E+00 0.709E+01   0.226E-03 -.555E-03 -.273E-03
   0.106E+00 -.231E+00 0.257E+04   -.107E+00 0.235E+00 -.257E+04   -.137E-02 -.825E-02 -.513E+00   -.309E-03 0.145E-03 -.154E-02
   0.225E+01 -.241E+01 -.247E+04   -.222E+01 0.235E+01 0.246E+04   -.168E-01 0.618E-01 0.795E+00   -.248E-03 0.198E-03 0.146E-02
   0.354E+00 -.118E+01 -.801E+03   -.308E+00 0.115E+01 0.802E+03   -.508E-01 0.344E-01 -.943E-01   0.655E-04 0.439E-03 0.812E-03
   0.435E+00 -.126E+01 0.887E+03   -.415E+00 0.124E+01 -.887E+03   -.121E-01 0.151E-01 0.140E-01   -.274E-03 0.158E-03 -.138E-03
   -.359E+01 -.187E+02 -.420E+04   0.392E+01 0.185E+02 0.420E+04   -.266E+00 0.280E+00 -.161E+01   0.603E-03 0.677E-03 0.172E-02
   0.834E-01 -.166E+00 0.427E+04   -.771E-01 0.156E+00 -.428E+04   -.258E-02 0.526E-02 0.122E+01   -.120E-02 0.611E-03 -.206E-02
   0.676E-01 0.383E-02 0.575E+04   -.762E-01 -.222E-02 -.574E+04   0.406E-02 -.214E-02 -.633E+01   -.120E-02 0.261E-03 -.925E-03
   -.931E+00 0.223E+02 -.570E+04   0.971E+00 -.230E+02 0.570E+04   -.881E-01 0.603E+00 0.662E+01   -.651E-03 -.968E-03 -.982E-04
   0.585E-01 0.333E-01 0.257E+04   -.668E-01 -.344E-01 -.257E+04   0.122E-01 0.291E-02 -.511E+00   -.306E-03 0.339E-04 -.109E-02
   -.235E+01 0.222E+01 -.246E+04   0.238E+01 -.208E+01 0.246E+04   -.208E-01 -.132E+00 0.786E+00   -.102E-03 -.783E-03 0.405E-03
   0.555E+00 0.573E+00 -.803E+03   -.555E+00 -.574E+00 0.803E+03   0.259E-02 -.108E-02 -.591E-01   -.319E-03 -.219E-03 0.914E-03
   -.486E+00 0.115E+01 0.888E+03   0.488E+00 -.116E+01 -.888E+03   -.112E-03 -.449E-02 0.115E-01   0.180E-04 -.184E-03 -.378E-03
   0.176E+02 0.234E+01 -.421E+04   -.178E+02 -.239E+01 0.421E+04   0.490E-01 0.207E-01 -.166E+01   -.513E-03 -.158E-02 0.120E-02
   -.567E-01 0.150E+00 0.427E+04   0.540E-01 -.143E+00 -.428E+04   -.161E-02 -.125E-01 0.122E+01   0.189E-03 0.375E-03 -.149E-02
   0.844E-01 0.133E+00 0.575E+04   -.795E-01 -.135E+00 -.574E+04   -.691E-03 0.260E-02 -.636E+01   -.235E-03 -.419E-03 -.781E-03
   -.416E+01 0.923E+01 -.545E+04   0.423E+01 -.919E+01 0.545E+04   0.123E+00 0.486E-01 0.185E+01   -.107E-03 0.127E-02 0.104E-02
   0.473E-03 0.239E+00 0.257E+04   -.516E-02 -.252E+00 -.257E+04   -.142E-02 -.354E-02 -.533E+00   -.160E-03 -.153E-03 -.119E-02
   -.456E+00 0.408E+00 -.247E+04   0.443E+00 -.412E+00 0.247E+04   0.335E-01 0.683E-02 -.169E+00   -.149E-03 0.480E-03 0.119E-02
   -.846E+00 0.708E+00 -.798E+03   0.835E+00 -.701E+00 0.798E+03   0.198E-01 -.209E-01 -.620E-01   -.435E-03 -.411E-03 0.262E-03
   -.601E+00 -.111E+00 0.888E+03   0.601E+00 0.116E+00 -.888E+03   0.863E-02 -.286E-02 -.646E-01   0.757E-04 0.560E-04 -.702E-03
   -.889E+01 -.493E+01 -.418E+04   0.882E+01 0.548E+01 0.418E+04   0.102E+00 -.523E+00 -.141E+01   -.626E-03 0.428E-03 0.637E-03
   -.750E-01 0.175E-02 0.427E+04   0.689E-01 0.108E-02 -.428E+04   0.241E-02 -.105E-03 0.124E+01   0.121E-02 0.169E-04 -.197E-02
   0.908E-01 -.136E+00 0.575E+04   -.788E-01 0.137E+00 -.574E+04   -.522E-02 -.144E-02 -.636E+01   0.793E-04 0.158E-03 -.729E-03
   0.366E+01 -.326E+02 -.570E+04   -.359E+01 0.332E+02 0.570E+04   0.553E-01 -.473E+00 0.666E+01   -.582E-03 -.406E-03 -.171E-04
   -.109E-01 -.278E+00 0.257E+04   0.151E-01 0.289E+00 -.257E+04   -.225E-02 0.463E-02 -.532E+00   -.111E-03 0.120E-03 -.101E-02
   0.266E+01 -.205E+01 -.246E+04   -.270E+01 0.193E+01 0.246E+04   0.328E-01 0.110E+00 0.767E+00   -.164E-03 0.304E-03 0.124E-02
   -.836E+00 -.154E+01 -.799E+03   0.819E+00 0.152E+01 0.800E+03   0.187E-01 0.289E-01 -.570E-01   -.446E-03 0.629E-03 0.648E-03
   -.173E+00 -.102E+01 0.888E+03   0.167E+00 0.101E+01 -.888E+03   0.725E-02 0.877E-02 0.665E-02   0.457E-04 0.126E-03 -.236E-03
   0.410E+01 -.253E+01 -.417E+04   -.394E+01 0.181E+01 0.417E+04   -.664E-01 0.630E+00 -.149E+01   -.769E-03 0.108E-02 0.175E-02
   -.460E-01 -.148E+00 0.427E+04   0.367E-01 0.141E+00 -.428E+04   0.293E-02 0.124E-01 0.122E+01   0.610E-03 -.392E-03 -.149E-02
   -.995E-01 -.483E-02 0.575E+04   0.104E+00 0.117E-02 -.574E+04   0.108E-02 0.618E-03 -.634E+01   0.114E-02 -.270E-03 -.827E-03
   -.156E+02 0.111E+02 -.574E+04   0.155E+02 -.113E+02 0.573E+04   0.116E+00 0.472E-01 0.655E+01   0.112E-03 -.446E-03 -.217E-03
   -.105E+00 -.312E-01 0.257E+04   0.102E+00 0.348E-01 -.257E+04   -.567E-02 -.355E-02 -.503E+00   0.401E-03 -.549E-04 -.110E-02
   -.138E+01 0.303E+01 -.246E+04   0.134E+01 -.302E+01 0.246E+04   0.227E-01 -.351E-01 0.825E+00   0.317E-03 -.688E-03 -.149E-04
   -.454E-02 -.665E+00 -.802E+03   0.109E-01 0.681E+00 0.803E+03   -.897E-02 -.115E-01 -.725E-01   0.177E-03 -.215E-03 0.751E-03
   -.173E+00 0.812E+00 0.887E+03   0.152E+00 -.800E+00 -.887E+03   0.112E-01 -.101E-01 0.213E-01   0.240E-03 -.171E-03 -.526E-03
   -.161E+02 -.628E+01 -.420E+04   0.162E+02 0.633E+01 0.420E+04   -.315E-01 -.210E-03 -.168E+01   -.501E-03 -.158E-02 0.321E-03
   -.425E-01 0.135E+00 0.427E+04   0.388E-01 -.124E+00 -.428E+04   0.840E-03 -.406E-02 0.122E+01   0.837E-03 0.214E-03 -.233E-02
   -.119E+00 0.136E+00 0.575E+04   0.116E+00 -.130E+00 -.574E+04   0.185E-02 -.408E-02 -.635E+01   0.933E-03 0.878E-03 -.838E-03
   -.327E+02 0.129E+01 -.570E+04   0.329E+02 -.135E+01 0.570E+04   -.332E+00 0.919E-01 0.721E+01   0.526E-03 0.157E-02 -.347E-03
   -.175E+00 0.189E+00 0.257E+04   0.180E+00 -.193E+00 -.257E+04   0.467E-02 -.317E-05 -.531E+00   0.378E-03 0.541E-04 -.166E-02
   -.877E+00 0.166E+01 -.245E+04   0.744E+00 -.167E+01 0.245E+04   0.950E-01 0.140E-01 0.765E+00   0.502E-03 0.514E-03 0.888E-03
   -.814E+00 0.106E+00 -.801E+03   0.784E+00 -.900E-01 0.801E+03   0.301E-01 -.225E-01 -.466E-01   0.359E-03 -.329E-03 0.178E-03
   0.630E-01 0.248E+00 0.888E+03   -.543E-01 -.252E+00 -.888E+03   -.142E-01 0.344E-02 -.116E-02   0.214E-03 0.693E-04 -.655E-03
   0.252E+01 0.675E+01 -.418E+04   -.293E+01 -.636E+01 0.419E+04   0.320E+00 -.325E+00 -.149E+01   -.862E-04 0.737E-03 0.360E-03
   -.274E-01 0.127E-01 0.427E+04   0.246E-01 -.160E-01 -.428E+04   0.584E-02 0.240E-02 0.121E+01   -.169E-03 0.190E-03 -.279E-02
   -.117E+00 -.137E+00 0.575E+04   0.112E+00 0.129E+00 -.574E+04   0.161E-02 0.579E-02 -.635E+01   0.115E-02 -.609E-03 -.887E-03
   -.207E+02 -.119E+02 -.574E+04   0.206E+02 0.121E+02 0.574E+04   0.105E+00 0.271E-02 0.656E+01   0.350E-03 -.112E-02 -.179E-03
   -.937E-01 -.154E+00 0.257E+04   0.946E-01 0.159E+00 -.257E+04   0.330E-02 -.896E-03 -.530E+00   0.418E-03 0.228E-05 -.178E-02
   -.570E+01 -.501E+01 -.246E+04   0.570E+01 0.500E+01 0.246E+04   0.644E-02 0.240E-01 0.832E+00   0.390E-03 0.157E-03 0.945E-03
   0.526E+00 0.528E+00 -.799E+03   -.548E+00 -.540E+00 0.799E+03   0.219E-01 0.166E-01 -.466E-01   0.378E-03 0.548E-03 0.490E-03
   -.246E+00 -.102E+01 0.888E+03   0.236E+00 0.101E+01 -.888E+03   0.616E-02 0.104E-01 0.168E-01   0.230E-03 0.100E-03 -.392E-03
   0.610E+00 -.831E-01 -.417E+04   -.799E+00 -.884E-01 0.417E+04   0.245E+00 0.235E+00 -.150E+01   0.200E-03 0.889E-03 0.158E-02
   -.431E-01 -.151E+00 0.427E+04   0.403E-01 0.140E+00 -.428E+04   -.791E-03 0.237E-02 0.122E+01   0.589E-03 -.403E-03 -.252E-02
   0.814E+01 -.298E+01 -.421E+03   -.820E+01 0.313E+01 0.422E+03   0.240E-01 -.137E+00 -.171E+01   0.221E-04 0.643E-04 -.131E-03
   -.432E+01 0.637E+02 -.383E+03   0.480E+01 -.700E+02 0.386E+03   -.195E+00 0.632E+01 -.281E+01   -.674E-05 0.105E-03 -.997E-04
   0.510E+02 -.344E+02 -.382E+03   -.556E+02 0.373E+02 0.385E+03   0.519E+01 -.312E+01 -.246E+01   0.313E-04 0.116E-04 -.128E-03
   -.370E+02 -.189E+02 -.197E+04   0.509E+02 0.281E+02 0.197E+04   -.150E+02 -.914E+01 0.590E+01   0.154E-04 0.287E-03 0.116E-03
 -----------------------------------------------------------------------------------------------
   0.973E+01 0.636E+01 0.108E+02   0.341E-12 0.568E-12 0.164E-10   -.972E+01 -.637E+01 -.108E+02   0.183E-03 0.355E-03 -.224E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.001592      0.003592      1.622405
      2.38202      2.38566     17.83799        -0.048457      0.070847     -0.325168
      0.79509      0.79509      9.97546         0.001328      0.002479      0.063687
      2.38578      2.38498     14.74787         0.004135     -0.015974      0.078914
      0.79493      0.79482     13.16072         0.001773     -0.000676      0.282289
      2.38528      2.38528     11.56565         0.005702     -0.001883     -0.008080
      0.79460      0.79366     16.41252         0.016057     -0.012372     -0.230096
      2.38528      2.38528      8.38528         0.006803      0.004821     -1.643526
      0.79509      3.97546      6.79509         0.000883     -0.003978      1.636754
      2.37099      5.55561     17.82203         0.035704     -0.015090      1.021245
      0.79509      3.97546      9.97546        -0.003238      0.002447      0.044895
      2.38643      5.56462     14.73982         0.034703     -0.001696      0.060838
      0.79452      3.97477     13.15856        -0.011137     -0.005131      0.239059
      2.38528      5.56565     11.56565        -0.001576     -0.001158     -0.048354
      0.78959      3.97550     16.40694        -0.038646     -0.059439     -0.267136
      2.38528      5.56565      8.38528        -0.007710     -0.001882     -1.638849
      0.79509      7.15583      6.79509        -0.002180      0.003583      1.637729
      2.38496      8.74920     17.84471        -0.001643     -0.012333     -0.269251
      0.79509      7.15583      9.97546        -0.002855     -0.003119      0.051596
      2.38514      8.74718     14.74812         0.012086      0.003754      0.094644
      0.79487      7.15643     13.15840        -0.005064      0.003745      0.243933
      2.38528      8.74602     11.56565         0.006936     -0.002954     -0.016673
      0.79283      7.15404     16.40986         0.064041      0.037207     -0.271529
      2.38528      8.74602      8.38528         0.002413     -0.003573     -1.643707
      3.97546      0.79509      6.79509        -0.005891     -0.000122      1.643153
      5.56301      2.36019     17.82841        -0.049440     -0.161257     -0.317292
      3.97546      0.79509      9.97546         0.003440      0.002059      0.041600
      5.56581      2.38612     14.74904         0.007269      0.005330      0.106981
      3.97547      0.79501     13.15992         0.001658     -0.002090      0.261320
      5.56565      2.38528     11.56565         0.002200     -0.006774     -0.013689
      3.97639      0.79458     16.41676        -0.073317     -0.039821     -0.264061
      5.56565      2.38528      8.38528        -0.004238     -0.004239     -1.643476
      3.97546      3.97546      6.79509         0.003872      0.000147      1.630996
      5.59478      5.59625     17.96872         0.193876      0.089718     -0.416468
      3.97546      3.97546      9.97546        -0.006442     -0.016670      0.050723
      5.56585      5.56514     14.74883         0.019934      0.003413      0.179067
      3.97604      3.97453     13.15717         0.008247     -0.014120      0.213779
      5.56565      5.56565     11.56565         0.008120      0.002501      0.000435
      3.97558      3.96908     16.39446         0.033531      0.020555     -0.143633
      5.56565      5.56565      8.38528        -0.002692      0.002880     -1.655393
      3.97546      7.15583      6.79509         0.006688      0.000579      1.630664
      5.57326      8.76615     17.83038         0.116660      0.046083     -0.340940
      3.97546      7.15583      9.97546         0.001677      0.016262      0.050425
      5.56594      8.74663     14.75057        -0.000986     -0.009929      0.118856
      3.97533      7.15665     13.15706         0.001477      0.017562      0.231306
      5.56565      8.74602     11.56565         0.001387     -0.000699     -0.005776
      3.98018      7.15267     16.40038         0.086759     -0.087591     -0.100691
      5.56565      8.74602      8.38528        -0.005868      0.005885     -1.643176
      7.15583      0.79509      6.79509         0.006188     -0.003171      1.630303
      8.74526      2.37856     17.84736         0.019205     -0.103794     -0.228783
      7.15583      0.79509      9.97546        -0.008685      0.000110      0.055379
      8.74591      2.38474     14.74774        -0.024058     -0.019787      0.088176
      7.15599      0.79525     13.16046        -0.002577      0.004515      0.268148
      8.74602      2.38528     11.56565        -0.008834      0.001402     -0.014539
      7.15469      0.79413     16.41628         0.038186      0.049533     -0.278077
      8.74602      2.38528      8.38528        -0.002222      0.007490     -1.642716
      7.15583      3.97546      6.79509        -0.000483      0.003256      1.637183
      8.75504      5.56650     17.82372        -0.092228      0.039161     -0.433903
      7.15583      3.97546      9.97546         0.009391     -0.004043      0.053924
      8.74497      5.56537     14.75110        -0.038304      0.003958      0.099611
      7.15556      3.97492     13.15865        -0.000086     -0.007161      0.248630
      8.74602      5.56565     11.56565        -0.005420     -0.000400     -0.001202
      7.15306      3.97806     16.40785        -0.093211      0.071313     -0.065682
      8.74602      5.56565      8.38528         0.002722     -0.000518     -1.646287
      7.15583      7.15583      6.79509        -0.002409     -0.003367      1.638479
      8.74452      8.75724     17.84203        -0.024068      0.159002     -0.234128
      7.15583      7.15583      9.97546         0.004389      0.004992      0.039997
      8.74580      8.74730     14.74627         0.006112      0.018586      0.056088
      7.15603      7.15619     13.15807         0.000567      0.005394      0.226028
      8.74602      8.74602     11.56565        -0.003396     -0.000966     -0.012516
      7.16492      7.16453     16.39912         0.056046      0.064299     -0.162576
      8.74602      8.74602      8.38528        -0.003203     -0.008660     -1.644950
      2.39166      5.72100     19.67043        -0.029735      0.006921     -0.551651
      5.58795      4.64628     20.34363         0.281383      0.087291      0.284729
      4.73260      6.07970     20.32714         0.627145     -0.238602     -0.100768
      5.56282      5.58308     19.92200        -1.131987      0.002369      0.360772
 -----------------------------------------------------------------------------------
    total drift:                                0.013393     -0.010982     -0.031548


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -905.8784241693 eV

  energy  without entropy=     -905.9541140216  energy(sigma->0) =     -905.90365412
 
 d Force = 0.3060406E+00[ 0.966E-03, 0.611E+00]  d Energy = 0.3123833E+00-0.634E-02
 d Force = 0.5993128E+03[ 0.596E+03, 0.602E+03]  d Ewald  = 0.5993252E+03-0.125E-01


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




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




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




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



 eigenvalue-minimisations  : 48292
 total energy-change (2. order) : 0.4131814E+00  (-0.3571240E+01)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8349122 magnetization 

  free energy =  -0.905465237209E+03  energy without entropy=  -0.905533558137E+03


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




----------------------------------------- Iteration    6(   2)  ---------------------------------------



 eigenvalue-minimisations  : 47768
 total energy-change (2. order) :-0.5650190E+00  (-0.6140931E+00)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8256364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469

  free energy =  -0.906030256177E+03  energy without entropy=  -0.906089730636E+03


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




----------------------------------------- Iteration    6(   3)  ---------------------------------------



 eigenvalue-minimisations  : 65144
 total energy-change (2. order) :-0.3479549E+00  (-0.1040474E+00)
 number of electron    1015.9998606 magnetization 
 augmentation part      306.8011601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4949
  0.8491  0.1406

  free energy =  -0.906378211089E+03  energy without entropy=  -0.906454355612E+03


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64496
 total energy-change (2. order) : 0.3481163E+00  (-0.1269931E+00)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8274968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  1.1947  0.7622  0.0772

  free energy =  -0.906030094832E+03  energy without entropy=  -0.906084566692E+03


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




----------------------------------------- Iteration    6(   5)  ---------------------------------------



 eigenvalue-minimisations  : 60032
 total energy-change (2. order) :-0.2816613E-02  (-0.1512537E-01)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8040103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  1.9069  0.9149  0.2674  0.0766

  free energy =  -0.906032911445E+03  energy without entropy=  -0.906104482048E+03


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




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



 eigenvalue-minimisations  : 58904
 total energy-change (2. order) : 0.1201659E-01  (-0.1117574E-01)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8145773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  1.9948  0.9329  0.3928  0.0767  0.2208

  free energy =  -0.906020894854E+03  energy without entropy=  -0.906086871006E+03


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




----------------------------------------- Iteration    6(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58952
 total energy-change (2. order) : 0.1027789E-01  (-0.4086638E-02)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8081739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  2.0994  0.8228  0.6724  0.0767  0.3217  0.2258

  free energy =  -0.906010616969E+03  energy without entropy=  -0.906079445194E+03


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




----------------------------------------- Iteration    6(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57848
 total energy-change (2. order) : 0.4194289E-03  (-0.6985424E-03)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8122244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  2.0899  1.0039  1.0039  0.0767  0.3609  0.3180  0.2182

  free energy =  -0.906010197540E+03  energy without entropy=  -0.906078535186E+03


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




----------------------------------------- Iteration    6(   9)  ---------------------------------------



 eigenvalue-minimisations  : 57104
 total energy-change (2. order) : 0.4070624E-03  (-0.1466256E-03)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8131106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1575  1.2127  1.2127  0.6757  0.0767  0.4006  0.2984  0.2197

  free energy =  -0.906009790478E+03  energy without entropy=  -0.906078283127E+03


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




----------------------------------------- Iteration    6(  10)  ---------------------------------------



 eigenvalue-minimisations  : 53480
 total energy-change (2. order) : 0.9088108E-05  (-0.5312589E-04)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8131839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.4081  1.2267  1.2267  0.6796  0.6606  0.0767  0.3794  0.2200  0.2943

  free energy =  -0.906009781390E+03  energy without entropy=  -0.906078346078E+03


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




----------------------------------------- Iteration    6(  11)  ---------------------------------------



 eigenvalue-minimisations  : 57384
 total energy-change (2. order) :-0.1279954E-04  (-0.3146630E-04)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8130893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.5670  1.2390  1.2390  0.7939  0.7939  0.0767  0.3881  0.2197  0.3009  0.2823

  free energy =  -0.906009794189E+03  energy without entropy=  -0.906078306178E+03


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




----------------------------------------- Iteration    6(  12)  ---------------------------------------



 eigenvalue-minimisations  : 50576
 total energy-change (2. order) : 0.1881161E-04  (-0.1024431E-04)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8129323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.5962  1.1373  1.1373  1.0986  1.0986  0.6091  0.0767  0.3853  0.2199  0.2962
  0.2682

  free energy =  -0.906009775377E+03  energy without entropy=  -0.906078341827E+03


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




----------------------------------------- Iteration    6(  13)  ---------------------------------------



 eigenvalue-minimisations  : 35552
 total energy-change (2. order) :-0.1020517E-04  (-0.2063969E-05)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8128895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.5337  1.7380  1.1949  1.1949  0.9375  0.6777  0.0767  0.4054  0.3805  0.2199
  0.2959  0.2675

  free energy =  -0.906009785583E+03  energy without entropy=  -0.906078335760E+03


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




----------------------------------------- Iteration    6(  14)  ---------------------------------------



 eigenvalue-minimisations  : 30264
 total energy-change (2. order) :-0.9426003E-05  (-0.1161833E-05)
 number of electron    1015.9998607 magnetization 
 augmentation part      306.8128895 magnetization 

  free energy =  -0.906009795009E+03  energy without entropy=  -0.906078326944E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1497       2 -67.9926       3 -68.2188       4 -68.2348       5 -68.1690
       6 -68.1905       7 -68.0256       8 -68.1096       9 -68.1489      10 -67.8884
      11 -68.2160      12 -68.2038      13 -68.1559      14 -68.1856      15 -67.9926
      16 -68.1077      17 -68.1478      18 -68.0019      19 -68.2148      20 -68.2334
      21 -68.1547      22 -68.1915      23 -68.0052      24 -68.1093      25 -68.1507
      26 -67.9309      27 -68.2191      28 -68.2334      29 -68.1575      30 -68.1932
      31 -68.0057      32 -68.1102      33 -68.1457      34 -68.2243      35 -68.2110
      36 -68.1944      37 -68.1600      38 -68.1867      39 -67.9943      40 -68.1078
      41 -68.1450      42 -67.9484      43 -68.2109      44 -68.2349      45 -68.1584
      46 -68.1924      47 -68.0027      48 -68.1102      49 -68.1500      50 -67.9785
      51 -68.2186      52 -68.2347      53 -68.1652      54 -68.1954      55 -67.9949
      56 -68.1099      57 -68.1472      58 -68.0032      59 -68.2144      60 -68.2334
      61 -68.1601      62 -68.1891      63 -68.0042      64 -68.1093      65 -68.1488
      66 -67.9773      67 -68.2166      68 -68.2373      69 -68.1613      70 -68.1951
      71 -67.9944      72 -68.1099      73 -31.2449      74 -35.7646      75 -35.8340
      76 -65.4930
 
 
 
 E-fermi :   3.8350     XC(G=0):  -8.0271     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2474      2.00000
      2     -70.2176      2.00000
      3     -70.2008      2.00000
      4     -70.2000      2.00000
      5     -70.1982      2.00000
      6     -70.1957      2.00000
      7     -70.1880      2.00000
      8     -70.1876      2.00000
      9     -70.1867      2.00000
     10     -70.1853      2.00000
     11     -70.1821      2.00000
     12     -70.1810      2.00000
     13     -70.1728      2.00000
     14     -70.1701      2.00000
     15     -70.1697      2.00000
     16     -70.1682      2.00000
     17     -70.1663      2.00000
     18     -70.1640      2.00000
     19     -70.1525      2.00000
     20     -70.1458      2.00000
     21     -70.1376      2.00000
     22     -70.1375      2.00000
     23     -70.1366      2.00000
     24     -70.1345      2.00000
     25     -70.1341      2.00000
     26     -70.1330      2.00000
     27     -70.1294      2.00000
     28     -70.1282      2.00000
     29     -70.1063      2.00000
     30     -70.1017      2.00000
     31     -70.0985      2.00000
     32     -70.0980      2.00000
     33     -70.0955      2.00000
     34     -70.0930      2.00000
     35     -70.0925      2.00000
     36     -70.0917      2.00000
     37     -70.0915      2.00000
     38     -70.0877      2.00000
     39     -70.0872      2.00000
     40     -70.0866      2.00000
     41     -70.0853      2.00000
     42     -70.0775      2.00000
     43     -70.0773      2.00000
     44     -70.0768      2.00000
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     46     -70.0577      2.00000
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     48     -70.0439      2.00000
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     50     -70.0433      2.00000
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     56     -70.0061      2.00000
     57     -69.9893      2.00000
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     60     -69.9735      2.00000
     61     -69.9569      2.00000
     62     -69.9535      2.00000
     63     -69.9512      2.00000
     64     -69.9443      2.00000
     65     -69.9120      2.00000
     66     -69.9082      2.00000
     67     -69.9008      2.00000
     68     -69.8952      2.00000
     69     -69.8824      2.00000
     70     -69.8650      2.00000
     71     -69.8427      2.00000
     72     -69.8157      2.00000
     73     -34.9539      2.00000
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    150     -34.4454      2.00000
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    182     -34.2451      2.00000
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    200     -34.1462      2.00000
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    490       3.4720      2.02769
    491       3.4827      2.03190
    492       3.4951      2.03712
    493       3.5024      2.04035
    494       3.5091      2.04338
    495       3.5147      2.04596
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    498       3.5813      2.07035
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    508       3.7661      1.54687
    509       3.8122      1.19226
    510       3.8370      0.98382
    511       3.8727      0.68752
    512       3.9257      0.31329
    513       3.9506      0.18030
    514       3.9701      0.09805
    515       3.9857      0.04575
    516       4.1636     -0.04222
    517       4.1939     -0.02931
    518       4.2736     -0.00818
    519       4.2775     -0.00760
    520       4.3040     -0.00450
    521       4.3186     -0.00332
    522       4.3649     -0.00116
    523       4.4442     -0.00014
    524       4.5148     -0.00002
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.165   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.165   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.325  -0.000   0.000   9.146   0.000  -0.000
  0.063   0.007  -0.000 -28.436  -0.000   0.000   9.217  -0.000
  0.000  -0.000   0.000  -0.000 -28.325  -0.000  -0.000   9.147
 -0.000  -0.000   9.146   0.000  -0.000   5.409  -0.000   0.000
 -0.026  -0.020   0.000   9.217  -0.000  -0.000   5.392   0.000
 -0.000  -0.000  -0.000  -0.000   9.147   0.000   0.000   5.409
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000   0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000   0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000  -0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   4.197   0.001  -0.001   0.000  -0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.018   0.000  -0.000   0.000  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.017   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456171.64592456170.56294************   -34.36131   -27.47029   -48.42763
  Hartree489360.21341489331.67839************    -8.97890   -11.52009   -18.66932
  E(xc)   -4793.42169 -4793.29396 -4799.18602    -0.15238    -0.05113    -0.13450
  Local  ************************990703.08672    36.79411    35.40565    62.03800
  n-local  -100.62045  -100.57115  -140.15605     0.14619    -0.23690    -0.85500
  augment  4735.68876  4735.74483  4719.89260    -0.20808     0.31102     0.16927
  Kinetic 12690.98511 12682.37104 12679.72498     7.60438     3.79632     5.16074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.8080634    -51.4245585    -33.1763338      0.8440106      0.2345745     -0.7184411
  in kB      -36.1718691    -36.6107715    -23.6192826      0.6008779      0.1670010     -0.5114810
  external PRESSURE =     -32.1339744 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.160E-01 -.117E-02 0.575E+04   -.208E-01 0.518E-02 -.574E+04   -.474E-02 -.688E-03 -.636E+01   0.128E-01 0.241E-03 0.725E-02
   0.151E+02 0.186E+02 -.574E+04   -.150E+02 -.185E+02 0.574E+04   -.164E+00 0.919E-01 0.663E+01   0.181E-01 0.121E-01 -.442E-02
   -.438E-01 -.682E-01 0.257E+04   0.403E-01 0.710E-01 -.257E+04   -.147E-02 0.168E-03 -.526E+00   0.601E-02 0.279E-03 0.157E-02
   0.365E+01 -.330E+00 -.245E+04   -.360E+01 0.440E+00 0.245E+04   -.553E-01 -.682E-01 0.753E+00   0.391E-02 -.197E-02 0.156E-02
   -.133E+01 -.853E+00 -.795E+03   0.133E+01 0.851E+00 0.795E+03   -.365E-02 0.356E-02 -.679E-01   0.369E-02 0.393E-02 0.297E-02
   0.965E+00 0.125E+01 0.893E+03   -.944E+00 -.123E+01 -.892E+03   -.155E-01 -.190E-01 0.345E-01   -.306E-03 0.429E-03 -.135E-02
   -.401E+01 -.618E+00 -.422E+04   0.400E+01 0.559E+00 0.422E+04   -.462E-02 0.192E-01 -.167E+01   0.187E-01 0.264E-01 -.309E-01
   0.116E+00 0.122E+00 0.427E+04   -.105E+00 -.133E+00 -.428E+04   -.365E-02 -.630E-02 0.122E+01   0.564E-03 0.211E-01 0.922E-03
   0.163E-01 0.989E-01 0.575E+04   -.308E-01 -.119E+00 -.574E+04   -.165E-02 -.471E-02 -.635E+01   0.156E-01 0.201E-01 0.528E-02
   0.372E+02 0.324E+01 -.565E+04   -.378E+02 -.287E+01 0.565E+04   0.508E+00 -.467E+00 0.671E+00   0.116E-01 -.208E-01 -.229E-02
   0.879E-01 0.146E+00 0.257E+04   -.961E-01 -.159E+00 -.257E+04   -.597E-03 0.840E-02 -.513E+00   0.520E-02 0.616E-02 -.114E-01
   0.133E+01 -.186E+01 -.245E+04   -.116E+01 0.188E+01 0.245E+04   -.140E+00 -.981E-02 0.238E+00   -.179E-02 -.790E-02 0.413E-03
   0.377E+00 -.426E+00 -.794E+03   -.372E+00 0.466E+00 0.794E+03   -.181E-01 -.348E-01 -.162E+00   0.873E-03 -.538E-02 0.158E-02
   0.606E+00 -.271E-01 0.893E+03   -.615E+00 0.408E-01 -.893E+03   0.710E-02 -.125E-01 -.431E-01   -.303E-02 -.832E-03 -.112E-01
   -.824E+01 0.478E+01 -.420E+04   0.864E+01 -.442E+01 0.420E+04   -.335E+00 -.273E+00 -.154E+01   0.175E-01 -.861E-02 -.874E-02
   0.949E-01 0.337E-02 0.427E+04   -.933E-01 -.230E-03 -.428E+04   -.716E-02 -.306E-02 0.124E+01   -.189E-02 -.116E-02 -.167E-01
   0.118E-02 -.967E-01 0.575E+04   -.235E-01 0.114E+00 -.574E+04   0.328E-02 0.529E-02 -.635E+01   0.143E-01 -.204E-01 0.541E-02
   0.158E+02 -.152E+02 -.574E+04   -.157E+02 0.154E+02 0.574E+04   -.503E-01 -.351E+00 0.707E+01   0.216E-01 0.820E-02 -.426E-02
   -.300E-01 -.834E-01 0.257E+04   0.252E-01 0.943E-01 -.257E+04   -.293E-02 -.772E-02 -.514E+00   0.490E-02 -.644E-02 -.117E-01
   0.696E+00 0.375E+01 -.246E+04   -.671E+00 -.388E+01 0.246E+04   -.131E-01 0.654E-01 0.781E+00   0.477E-02 0.966E-02 -.125E-01
   -.106E+01 0.109E+01 -.794E+03   0.109E+01 -.112E+01 0.794E+03   -.324E-01 0.304E-01 -.156E+00   0.140E-02 0.145E-02 -.473E-02
   0.573E+00 -.116E+01 0.892E+03   -.551E+00 0.114E+01 -.892E+03   -.154E-01 0.162E-01 0.360E-01   -.438E-03 0.402E-03 -.326E-02
   -.143E+02 -.676E+01 -.421E+04   0.148E+02 0.642E+01 0.421E+04   -.310E+00 0.278E+00 -.155E+01   0.195E-01 -.172E-01 -.279E-01
   0.850E-01 -.122E+00 0.427E+04   -.786E-01 0.133E+00 -.428E+04   -.300E-02 0.788E-02 0.122E+01   -.739E-03 -.199E-01 0.185E-02
   0.857E-01 0.180E-02 0.575E+04   -.839E-01 -.122E-02 -.574E+04   0.513E-02 -.242E-02 -.633E+01   -.121E-01 0.186E-02 0.733E-02
   0.554E+00 0.154E+02 -.572E+04   -.515E+00 -.162E+02 0.571E+04   -.924E-01 0.608E+00 0.660E+01   -.153E-01 0.740E-02 -.211E-02
   0.125E+00 0.396E-01 0.257E+04   -.128E+00 -.413E-01 -.257E+04   0.131E-01 0.261E-02 -.505E+00   -.576E-02 0.689E-03 0.141E-02
   -.847E+00 -.122E+01 -.245E+04   0.865E+00 0.138E+01 0.245E+04   -.213E-01 -.147E+00 0.763E+00   -.443E-02 -.547E-02 0.467E-02
   0.242E+00 0.598E+00 -.794E+03   -.228E+00 -.601E+00 0.794E+03   -.208E-02 -.365E-02 -.132E+00   -.181E-02 0.363E-02 0.720E-02
   -.513E+00 0.112E+01 0.893E+03   0.514E+00 -.113E+01 -.893E+03   0.369E-02 -.555E-02 0.365E-01   -.320E-02 -.393E-03 0.155E-02
   0.197E+02 0.275E+01 -.421E+04   -.199E+02 -.285E+01 0.421E+04   0.686E-01 0.352E-01 -.162E+01   0.444E-02 0.235E-01 -.100E-01
   -.307E-01 0.105E+00 0.427E+04   0.413E-01 -.114E+00 -.428E+04   -.886E-03 -.136E-01 0.123E+01   -.153E-01 0.182E-01 0.115E-01
   0.107E+00 0.103E+00 0.575E+04   -.859E-01 -.124E+00 -.574E+04   -.114E-02 0.336E-02 -.637E+01   -.160E-01 0.174E-01 0.505E-02
   -.415E+01 0.108E+02 -.547E+04   0.409E+01 -.108E+02 0.547E+04   0.172E+00 -.163E-01 0.186E+01   -.154E-01 -.203E-01 0.776E-02
   0.590E-01 0.574E-01 0.257E+04   -.611E-01 -.782E-01 -.257E+04   0.178E-02 -.391E-02 -.536E+00   -.651E-02 0.411E-02 -.130E-01
   0.352E+01 0.709E+00 -.246E+04   -.357E+01 -.717E+00 0.246E+04   0.482E-01 0.193E-01 -.156E+00   -.217E-02 -.790E-02 -.323E-02
   -.678E+00 -.166E+01 -.790E+03   0.688E+00 0.166E+01 0.790E+03   0.116E-01 0.417E-02 -.104E+00   -.392E-02 -.993E-02 0.254E-02
   -.306E+00 -.718E-01 0.892E+03   0.309E+00 0.804E-01 -.891E+03   0.907E-02 -.452E-02 -.350E-01   -.148E-02 -.963E-03 -.964E-02
   0.423E+00 -.172E+02 -.419E+04   -.607E+00 0.179E+02 0.419E+04   0.119E+00 -.545E+00 -.139E+01   -.457E-02 -.160E-01 0.839E-02
   -.311E-01 0.114E-01 0.427E+04   0.419E-01 -.709E-02 -.428E+04   0.464E-02 0.221E-03 0.125E+01   -.160E-01 -.145E-02 -.265E-02
   0.116E+00 -.103E+00 0.575E+04   -.866E-01 0.125E+00 -.574E+04   -.582E-02 -.180E-02 -.637E+01   -.163E-01 -.193E-01 0.520E-02
   0.871E+01 -.293E+02 -.572E+04   -.864E+01 0.297E+02 0.571E+04   0.394E-01 -.451E+00 0.658E+01   -.183E-01 0.143E-01 -.265E-02
   0.594E-01 -.105E+00 0.257E+04   -.507E-01 0.122E+00 -.257E+04   0.517E-03 0.611E-02 -.534E+00   -.658E-02 -.480E-02 -.123E-01
   0.501E+01 0.734E+00 -.245E+04   -.507E+01 -.881E+00 0.245E+04   0.587E-01 0.124E+00 0.739E+00   -.524E-02 0.135E-01 -.873E-02
   -.804E+00 0.827E+00 -.793E+03   0.808E+00 -.832E+00 0.793E+03   0.162E-01 0.149E-03 -.107E+00   -.417E-02 0.632E-02 -.305E-02
   0.422E-01 -.104E+01 0.893E+03   -.446E-01 0.103E+01 -.893E+03   0.615E-02 0.103E-01 0.316E-01   -.320E-02 0.138E-02 -.589E-03
   0.168E+02 0.721E+01 -.418E+04   -.167E+02 -.804E+01 0.419E+04   -.671E-01 0.692E+00 -.150E+01   -.442E-02 -.682E-02 -.831E-02
   -.283E-02 -.112E+00 0.427E+04   0.563E-02 0.121E+00 -.428E+04   0.399E-02 0.131E-01 0.122E+01   -.142E-01 -.168E-01 0.127E-01
   -.988E-01 -.105E-01 0.575E+04   0.105E+00 0.607E-02 -.574E+04   0.107E-02 0.785E-03 -.635E+01   -.706E-03 0.602E-03 0.785E-02
   -.155E+02 0.387E+01 -.575E+04   0.155E+02 -.408E+01 0.575E+04   0.996E-01 0.116E+00 0.652E+01   -.268E-02 0.171E-01 -.766E-02
   -.896E-01 -.806E-01 0.257E+04   0.878E-01 0.817E-01 -.257E+04   -.812E-02 -.365E-02 -.502E+00   -.250E-03 0.323E-03 0.807E-02
   -.163E+01 -.171E+01 -.246E+04   0.160E+01 0.175E+01 0.245E+04   0.114E-01 -.365E-01 0.828E+00   0.445E-03 0.121E-02 -.683E-02
   0.104E+01 -.722E+00 -.792E+03   -.105E+01 0.730E+00 0.792E+03   -.467E-02 -.144E-01 -.124E+00   -.190E-02 0.403E-02 0.566E-02
   -.418E+00 0.717E+00 0.893E+03   0.396E+00 -.708E+00 -.893E+03   0.120E-01 -.129E-01 0.454E-01   0.351E-02 0.220E-02 0.181E-02
   -.163E+02 -.814E+01 -.420E+04   0.164E+02 0.818E+01 0.420E+04   -.554E-01 -.131E-01 -.168E+01   -.231E-01 0.257E-01 -.258E-01
   -.791E-01 0.897E-01 0.427E+04   0.638E-01 -.949E-01 -.428E+04   0.463E-03 -.512E-02 0.123E+01   0.147E-01 0.193E-01 0.121E-01
   -.117E+00 0.112E+00 0.575E+04   0.117E+00 -.122E+00 -.574E+04   0.135E-02 -.444E-02 -.635E+01   0.397E-03 0.159E-01 0.652E-02
   -.397E+02 0.188E+01 -.571E+04   0.400E+02 -.191E+01 0.570E+04   -.270E+00 0.103E+00 0.706E+01   0.412E-02 -.233E-01 -.639E-03
   -.158E+00 0.705E-01 0.257E+04   0.163E+00 -.809E-01 -.257E+04   0.460E-02 0.226E-02 -.528E+00   0.132E-02 0.530E-02 -.340E-02
   -.475E+01 0.287E+01 -.245E+04   0.466E+01 -.288E+01 0.245E+04   0.897E-01 0.193E-01 0.728E+00   0.384E-02 -.876E-02 -.136E-01
   -.981E-01 -.141E+01 -.793E+03   0.657E-01 0.144E+01 0.793E+03   0.182E-01 -.126E-01 -.102E+00   0.312E-02 -.771E-02 0.213E-02
   -.216E+00 0.501E+00 0.892E+03   0.224E+00 -.504E+00 -.892E+03   -.170E-01 0.149E-02 0.172E-01   0.447E-02 -.891E-03 -.738E-02
   0.164E+01 0.103E+02 -.420E+04   -.207E+01 -.991E+01 0.420E+04   0.374E+00 -.359E+00 -.151E+01   -.125E-01 -.184E-01 -.926E-02
   -.719E-01 0.328E-01 0.427E+04   0.512E-01 -.357E-01 -.428E+04   0.440E-02 0.276E-02 0.122E+01   0.179E-01 -.165E-03 -.305E-02
   -.115E+00 -.107E+00 0.575E+04   0.110E+00 0.116E+00 -.574E+04   0.930E-03 0.561E-02 -.635E+01   0.198E-02 -.165E-01 0.666E-02
   -.248E+02 -.517E+01 -.576E+04   0.247E+02 0.537E+01 0.575E+04   0.115E+00 -.635E-01 0.650E+01   -.344E-02 0.680E-02 -.798E-02
   -.275E-01 0.149E-01 0.257E+04   0.301E-01 -.140E-02 -.257E+04   0.177E-02 -.421E-02 -.528E+00   0.168E-02 -.564E-02 -.357E-02
   -.700E+01 -.199E+01 -.245E+04   0.703E+01 0.197E+01 0.245E+04   -.130E-01 0.354E-01 0.838E+00   0.617E-03 0.773E-02 -.220E-01
   0.183E+01 0.223E+01 -.789E+03   -.185E+01 -.225E+01 0.789E+03   0.140E-01 0.131E-01 -.997E-01   0.279E-02 0.355E-02 -.416E-02
   -.579E+00 -.118E+01 0.894E+03   0.567E+00 0.117E+01 -.894E+03   0.803E-02 0.131E-01 0.380E-01   0.364E-02 -.128E-02 -.929E-03
   0.915E+00 0.127E+01 -.418E+04   -.111E+01 -.142E+01 0.418E+04   0.240E+00 0.229E+00 -.148E+01   -.157E-01 -.793E-02 -.274E-01
   -.899E-01 -.125E+00 0.427E+04   0.729E-01 0.130E+00 -.428E+04   -.725E-03 0.398E-02 0.123E+01   0.150E-01 -.192E-01 0.121E-01
   0.834E+01 -.355E+01 -.426E+03   -.838E+01 0.378E+01 0.427E+03   0.236E-01 -.168E+00 -.194E+01   0.889E-03 -.949E-03 0.624E-03
   -.749E+01 0.617E+02 -.382E+03   0.819E+01 -.669E+02 0.385E+03   -.527E+00 0.591E+01 -.283E+01   -.528E-03 -.203E-03 0.149E-02
   0.506E+02 -.364E+02 -.384E+03   -.562E+02 0.401E+02 0.388E+03   0.549E+01 -.355E+01 -.290E+01   -.220E-03 -.705E-03 0.187E-02
   -.328E+02 -.137E+02 -.198E+04   0.459E+02 0.211E+02 0.197E+04   -.133E+02 -.836E+01 0.742E+01   -.439E-02 -.330E-02 0.897E-02
 -----------------------------------------------------------------------------------------------
   0.801E+01 0.655E+01 0.111E+02   -.195E-11 -.568E-13 0.296E-11   -.801E+01 -.655E+01 -.109E+02   -.410E-02 -.310E-02 -.191E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.003206      0.003601      1.623060
      2.37931      2.38862     17.81174        -0.047325      0.206454     -0.043818
      0.79509      0.79509      9.97546         0.001025      0.003252      0.133195
      2.38596      2.38385     14.75245        -0.001319      0.039770     -0.006859
      0.79504      0.79476     13.17619         0.002958      0.005687      0.000013
      2.38528      2.38528     11.56565         0.004890     -0.004139      0.089535
      0.79539      0.79294     16.40938         0.012065     -0.012918     -0.321942
      2.38528      2.38528      8.38528         0.007838      0.003951     -1.649846
      0.79509      3.97546      6.79509        -0.000669     -0.004654      1.635660
      2.37158      5.55404     17.86481        -0.064976     -0.115828      0.079513
      0.79509      3.97546      9.97546        -0.003587      0.001815      0.107749
      2.38823      5.56446     14.74179         0.032066     -0.006256      0.137519
      0.79395      3.97446     13.17164        -0.012608     -0.000919      0.004150
      2.38528      5.56565     11.56565        -0.004727      0.000407      0.046135
      0.78652      3.97192     16.40045         0.088191      0.072297     -0.172702
      2.38528      5.56565      8.38528        -0.007523     -0.001040     -1.650189
      0.79509      7.15583      6.79509        -0.004794      0.002071      1.636803
      2.38489      8.74938     17.82222        -0.007237     -0.113832     -0.030306
      0.79509      7.15583      9.97546        -0.002848     -0.003294      0.117163
      2.38571      8.74766     14.75357         0.017117     -0.056925      0.002568
      0.79462      7.15666     13.17173        -0.002902     -0.002036      0.001335
      2.38528      8.74602     11.56565         0.005806     -0.002393      0.081897
      0.79514      7.15626     16.40343         0.180813     -0.078438     -0.152541
      2.38528      8.74602      8.38528         0.002661     -0.001468     -1.650814
      3.97546      0.79509      6.79509        -0.005183      0.000052      1.644503
      5.56037      2.34941     17.80130        -0.068759     -0.094731      0.040580
      3.97546      0.79509      9.97546         0.003661      0.001630      0.103741
      5.56623      2.38636     14.75518        -0.008341      0.010882     -0.013683
      3.97552      0.79490     13.17425         0.010494     -0.002997      0.008545
      5.56565      2.38528     11.56565         0.002287     -0.011863      0.083997
      3.97279      0.79259     16.41250        -0.060028     -0.042736     -0.398121
      5.56565      2.38528      8.38528        -0.005573     -0.003856     -1.653239
      3.97546      3.97546      6.79509         0.003875     -0.000571      1.629745
      5.60626      5.60157     17.95689         0.104191      0.031250     -0.227701
      3.97546      3.97546      9.97546        -0.006868     -0.020612      0.110128
      5.56707      5.56531     14.75868        -0.012634      0.003944      0.049381
      3.97643      3.97371     13.16868         0.017616     -0.000787      0.006537
      5.56565      5.56565     11.56565         0.010757      0.003165      0.109677
      3.97776      3.96898     16.39266        -0.069936      0.129538     -0.049236
      5.56565      5.56565      8.38528        -0.000595      0.003077     -1.661407
      3.97546      7.15583      6.79509         0.007182      0.001369      1.629265
      5.57987      8.77083     17.80255         0.094614      0.001063      0.001915
      3.97546      7.15583      9.97546         0.002645      0.017665      0.112613
      5.56591      8.74624     14.75749         0.000205     -0.009634     -0.016025
      3.97530      7.15763     13.16945         0.016069      0.001571      0.014072
      5.56565      8.74602     11.56565         0.000593      0.004976      0.095031
      3.98561      7.14831     16.40131        -0.040577     -0.150989     -0.014800
      5.56565      8.74602      8.38528        -0.007478      0.005108     -1.651890
      7.15583      0.79509      6.79509         0.006294     -0.003010      1.628978
      8.74597      2.37268     17.82712         0.057919     -0.084444     -0.003111
      7.15583      0.79509      9.97546        -0.010191     -0.002114      0.124667
      8.74464      2.38370     14.75295        -0.012336      0.005391     -0.011898
      7.15591      0.79551     13.17516        -0.014155     -0.002554      0.010717
      8.74602      2.38528     11.56565        -0.006900     -0.001496      0.083262
      7.15651      0.79648     16.41131         0.031475      0.046951     -0.422984
      8.74602      2.38528      8.38528        -0.000183      0.009071     -1.653701
      7.15583      3.97546      6.79509         0.000984      0.001399      1.637715
      8.75119      5.56854     17.79036        -0.024496      0.043485     -0.026964
      7.15583      3.97546      9.97546         0.010872     -0.002802      0.116777
      8.74277      5.56554     14.75697         0.005662     -0.000919     -0.013651
      7.15558      3.97446     13.17207        -0.011175      0.006880      0.037055
      8.74602      5.56565     11.56565        -0.004841     -0.002186      0.095374
      7.14809      3.98208     16.41234        -0.060167      0.012350     -0.229741
      8.74602      5.56565      8.38528         0.001539     -0.000231     -1.652884
      7.15583      7.15583      6.79509        -0.001812     -0.002438      1.639605
      8.74306      8.76636     17.82076         0.007179      0.144376      0.000138
      7.15583      7.15583      9.97546         0.005959      0.003707      0.096952
      8.74606      8.74836     14.74970         0.017397      0.017030     -0.041568
      7.15613      7.15651     13.17029        -0.010448     -0.002305      0.014490
      8.74602      8.74602     11.56565        -0.000501      0.002339      0.083766
      7.16870      7.16855     16.39779         0.033351      0.069688     -0.287371
      8.74602      8.74602      8.38528        -0.002819     -0.009744     -1.655277
      2.38995      5.72214     19.64843        -0.011369      0.055888     -0.032840
      5.60281      4.64265     20.36504         0.170305      0.706834     -0.052041
      4.74365      6.07978     20.33498        -0.130215      0.179046      0.279999
      5.52461      5.57834     19.90837        -0.233669     -1.001877      0.263631
 -----------------------------------------------------------------------------------
    total drift:                                0.002714     -0.002709     -0.003129


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.0097950086 eV

  energy  without entropy=     -906.0783269445  energy(sigma->0) =     -906.03263899
 
 d Force = 0.1298197E+00[ 0.334E-01, 0.226E+00]  d Energy = 0.1313708E+00-0.155E-02
 d Force =-0.7504462E+03[-0.752E+03,-0.749E+03]  d Ewald  =-0.7504401E+03-0.607E-02


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.131371  1 .order   -0.129820   -0.226193   -0.033447
  (g-gl).g = 0.254E+00      g.g   = 0.266E+00  gl.gl    = 0.881E+00
 g(Force)  = 0.266E+00   g(Stress)= 0.000E+00 ortho     =-0.172E-02
 gamma     =   0.28804
 trial     =   0.85158
 opt step  =   0.99149  (harmonic =   0.99936) maximal distance =0.04980484
 next E    =  -906.012549   (d E  =  -0.13413)


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




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



 eigenvalue-minimisations  : 48024
 total energy-change (2. order) : 0.1178735E-01  (-0.9663266E-01)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8176561 magnetization 

  free energy =  -0.905997998237E+03  energy without entropy=  -0.906064924282E+03


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




----------------------------------------- Iteration    7(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49468
 total energy-change (2. order) :-0.1476498E-01  (-0.1632138E-01)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8166379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8553
  0.8553

  free energy =  -0.906012763218E+03  energy without entropy=  -0.906081093841E+03


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




----------------------------------------- Iteration    7(   3)  ---------------------------------------



 eigenvalue-minimisations  : 60216
 total energy-change (2. order) :-0.3269122E-02  (-0.1156096E-02)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8177357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  0.8794  0.2086

  free energy =  -0.906016032340E+03  energy without entropy=  -0.906076447260E+03


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




----------------------------------------- Iteration    7(   4)  ---------------------------------------



 eigenvalue-minimisations  : 61168
 total energy-change (2. order) : 0.2980736E-02  (-0.1088497E-02)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8150740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  1.2828  0.8098  0.0766

  free energy =  -0.906013051604E+03  energy without entropy=  -0.906081774986E+03


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




----------------------------------------- Iteration    7(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59400
 total energy-change (2. order) :-0.3016565E-03  (-0.5206421E-03)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8125319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8375
  2.0899  0.9026  0.2828  0.0746

  free energy =  -0.906013353261E+03  energy without entropy=  -0.906080346431E+03


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




----------------------------------------- Iteration    7(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58392
 total energy-change (2. order) : 0.4836771E-03  (-0.2929087E-03)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8142495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.1743  0.9098  0.4204  0.0745  0.2286

  free energy =  -0.906012869584E+03  energy without entropy=  -0.906079568858E+03


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




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



 eigenvalue-minimisations  : 57496
 total energy-change (2. order) : 0.2365259E-03  (-0.9708856E-04)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8132717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.2829  0.8209  0.8209  0.0745  0.3235  0.2252

  free energy =  -0.906012633058E+03  energy without entropy=  -0.906079727763E+03


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




----------------------------------------- Iteration    7(   8)  ---------------------------------------



 eigenvalue-minimisations  : 55384
 total energy-change (2. order) : 0.8424249E-05  (-0.1960209E-04)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8139459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1791  1.0901  1.0901  0.0745  0.3680  0.3118  0.2211

  free energy =  -0.906012624633E+03  energy without entropy=  -0.906079624148E+03


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




----------------------------------------- Iteration    7(   9)  ---------------------------------------



 eigenvalue-minimisations  : 44808
 total energy-change (2. order) : 0.1151004E-04  (-0.5276030E-05)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8141457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.1789  1.1766  1.1766  0.6201  0.0745  0.4125  0.2981  0.2200

  free energy =  -0.906012613123E+03  energy without entropy=  -0.906079696445E+03


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




----------------------------------------- Iteration    7(  10)  ---------------------------------------



 eigenvalue-minimisations  : 30280
 total energy-change (2. order) :-0.3470341E-05  (-0.1319464E-05)
 number of electron    1015.9998620 magnetization 
 augmentation part      306.8141457 magnetization 

  free energy =  -0.906012616594E+03  energy without entropy=  -0.906079705622E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1481       2 -67.9879       3 -68.2172       4 -68.2317       5 -68.1666
       6 -68.1895       7 -68.0212       8 -68.1083       9 -68.1472      10 -67.8924
      11 -68.2144      12 -68.2014      13 -68.1542      14 -68.1844      15 -67.9910
      16 -68.1063      17 -68.1462      18 -67.9964      19 -68.2132      20 -68.2303
      21 -68.1530      22 -68.1905      23 -68.0036      24 -68.1079      25 -68.1491
      26 -67.9260      27 -68.2175      28 -68.2300      29 -68.1552      30 -68.1923
      31 -68.0016      32 -68.1088      33 -68.1440      34 -68.2202      35 -68.2094
      36 -68.1917      37 -68.1584      38 -68.1857      39 -67.9931      40 -68.1064
      41 -68.1433      42 -67.9427      43 -68.2093      44 -68.2315      45 -68.1568
      46 -68.1915      47 -68.0012      48 -68.1088      49 -68.1487      50 -67.9750
      51 -68.2170      52 -68.2315      53 -68.1635      54 -68.1945      55 -67.9903
      56 -68.1085      57 -68.1456      58 -67.9958      59 -68.2128      60 -68.2299
      61 -68.1580      62 -68.1882      63 -68.0000      64 -68.1079      65 -68.1472
      66 -67.9726      67 -68.2151      68 -68.2338      69 -68.1592      70 -68.1942
      71 -67.9901      72 -68.1085      73 -31.2756      74 -35.7405      75 -35.8813
      76 -65.4991
 
 
 
 E-fermi :   3.8364     XC(G=0):  -8.0244     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2455      2.00000
      2     -70.2154      2.00000
      3     -70.1984      2.00000
      4     -70.1976      2.00000
      5     -70.1960      2.00000
      6     -70.1938      2.00000
      7     -70.1860      2.00000
      8     -70.1855      2.00000
      9     -70.1846      2.00000
     10     -70.1827      2.00000
     11     -70.1791      2.00000
     12     -70.1780      2.00000
     13     -70.1693      2.00000
     14     -70.1685      2.00000
     15     -70.1678      2.00000
     16     -70.1666      2.00000
     17     -70.1647      2.00000
     18     -70.1618      2.00000
     19     -70.1501      2.00000
     20     -70.1440      2.00000
     21     -70.1361      2.00000
     22     -70.1360      2.00000
     23     -70.1350      2.00000
     24     -70.1330      2.00000
     25     -70.1328      2.00000
     26     -70.1316      2.00000
     27     -70.1279      2.00000
     28     -70.1267      2.00000
     29     -70.1046      2.00000
     30     -70.0998      2.00000
     31     -70.0966      2.00000
     32     -70.0961      2.00000
     33     -70.0938      2.00000
     34     -70.0914      2.00000
     35     -70.0910      2.00000
     36     -70.0901      2.00000
     37     -70.0899      2.00000
     38     -70.0861      2.00000
     39     -70.0853      2.00000
     40     -70.0849      2.00000
     41     -70.0836      2.00000
     42     -70.0760      2.00000
     43     -70.0757      2.00000
     44     -70.0752      2.00000
     45     -70.0736      2.00000
     46     -70.0562      2.00000
     47     -70.0428      2.00000
     48     -70.0424      2.00000
     49     -70.0423      2.00000
     50     -70.0419      2.00000
     51     -70.0342      2.00000
     52     -70.0338      2.00000
     53     -70.0334      2.00000
     54     -70.0331      2.00000
     55     -70.0156      2.00000
     56     -70.0046      2.00000
     57     -69.9852      2.00000
     58     -69.9766      2.00000
     59     -69.9751      2.00000
     60     -69.9701      2.00000
     61     -69.9535      2.00000
     62     -69.9513      2.00000
     63     -69.9484      2.00000
     64     -69.9419      2.00000
     65     -69.9078      2.00000
     66     -69.9025      2.00000
     67     -69.8965      2.00000
     68     -69.8913      2.00000
     69     -69.8780      2.00000
     70     -69.8600      2.00000
     71     -69.8382      2.00000
     72     -69.8190      2.00000
     73     -34.9521      2.00000
     74     -34.9510      2.00000
     75     -34.9459      2.00000
     76     -34.9424      2.00000
     77     -34.9213      2.00000
     78     -34.9203      2.00000
     79     -34.9192      2.00000
     80     -34.9184      2.00000
     81     -34.9147      2.00000
     82     -34.9144      2.00000
     83     -34.9132      2.00000
     84     -34.9123      2.00000
     85     -34.8404      2.00000
     86     -34.8385      2.00000
     87     -34.8359      2.00000
     88     -34.8258      2.00000
     89     -34.7995      2.00000
     90     -34.7982      2.00000
     91     -34.7959      2.00000
     92     -34.7951      2.00000
     93     -34.7941      2.00000
     94     -34.7913      2.00000
     95     -34.7897      2.00000
     96     -34.7866      2.00000
     97     -34.7863      2.00000
     98     -34.7843      2.00000
     99     -34.7841      2.00000
    100     -34.7831      2.00000
    101     -34.7717      2.00000
    102     -34.7643      2.00000
    103     -34.7633      2.00000
    104     -34.7611      2.00000
    105     -34.7501      2.00000
    106     -34.7497      2.00000
    107     -34.7494      2.00000
    108     -34.7489      2.00000
    109     -34.7434      2.00000
    110     -34.7359      2.00000
    111     -34.7279      2.00000
    112     -34.7242      2.00000
    113     -34.6980      2.00000
    114     -34.6754      2.00000
    115     -34.6637      2.00000
    116     -34.6636      2.00000
    117     -34.6555      2.00000
    118     -34.6477      2.00000
    119     -34.6471      2.00000
    120     -34.6465      2.00000
    121     -34.6374      2.00000
    122     -34.6306      2.00000
    123     -34.6291      2.00000
    124     -34.6276      2.00000
    125     -34.6224      2.00000
    126     -34.6222      2.00000
    127     -34.6128      2.00000
    128     -34.6074      2.00000
    129     -34.5657      2.00000
    130     -34.5489      2.00000
    131     -34.5449      2.00000
    132     -34.5438      2.00000
    133     -34.5395      2.00000
    134     -34.5351      2.00000
    135     -34.5348      2.00000
    136     -34.5114      2.00000
    137     -34.5041      2.00000
    138     -34.4988      2.00000
    139     -34.4964      2.00000
    140     -34.4938      2.00000
    141     -34.4591      2.00000
    142     -34.4570      2.00000
    143     -34.4545      2.00000
    144     -34.4501      2.00000
    145     -34.4486      2.00000
    146     -34.4471      2.00000
    147     -34.4460      2.00000
    148     -34.4454      2.00000
    149     -34.4448      2.00000
    150     -34.4437      2.00000
    151     -34.4432      2.00000
    152     -34.4423      2.00000
    153     -34.4406      2.00000
    154     -34.4265      2.00000
    155     -34.4233      2.00000
    156     -34.4116      2.00000
    157     -34.4092      2.00000
    158     -34.4066      2.00000
    159     -34.4048      2.00000
    160     -34.4022      2.00000
    161     -34.3988      2.00000
    162     -34.3954      2.00000
    163     -34.3934      2.00000
    164     -34.3790      2.00000
    165     -34.3780      2.00000
    166     -34.3762      2.00000
    167     -34.3759      2.00000
    168     -34.3252      2.00000
    169     -34.3248      2.00000
    170     -34.3244      2.00000
    171     -34.3230      2.00000
    172     -34.2870      2.00000
    173     -34.2788      2.00000
    174     -34.2771      2.00000
    175     -34.2756      2.00000
    176     -34.2736      2.00000
    177     -34.2714      2.00000
    178     -34.2697      2.00000
    179     -34.2578      2.00000
    180     -34.2539      2.00000
    181     -34.2469      2.00000
    182     -34.2427      2.00000
    183     -34.2288      2.00000
    184     -34.2263      2.00000
    185     -34.2246      2.00000
    186     -34.2230      2.00000
    187     -34.2217      2.00000
    188     -34.2119      2.00000
    189     -34.2116      2.00000
    190     -34.2095      2.00000
    191     -34.2081      2.00000
    192     -34.2052      2.00000
    193     -34.2026      2.00000
    194     -34.1987      2.00000
    195     -34.1924      2.00000
    196     -34.1891      2.00000
    197     -34.1684      2.00000
    198     -34.1459      2.00000
    199     -34.1453      2.00000
    200     -34.1444      2.00000
    201     -34.1436      2.00000
    202     -34.1430      2.00000
    203     -34.1426      2.00000
    204     -34.1401      2.00000
    205     -34.1376      2.00000
    206     -34.1263      2.00000
    207     -34.1118      2.00000
    208     -34.1099      2.00000
    209     -34.0982      2.00000
    210     -34.0974      2.00000
    211     -34.0961      2.00000
    212     -34.0938      2.00000
    213     -34.0736      2.00000
    214     -34.0726      2.00000
    215     -34.0710      2.00000
    216     -34.0695      2.00000
    217     -34.0555      2.00000
    218     -34.0520      2.00000
    219     -34.0498      2.00000
    220     -34.0436      2.00000
    221     -34.0407      2.00000
    222     -34.0398      2.00000
    223     -34.0381      2.00000
    224     -34.0335      2.00000
    225     -34.0139      2.00000
    226     -34.0114      2.00000
    227     -34.0102      2.00000
    228     -34.0058      2.00000
    229     -34.0046      2.00000
    230     -34.0043      2.00000
    231     -34.0039      2.00000
    232     -34.0035      2.00000
    233     -33.9981      2.00000
    234     -33.9978      2.00000
    235     -33.9974      2.00000
    236     -33.9971      2.00000
    237     -33.9968      2.00000
    238     -33.9814      2.00000
    239     -33.9785      2.00000
    240     -33.9727      2.00000
    241     -33.9705      2.00000
    242     -33.9685      2.00000
    243     -33.9645      2.00000
    244     -33.9598      2.00000
    245     -33.9516      2.00000
    246     -33.9513      2.00000
    247     -33.9513      2.00000
    248     -33.9510      2.00000
    249     -33.9487      2.00000
    250     -33.9465      2.00000
    251     -33.9344      2.00000
    252     -33.9251      2.00000
    253     -33.9165      2.00000
    254     -33.8966      2.00000
    255     -33.8960      2.00000
    256     -33.8948      2.00000
    257     -33.8933      2.00000
    258     -33.8724      2.00000
    259     -33.8721      2.00000
    260     -33.8718      2.00000
    261     -33.8714      2.00000
    262     -33.8701      2.00000
    263     -33.8640      2.00000
    264     -33.8519      2.00000
    265     -33.8478      2.00000
    266     -33.8461      2.00000
    267     -33.8448      2.00000
    268     -33.8447      2.00000
    269     -33.8410      2.00000
    270     -33.8354      2.00000
    271     -33.8273      2.00000
    272     -33.8200      2.00000
    273     -33.8172      2.00000
    274     -33.8049      2.00000
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 k-point    12 :       0.4000    0.4000    0.0000
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 k-point    37 :      -0.4000   -0.4000    0.3333
  band No.  band energies     occupation 
      1     -70.2285      2.00000
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    570       5.6956     -0.00000
    571       5.7056     -0.00000
    572       5.7191     -0.00000
    573       5.7427     -0.00000
    574       5.7646     -0.00000
    575       5.7868     -0.00000
    576       5.7993     -0.00000
    577       5.8489     -0.00000
    578       5.8576     -0.00000
    579       5.8649     -0.00000
    580       5.8801     -0.00000
    581       5.8948     -0.00000
    582       5.9522     -0.00000
    583       5.9594     -0.00000
    584       6.0045     -0.00000
    585       6.0553     -0.00000
    586       6.0642     -0.00000
    587       6.0922     -0.00000
    588       6.1451     -0.00000
    589       6.1529     -0.00000
    590       6.1660     -0.00000
    591       6.1787     -0.00000
    592       6.1878     -0.00000
    593       6.2311     -0.00000
    594       6.2448     -0.00000
    595       6.2549     -0.00000
    596       6.2595     -0.00000
    597       6.2653     -0.00000
    598       6.3134     -0.00000
    599       6.3174     -0.00000
    600       6.3273     -0.00000
    601       6.3462     -0.00000
    602       6.3937     -0.00000
    603       6.3963     -0.00000
    604       6.4205     -0.00000
    605       6.4362     -0.00000
    606       6.5012     -0.00000
    607       6.5103     -0.00000
    608       6.5243     -0.00000
    609       6.5788     -0.00000
    610       6.5868     -0.00000
    611       6.5921     -0.00000
    612       6.5942     -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
-28.638  13.165   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.165   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.324  -0.000   0.000   9.146   0.000  -0.000
  0.063   0.007  -0.000 -28.435  -0.000   0.000   9.217  -0.000
  0.000  -0.000   0.000  -0.000 -28.325  -0.000  -0.000   9.146
 -0.000  -0.000   9.146   0.000  -0.000   5.409  -0.000   0.000
 -0.026  -0.020   0.000   9.217  -0.000  -0.000   5.392   0.000
 -0.000  -0.000  -0.000  -0.000   9.146   0.000   0.000   5.409
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000   0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000  -0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   4.197   0.001  -0.001   0.000  -0.000  -1.941  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.018   0.000  -0.000   0.000  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000  -0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.017   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456301.12033456298.53834************   -34.75586   -27.75244   -49.90768
  Hartree489486.76100489457.24100************    -9.00728   -11.82044   -19.41742
  E(xc)   -4793.54294 -4793.41313 -4799.30398    -0.15482    -0.05139    -0.13640
  Local  ************************990964.34135    37.09912    36.07496    64.21431
  n-local  -100.49599  -100.42716  -139.92598     0.16431    -0.24265    -0.86641
  augment  4735.60860  4735.67166  4719.86831    -0.21491     0.31367     0.17193
  Kinetic 12691.48636 12682.79908 12680.36980     7.69240     3.81758     5.15362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.2055008    -50.9974127    -32.4311650      0.8229714      0.3392931     -0.7880515
  in kB      -35.7428858    -36.3066729    -23.0887733      0.5858994      0.2415535     -0.5610388
  external PRESSURE =     -31.7127773 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.938E-02 -.321E-02 0.575E+04   -.198E-01 0.575E-02 -.574E+04   -.487E-02 -.749E-03 -.636E+01   0.187E-01 0.176E-02 0.656E-02
   0.149E+02 0.183E+02 -.574E+04   -.148E+02 -.181E+02 0.574E+04   -.165E+00 0.860E-01 0.661E+01   -.776E-02 -.149E-01 -.143E-01
   -.562E-01 -.737E-01 0.257E+04   0.526E-01 0.765E-01 -.257E+04   -.103E-02 0.220E-03 -.526E+00   0.570E-02 0.396E-03 0.145E-02
   0.350E+01 -.131E+01 -.245E+04   -.344E+01 0.143E+01 0.245E+04   -.565E-01 -.698E-01 0.749E+00   -.348E-02 -.839E-02 -.123E-01
   -.145E+01 -.912E+00 -.794E+03   0.145E+01 0.917E+00 0.794E+03   -.400E-02 -.103E-02 -.858E-01   -.137E-02 -.204E-02 0.102E-02
   0.101E+01 0.123E+01 0.893E+03   -.988E+00 -.122E+01 -.893E+03   -.160E-01 -.194E-01 0.383E-01   -.356E-03 0.224E-02 -.119E-01
   -.435E+01 -.551E+00 -.422E+04   0.438E+01 0.531E+00 0.422E+04   -.117E-02 0.199E-01 -.166E+01   -.124E-01 -.135E-01 -.998E-03
   0.119E+00 0.114E+00 0.427E+04   -.107E+00 -.129E+00 -.428E+04   -.385E-02 -.678E-02 0.122E+01   0.244E-03 0.248E-01 -.398E-02
   0.122E-01 0.951E-01 0.575E+04   -.299E-01 -.118E+00 -.574E+04   -.142E-02 -.468E-02 -.635E+01   0.182E-01 0.224E-01 0.346E-02
   0.381E+02 0.331E+01 -.565E+04   -.387E+02 -.297E+01 0.565E+04   0.510E+00 -.483E+00 0.624E+00   -.307E-02 0.118E-01 0.151E-01
   0.757E-01 0.128E+00 0.257E+04   -.839E-01 -.141E+00 -.257E+04   -.960E-03 0.839E-02 -.513E+00   0.554E-02 0.670E-02 -.139E-01
   0.131E+01 -.182E+01 -.245E+04   -.113E+01 0.182E+01 0.245E+04   -.142E+00 -.113E-01 0.250E+00   -.289E-02 0.452E-02 -.173E-01
   0.211E+00 -.741E+00 -.793E+03   -.208E+00 0.778E+00 0.793E+03   -.143E-01 -.330E-01 -.172E+00   -.616E-03 -.252E-02 -.911E-02
   0.607E+00 -.314E-01 0.893E+03   -.619E+00 0.443E-01 -.893E+03   0.732E-02 -.123E-01 -.374E-01   -.901E-03 0.201E-03 -.187E-01
   -.993E+01 0.256E+01 -.420E+04   0.104E+02 -.218E+01 0.420E+04   -.335E+00 -.269E+00 -.153E+01   -.471E-02 -.135E-01 -.193E-01
   0.932E-01 0.446E-02 0.427E+04   -.932E-01 -.407E-03 -.428E+04   -.729E-02 -.309E-02 0.124E+01   -.145E-03 -.186E-02 -.241E-01
   -.471E-02 -.912E-01 0.575E+04   -.220E-01 0.112E+00 -.574E+04   0.339E-02 0.535E-02 -.635E+01   0.181E-01 -.242E-01 0.361E-02
   0.156E+02 -.146E+02 -.574E+04   -.156E+02 0.148E+02 0.574E+04   -.465E-01 -.344E+00 0.707E+01   -.789E-02 0.430E-02 -.119E-01
   -.520E-01 -.597E-01 0.257E+04   0.469E-01 0.711E-01 -.257E+04   -.318E-02 -.766E-02 -.514E+00   0.545E-02 -.709E-02 -.125E-01
   0.448E+00 0.477E+01 -.246E+04   -.415E+00 -.491E+01 0.246E+04   -.121E-01 0.662E-01 0.778E+00   -.362E-02 0.416E-02 -.438E-02
   -.130E+01 0.146E+01 -.793E+03   0.132E+01 -.150E+01 0.793E+03   -.280E-01 0.285E-01 -.166E+00   -.554E-03 0.462E-02 -.583E-02
   0.594E+00 -.114E+01 0.893E+03   -.572E+00 0.112E+01 -.893E+03   -.160E-01 0.163E-01 0.402E-01   -.421E-03 -.244E-02 -.102E-01
   -.160E+02 -.484E+01 -.421E+04   0.165E+02 0.444E+01 0.421E+04   -.318E+00 0.275E+00 -.153E+01   -.280E-02 0.258E-01 -.942E-02
   0.842E-01 -.115E+00 0.427E+04   -.788E-01 0.129E+00 -.428E+04   -.308E-02 0.831E-02 0.122E+01   0.277E-03 -.229E-01 -.234E-02
   0.930E-01 0.188E-02 0.575E+04   -.851E-01 -.105E-02 -.574E+04   0.531E-02 -.248E-02 -.633E+01   -.182E-01 0.170E-02 0.654E-02
   0.777E+00 0.143E+02 -.572E+04   -.765E+00 -.150E+02 0.571E+04   -.936E-01 0.609E+00 0.659E+01   0.892E-02 -.252E-01 -.132E-01
   0.134E+00 0.409E-01 0.257E+04   -.138E+00 -.424E-01 -.257E+04   0.132E-01 0.255E-02 -.505E+00   -.563E-02 0.434E-03 0.872E-03
   -.609E+00 -.179E+01 -.245E+04   0.616E+00 0.196E+01 0.245E+04   -.217E-01 -.149E+00 0.760E+00   0.407E-02 -.109E-01 -.118E-01
   0.189E+00 0.609E+00 -.792E+03   -.173E+00 -.606E+00 0.792E+03   -.290E-02 -.403E-02 -.160E+00   -.531E-03 -.185E-02 -.188E-02
   -.518E+00 0.111E+01 0.894E+03   0.519E+00 -.112E+01 -.894E+03   0.434E-02 -.585E-02 0.412E-01   -.229E-02 0.163E-02 -.782E-02
   0.201E+02 0.286E+01 -.421E+04   -.202E+02 -.293E+01 0.421E+04   0.729E-01 0.381E-01 -.161E+01   0.168E-02 -.131E-01 -.837E-02
   -.249E-01 0.940E-01 0.427E+04   0.392E-01 -.109E+00 -.428E+04   -.700E-03 -.139E-01 0.123E+01   -.193E-01 0.249E-01 0.123E-01
   0.110E+00 0.962E-01 0.575E+04   -.869E-01 -.122E+00 -.574E+04   -.115E-02 0.343E-02 -.637E+01   -.182E-01 0.221E-01 0.330E-02
   -.414E+01 0.111E+02 -.547E+04   0.405E+01 -.110E+02 0.547E+04   0.178E+00 -.288E-01 0.186E+01   -.380E-03 0.119E-01 0.410E-02
   0.667E-01 0.263E-01 0.257E+04   -.701E-01 -.499E-01 -.257E+04   0.224E-02 -.396E-02 -.536E+00   -.585E-02 0.627E-02 -.145E-01
   0.417E+01 0.748E+00 -.246E+04   -.424E+01 -.769E+00 0.246E+04   0.507E-01 0.216E-01 -.157E+00   -.350E-03 0.366E-02 -.187E-01
   -.654E+00 -.205E+01 -.789E+03   0.665E+00 0.205E+01 0.789E+03   0.951E-02 0.900E-02 -.110E+00   -.191E-02 -.352E-02 -.121E-01
   -.257E+00 -.665E-01 0.892E+03   0.262E+00 0.744E-01 -.892E+03   0.915E-02 -.479E-02 -.297E-01   -.242E-02 0.161E-03 -.159E-01
   0.194E+01 -.192E+02 -.419E+04   -.214E+01 0.199E+02 0.419E+04   0.120E+00 -.548E+00 -.138E+01   -.409E-02 -.108E-01 -.227E-01
   -.239E-01 0.129E-01 0.427E+04   0.375E-01 -.843E-02 -.428E+04   0.501E-02 0.293E-03 0.125E+01   -.187E-01 -.169E-02 -.810E-02
   0.119E+00 -.964E-01 0.575E+04   -.878E-01 0.124E+00 -.574E+04   -.585E-02 -.178E-02 -.637E+01   -.180E-01 -.238E-01 0.344E-02
   0.953E+01 -.287E+02 -.572E+04   -.948E+01 0.292E+02 0.571E+04   0.368E-01 -.450E+00 0.657E+01   0.942E-02 0.135E-01 -.132E-01
   0.690E-01 -.762E-01 0.257E+04   -.613E-01 0.944E-01 -.257E+04   0.940E-03 0.636E-02 -.535E+00   -.583E-02 -.671E-02 -.132E-01
   0.540E+01 0.121E+01 -.244E+04   -.546E+01 -.135E+01 0.244E+04   0.626E-01 0.126E+00 0.734E+00   0.317E-02 0.697E-02 -.472E-02
   -.801E+00 0.122E+01 -.792E+03   0.806E+00 -.122E+01 0.792E+03   0.161E-01 -.541E-02 -.114E+00   -.228E-02 0.549E-02 -.862E-02
   0.765E-01 -.104E+01 0.893E+03   -.797E-01 0.103E+01 -.893E+03   0.598E-02 0.107E-01 0.363E-01   -.225E-02 -.180E-02 -.635E-02
   0.189E+02 0.876E+01 -.419E+04   -.188E+02 -.964E+01 0.419E+04   -.691E-01 0.701E+00 -.150E+01   -.484E-02 0.224E-01 -.129E-01
   0.685E-02 -.102E+00 0.427E+04   0.510E-03 0.117E+00 -.428E+04   0.423E-02 0.133E-01 0.122E+01   -.192E-01 -.232E-01 0.138E-01
   -.992E-01 -.122E-01 0.575E+04   0.105E+00 0.688E-02 -.574E+04   0.108E-02 0.807E-03 -.635E+01   -.455E-03 0.156E-02 0.876E-02
   -.155E+02 0.270E+01 -.576E+04   0.154E+02 -.288E+01 0.575E+04   0.973E-01 0.126E+00 0.652E+01   -.183E-02 -.276E-01 -.114E-01
   -.872E-01 -.887E-01 0.257E+04   0.854E-01 0.895E-01 -.257E+04   -.855E-02 -.366E-02 -.503E+00   -.788E-04 0.382E-03 0.126E-01
   -.167E+01 -.248E+01 -.245E+04   0.165E+01 0.254E+01 0.245E+04   0.932E-02 -.369E-01 0.828E+00   -.386E-03 -.116E-01 -.725E-02
   0.121E+01 -.726E+00 -.791E+03   -.122E+01 0.739E+00 0.791E+03   -.311E-02 -.111E-01 -.147E+00   0.194E-02 -.157E-02 0.320E-02
   -.456E+00 0.701E+00 0.894E+03   0.435E+00 -.692E+00 -.894E+03   0.121E-01 -.134E-01 0.500E-01   0.264E-02 0.204E-02 -.669E-02
   -.164E+02 -.841E+01 -.420E+04   0.165E+02 0.849E+01 0.421E+04   -.600E-01 -.157E-01 -.168E+01   0.103E-01 -.116E-01 0.101E-02
   -.871E-01 0.793E-01 0.427E+04   0.678E-01 -.900E-01 -.428E+04   0.339E-03 -.538E-02 0.123E+01   0.191E-01 0.253E-01 0.125E-01
   -.117E+00 0.103E+00 0.575E+04   0.117E+00 -.120E+00 -.574E+04   0.126E-02 -.453E-02 -.636E+01   -.680E-04 0.227E-01 0.566E-02
   -.409E+02 0.194E+01 -.571E+04   0.412E+02 -.201E+01 0.570E+04   -.264E+00 0.104E+00 0.703E+01   0.423E-02 0.110E-01 -.153E-01
   -.154E+00 0.508E-01 0.257E+04   0.160E+00 -.625E-01 -.257E+04   0.460E-02 0.268E-02 -.528E+00   0.319E-03 0.646E-02 -.343E-02
   -.538E+01 0.305E+01 -.244E+04   0.530E+01 -.308E+01 0.244E+04   0.893E-01 0.202E-01 0.721E+00   0.316E-02 0.395E-02 -.157E-01
   0.224E-01 -.167E+01 -.792E+03   -.541E-01 0.169E+01 0.792E+03   0.170E-01 -.845E-02 -.112E+00   0.253E-02 -.444E-02 -.821E-02
   -.260E+00 0.542E+00 0.893E+03   0.269E+00 -.545E+00 -.893E+03   -.174E-01 0.116E-02 0.206E-01   0.338E-02 0.265E-03 -.142E-01
   0.149E+01 0.109E+02 -.420E+04   -.193E+01 -.105E+02 0.420E+04   0.383E+00 -.365E+00 -.152E+01   0.752E-02 -.179E-01 -.181E-01
   -.773E-01 0.376E-01 0.427E+04   0.555E-01 -.389E-01 -.428E+04   0.420E-02 0.286E-02 0.122E+01   0.188E-01 -.172E-02 -.775E-02
   -.112E+00 -.970E-01 0.575E+04   0.110E+00 0.113E+00 -.574E+04   0.813E-03 0.560E-02 -.635E+01   -.125E-03 -.243E-01 0.581E-02
   -.255E+02 -.406E+01 -.576E+04   0.254E+02 0.426E+01 0.575E+04   0.116E+00 -.740E-01 0.649E+01   -.625E-03 0.171E-01 -.112E-01
   -.151E-01 0.428E-01 0.257E+04   0.194E-01 -.278E-01 -.257E+04   0.155E-02 -.477E-02 -.528E+00   0.384E-03 -.683E-02 -.224E-02
   -.722E+01 -.149E+01 -.245E+04   0.726E+01 0.146E+01 0.245E+04   -.160E-01 0.369E-01 0.839E+00   0.994E-04 0.722E-02 -.514E-03
   0.204E+01 0.251E+01 -.787E+03   -.207E+01 -.253E+01 0.788E+03   0.127E-01 0.126E-01 -.108E+00   0.262E-02 0.600E-02 -.569E-02
   -.632E+00 -.120E+01 0.895E+03   0.621E+00 0.120E+01 -.895E+03   0.835E-02 0.136E-01 0.420E-01   0.271E-02 -.231E-02 -.507E-02
   0.936E+00 0.145E+01 -.418E+04   -.116E+01 -.164E+01 0.418E+04   0.238E+00 0.226E+00 -.148E+01   0.962E-02 0.318E-01 -.105E-01
   -.991E-01 -.119E+00 0.427E+04   0.782E-01 0.129E+00 -.428E+04   -.764E-03 0.429E-02 0.123E+01   0.189E-01 -.235E-01 0.141E-01
   0.838E+01 -.366E+01 -.426E+03   -.841E+01 0.389E+01 0.428E+03   0.236E-01 -.173E+00 -.197E+01   0.903E-04 0.630E-03 0.140E-02
   -.799E+01 0.614E+02 -.382E+03   0.871E+01 -.664E+02 0.385E+03   -.576E+00 0.584E+01 -.283E+01   -.318E-03 0.339E-03 0.242E-02
   0.504E+02 -.368E+02 -.385E+03   -.562E+02 0.406E+02 0.388E+03   0.554E+01 -.362E+01 -.298E+01   -.179E-03 0.414E-03 0.201E-02
   -.321E+02 -.128E+02 -.198E+04   0.451E+02 0.199E+02 0.197E+04   -.131E+02 -.822E+01 0.766E+01   -.536E-02 0.448E-02 0.144E-01
 -----------------------------------------------------------------------------------------------
   0.773E+01 0.658E+01 0.113E+02   -.313E-12 -.718E-12 0.864E-11   -.772E+01 -.659E+01 -.109E+02   -.479E-02 0.708E-02 -.380E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.003440      0.003607      1.623427
      2.37886      2.38910     17.80742        -0.046384      0.228958      0.003622
      0.79509      0.79509      9.97546         0.001062      0.003453      0.144578
      2.38599      2.38366     14.75320        -0.002123      0.047414     -0.022361
      0.79506      0.79475     13.17873         0.003317      0.001964     -0.046797
      2.38528      2.38528     11.56565         0.004665     -0.004637      0.105638
      0.79552      0.79282     16.40886         0.012657     -0.013597     -0.337572
      2.38528      2.38528      8.38528         0.007990      0.003737     -1.650720
      0.79509      3.97546      6.79509        -0.000949     -0.004763      1.635826
      2.37168      5.55378     17.87184        -0.083239     -0.135054     -0.087353
      0.79509      3.97546      9.97546        -0.003648      0.001773      0.118095
      2.38852      5.56443     14.74212         0.031295     -0.006532      0.149923
      0.79386      3.97441     13.17379        -0.011758      0.000920     -0.033063
      2.38528      5.56565     11.56565        -0.005295      0.000750      0.061767
      0.78601      3.97133     16.39939         0.109643      0.094219     -0.157446
      2.38528      5.56565      8.38528        -0.007497     -0.000848     -1.651746
      0.79509      7.15583      6.79509        -0.005230      0.001925      1.637082
      2.38488      8.74941     17.81853        -0.006538     -0.125665      0.008398
      0.79509      7.15583      9.97546        -0.002809     -0.003330      0.128019
      2.38581      8.74774     14.75446         0.018066     -0.066238     -0.012683
      0.79458      7.15670     13.17392        -0.001358     -0.004117     -0.037242
      2.38528      8.74602     11.56565         0.005528     -0.002147      0.098097
      0.79552      7.15663     16.40237         0.198774     -0.098838     -0.129246
      2.38528      8.74602      8.38528         0.002684     -0.000987     -1.651879
      3.97546      0.79509      6.79509        -0.005008      0.000097      1.645063
      5.55994      2.34764     17.79685        -0.072128     -0.083321      0.101180
      3.97546      0.79509      9.97546         0.003696      0.001598      0.113899
      5.56630      2.38640     14.75619        -0.010439      0.011389     -0.033666
      3.97553      0.79488     13.17660         0.012059     -0.003089     -0.047678
      5.56565      2.38528     11.56565         0.002353     -0.012776      0.100172
      3.97220      0.79226     16.41179        -0.057751     -0.043216     -0.417506
      5.56565      2.38528      8.38528        -0.005658     -0.003894     -1.654767
      3.97546      3.97546      6.79509         0.003894     -0.000709      1.629874
      5.60815      5.60245     17.95495         0.089097      0.020853     -0.195280
      3.97546      3.97546      9.97546        -0.006937     -0.021201      0.119881
      5.56727      5.56534     14.76030        -0.017586      0.004266      0.024035
      3.97649      3.97358     13.17057         0.018753      0.002085     -0.024974
      5.56565      5.56565     11.56565         0.011306      0.003354      0.127752
      3.97812      3.96897     16.39236        -0.086308      0.147856     -0.032836
      5.56565      5.56565      8.38528        -0.000103      0.003139     -1.662135
      3.97546      7.15583      6.79509         0.007269      0.001629      1.629339
      5.58096      8.77160     17.79798         0.090137     -0.006735      0.062326
      3.97546      7.15583      9.97546         0.002793      0.017902      0.122836
      5.56590      8.74617     14.75863         0.000652     -0.009661     -0.038790
      3.97529      7.15779     13.17148         0.019011     -0.001737     -0.019080
      5.56565      8.74602     11.56565         0.000542      0.006034      0.111632
      3.98650      7.14759     16.40146        -0.062174     -0.161814     -0.002244
      5.56565      8.74602      8.38528        -0.007604      0.005121     -1.653307
      7.15583      0.79509      6.79509         0.006301     -0.002933      1.629154
      8.74609      2.37171     17.82379         0.064019     -0.081840      0.034829
      7.15583      0.79509      9.97546        -0.010465     -0.002424      0.136012
      8.74443      2.38353     14.75381        -0.011059      0.008956     -0.028431
      7.15590      0.79556     13.17758        -0.015350      0.000072     -0.044547
      8.74602      2.38528     11.56565        -0.006536     -0.002055      0.099425
      7.15680      0.79686     16.41050         0.030481      0.046505     -0.448358
      8.74602      2.38528      8.38528         0.000095      0.009221     -1.655426
      7.15583      3.97546      6.79509         0.001257      0.001097      1.638083
      8.75055      5.56887     17.78488        -0.014751      0.042673      0.042756
      7.15583      3.97546      9.97546         0.011128     -0.002485      0.126949
      8.74240      5.56557     14.75793         0.012684     -0.001574     -0.033336
      7.15558      3.97439     13.17428        -0.012172      0.011818      0.003189
      8.74602      5.56565     11.56565        -0.004790     -0.002446      0.111303
      7.14727      3.98274     16.41308        -0.055616      0.001793     -0.256629
      8.74602      5.56565      8.38528         0.001284     -0.000123     -1.653780
      7.15583      7.15583      6.79509        -0.001702     -0.002194      1.640100
      8.74282      8.76786     17.81727         0.011227      0.142458      0.039889
      7.15583      7.15583      9.97546         0.006219      0.003465      0.106294
      8.74610      8.74854     14.75027         0.019131      0.016852     -0.057183
      7.15615      7.15657     13.17229        -0.012303     -0.003546     -0.018159
      8.74602      8.74602     11.56565        -0.000031      0.002943      0.099612
      7.16932      7.16921     16.39757         0.026845      0.068053     -0.308698
      8.74602      8.74602      8.38528        -0.002843     -0.009759     -1.656959
      2.38967      5.72233     19.64482        -0.008143      0.066231      0.068692
      5.60525      4.64205     20.36856         0.145837      0.809032     -0.112755
      4.74546      6.07980     20.33626        -0.258740      0.257229      0.352111
      5.51833      5.57757     19.90613        -0.074165     -1.176153      0.243774
 -----------------------------------------------------------------------------------
    total drift:                                0.000072     -0.004201     -0.015265


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.0126165938 eV

  energy  without entropy=     -906.0797056222  energy(sigma->0) =     -906.03497960
 
 d Force = 0.2717722E-02[-0.596E-04, 0.550E-02]  d Energy = 0.2821585E-02-0.104E-03
 d Force =-0.1236178E+03[-0.124E+03,-0.124E+03]  d Ewald  =-0.1236178E+03-0.247E-04


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




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




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




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



 eigenvalue-minimisations  : 47560
 total energy-change (2. order) : 0.2945934E+00  (-0.3117884E+01)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8245430 magnetization 

  free energy =  -0.905718019696E+03  energy without entropy=  -0.905784587172E+03


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




----------------------------------------- Iteration    8(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49440
 total energy-change (2. order) :-0.4456884E+00  (-0.3876440E+00)
 number of electron    1015.9998668 magnetization 
 augmentation part      306.8294159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3721
  0.3721

  free energy =  -0.906163708076E+03  energy without entropy=  -0.906180926481E+03


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




----------------------------------------- Iteration    8(   3)  ---------------------------------------



 eigenvalue-minimisations  : 60552
 total energy-change (2. order) : 0.5754036E-01  (-0.9860776E-01)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8177661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  0.7439  0.0845

  free energy =  -0.906106167712E+03  energy without entropy=  -0.906192831247E+03


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




----------------------------------------- Iteration    8(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63164
 total energy-change (2. order) : 0.6845086E-01  (-0.2928226E-01)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8406122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5282
  0.7545  0.7545  0.0756

  free energy =  -0.906037716852E+03  energy without entropy=  -0.906094952323E+03


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




----------------------------------------- Iteration    8(   5)  ---------------------------------------



 eigenvalue-minimisations  : 60220
 total energy-change (2. order) : 0.1038315E-01  (-0.8275080E-02)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8196448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  1.5510  1.0112  0.0756  0.2400

  free energy =  -0.906027333697E+03  energy without entropy=  -0.906092933121E+03


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




----------------------------------------- Iteration    8(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59104
 total energy-change (2. order) : 0.3569598E-03  (-0.5416162E-02)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8222276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  1.7061  1.0441  0.0757  0.3805  0.2254

  free energy =  -0.906026976738E+03  energy without entropy=  -0.906089211860E+03


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




----------------------------------------- Iteration    8(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58568
 total energy-change (2. order) : 0.6976207E-02  (-0.2576060E-02)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8208141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  1.8341  0.9827  0.7721  0.0757  0.2260  0.3176

  free energy =  -0.906020000530E+03  energy without entropy=  -0.906084554242E+03


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




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



 eigenvalue-minimisations  : 58472
 total energy-change (2. order) : 0.1061272E-03  (-0.4812587E-03)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8230383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  1.9898  1.0396  1.0396  0.0757  0.3755  0.2219  0.3120

  free energy =  -0.906019894403E+03  energy without entropy=  -0.906084410760E+03


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




----------------------------------------- Iteration    8(   9)  ---------------------------------------



 eigenvalue-minimisations  : 57584
 total energy-change (2. order) : 0.1521660E-03  (-0.1169303E-03)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8238589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  2.0472  1.2361  1.2361  0.0757  0.4811  0.4811  0.2232  0.3047

  free energy =  -0.906019742237E+03  energy without entropy=  -0.906084316268E+03


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




----------------------------------------- Iteration    8(  10)  ---------------------------------------



 eigenvalue-minimisations  : 55504
 total energy-change (2. order) :-0.2044169E-04  (-0.3475672E-04)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8239981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.2344  1.2564  1.2564  0.6354  0.6354  0.0757  0.2233  0.3586  0.2980

  free energy =  -0.906019762679E+03  energy without entropy=  -0.906084448438E+03


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




----------------------------------------- Iteration    8(  11)  ---------------------------------------



 eigenvalue-minimisations  : 56952
 total energy-change (2. order) : 0.2108776E-05  (-0.2509257E-04)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8238050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.4470  1.2808  1.2808  0.8367  0.8367  0.0757  0.3850  0.2232  0.3132  0.2850

  free energy =  -0.906019760570E+03  energy without entropy=  -0.906084386262E+03


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




----------------------------------------- Iteration    8(  12)  ---------------------------------------



 eigenvalue-minimisations  : 48320
 total energy-change (2. order) : 0.7534894E-05  (-0.8438638E-05)
 number of electron    1015.9998667 magnetization 
 augmentation part      306.8238050 magnetization 

  free energy =  -0.906019753035E+03  energy without entropy=  -0.906084278206E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1452       2 -67.9845       3 -68.2151       4 -68.2247       5 -68.1618
       6 -68.1895       7 -68.0163       8 -68.1058       9 -68.1445      10 -67.9011
      11 -68.2130      12 -68.1952      13 -68.1543      14 -68.1844      15 -67.9880
      16 -68.1039      17 -68.1434      18 -67.9936      19 -68.2116      20 -68.2229
      21 -68.1532      22 -68.1905      23 -68.0029      24 -68.1055      25 -68.1457
      26 -67.9331      27 -68.2157      28 -68.2224      29 -68.1524      30 -68.1919
      31 -68.0032      32 -68.1064      33 -68.1413      34 -68.2044      35 -68.2082
      36 -68.1845      37 -68.1583      38 -68.1858      39 -67.9903      40 -68.1042
      41 -68.1407      42 -67.9457      43 -68.2078      44 -68.2238      45 -68.1564
      46 -68.1909      47 -67.9979      48 -68.1066      49 -68.1464      50 -67.9824
      51 -68.2149      52 -68.2240      53 -68.1594      54 -68.1935      55 -67.9868
      56 -68.1060      57 -68.1433      58 -67.9855      59 -68.2109      60 -68.2200
      61 -68.1549      62 -68.1885      63 -67.9954      64 -68.1055      65 -68.1448
      66 -67.9789      67 -68.2134      68 -68.2259      69 -68.1567      70 -68.1930
      71 -67.9829      72 -68.1062      73 -31.3782      74 -36.4204      75 -35.6039
      76 -65.4521
 
 
 
 E-fermi :   3.8389     XC(G=0):  -8.0212     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2429      2.00000
      2     -70.2117      2.00000
      3     -70.1946      2.00000
      4     -70.1939      2.00000
      5     -70.1928      2.00000
      6     -70.1912      2.00000
      7     -70.1823      2.00000
      8     -70.1816      2.00000
      9     -70.1805      2.00000
     10     -70.1769      2.00000
     11     -70.1731      2.00000
     12     -70.1722      2.00000
     13     -70.1666      2.00000
     14     -70.1665      2.00000
     15     -70.1647      2.00000
     16     -70.1630      2.00000
     17     -70.1575      2.00000
     18     -70.1532      2.00000
     19     -70.1452      2.00000
     20     -70.1406      2.00000
     21     -70.1341      2.00000
     22     -70.1340      2.00000
     23     -70.1331      2.00000
     24     -70.1316      2.00000
     25     -70.1313      2.00000
     26     -70.1306      2.00000
     27     -70.1264      2.00000
     28     -70.1249      2.00000
     29     -70.1019      2.00000
     30     -70.0962      2.00000
     31     -70.0946      2.00000
     32     -70.0938      2.00000
     33     -70.0927      2.00000
     34     -70.0887      2.00000
     35     -70.0886      2.00000
     36     -70.0878      2.00000
     37     -70.0877      2.00000
     38     -70.0844      2.00000
     39     -70.0838      2.00000
     40     -70.0828      2.00000
     41     -70.0824      2.00000
     42     -70.0735      2.00000
     43     -70.0730      2.00000
     44     -70.0726      2.00000
     45     -70.0711      2.00000
     46     -70.0551      2.00000
     47     -70.0404      2.00000
     48     -70.0399      2.00000
     49     -70.0398      2.00000
     50     -70.0395      2.00000
     51     -70.0316      2.00000
     52     -70.0314      2.00000
     53     -70.0310      2.00000
     54     -70.0307      2.00000
     55     -70.0127      2.00000
     56     -70.0022      2.00000
     57     -69.9806      2.00000
     58     -69.9752      2.00000
     59     -69.9738      2.00000
     60     -69.9687      2.00000
     61     -69.9506      2.00000
     62     -69.9496      2.00000
     63     -69.9455      2.00000
     64     -69.9390      2.00000
     65     -69.9051      2.00000
     66     -69.8984      2.00000
     67     -69.8969      2.00000
     68     -69.8930      2.00000
     69     -69.8788      2.00000
     70     -69.8629      2.00000
     71     -69.8430      2.00000
     72     -69.8266      2.00000
     73     -34.9512      2.00000
     74     -34.9501      2.00000
     75     -34.9440      2.00000
     76     -34.9397      2.00000
     77     -34.9206      2.00000
     78     -34.9199      2.00000
     79     -34.9184      2.00000
     80     -34.9168      2.00000
     81     -34.9138      2.00000
     82     -34.9132      2.00000
     83     -34.9117      2.00000
     84     -34.9105      2.00000
     85     -34.8426      2.00000
     86     -34.8405      2.00000
     87     -34.8369      2.00000
     88     -34.8267      2.00000
     89     -34.8034      2.00000
     90     -34.8009      2.00000
     91     -34.7985      2.00000
     92     -34.7955      2.00000
     93     -34.7931      2.00000
     94     -34.7906      2.00000
     95     -34.7887      2.00000
     96     -34.7852      2.00000
     97     -34.7835      2.00000
     98     -34.7812      2.00000
     99     -34.7811      2.00000
    100     -34.7795      2.00000
    101     -34.7724      2.00000
    102     -34.7673      2.00000
    103     -34.7652      2.00000
    104     -34.7622      2.00000
    105     -34.7498      2.00000
    106     -34.7497      2.00000
    107     -34.7485      2.00000
    108     -34.7483      2.00000
    109     -34.7443      2.00000
    110     -34.7385      2.00000
    111     -34.7315      2.00000
    112     -34.7263      2.00000
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 k-point    28 :      -0.2000    0.4000    0.3333
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 k-point    29 :      -0.4000   -0.2000    0.3333
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     31     -70.0999      2.00000
     32     -70.0978      2.00000
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 k-point    30 :       0.2000   -0.4000    0.3333
  band No.  band energies     occupation 
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    410       1.2532      2.00000
    411       1.2957      2.00000
    412       1.3278      2.00000
    413       1.3421      2.00000
    414       1.3680      2.00000
    415       1.3794      2.00000
    416       1.3835      2.00000
    417       1.3919      2.00000
    418       1.3952      2.00000
    419       1.4054      2.00000
    420       1.4140      2.00000
    421       1.4318      2.00000
    422       1.5058      2.00000
    423       1.5178      2.00000
    424       1.5259      2.00000
    425       1.5345      2.00000
    426       1.5509      2.00000
    427       1.5561      2.00000
    428       1.5718      2.00000
    429       1.5990      2.00000
    430       1.6234      2.00000
    431       1.6374      2.00000
    432       1.7232      2.00000
    433       1.7386      2.00000
    434       1.7547      2.00000
    435       1.7664      2.00000
    436       1.7851      2.00000
    437       1.8102      2.00000
    438       1.8151      2.00000
    439       1.8189      2.00000
    440       1.8495      2.00000
    441       1.8526      2.00000
    442       1.8566      2.00000
    443       1.8917      2.00000
    444       1.9242      2.00000
    445       1.9436      2.00000
    446       1.9738      2.00000
    447       1.9877      2.00000
    448       1.9930      2.00000
    449       2.0064      2.00000
    450       2.0134      2.00000
    451       2.0945      2.00000
    452       2.1115      2.00000
    453       2.1204      2.00000
    454       2.1567      2.00000
    455       2.1691      2.00000
    456       2.1753      2.00000
    457       2.1855      2.00000
    458       2.2011      2.00000
    459       2.2322      2.00000
    460       2.2720      2.00000
    461       2.2859      2.00000
    462       2.2999      2.00000
    463       2.3192      2.00000
    464       2.3424      2.00000
    465       2.3592      2.00000
    466       2.3807      2.00000
    467       2.3880      2.00000
    468       2.5546      2.00000
    469       2.5686      2.00000
    470       2.6069      2.00000
    471       2.6385      2.00000
    472       2.6725      2.00000
    473       2.6928      2.00000
    474       2.7555      2.00000
    475       2.8069      2.00000
    476       2.8285      2.00000
    477       3.1024      2.00000
    478       3.1081      2.00000
    479       3.1168      2.00000
    480       3.2242      2.00012
    481       3.2829      2.00061
    482       3.2888      2.00070
    483       3.3257      2.00171
    484       3.3439      2.00259
    485       3.4286      2.01349
    486       3.4297      2.01373
    487       3.4453      2.01770
    488       3.4578      2.02143
    489       3.4652      2.02388
    490       3.4721      2.02629
    491       3.4809      2.02962
    492       3.4977      2.03655
    493       3.5064      2.04041
    494       3.5112      2.04257
    495       3.5142      2.04395
    496       3.5336      2.05290
    497       3.5442      2.05761
    498       3.5846      2.07029
    499       3.5860      2.07046
    500       3.5924      2.07090
    501       3.6474      2.04029
    502       3.6541      2.03080
    503       3.6728      1.99489
    504       3.6810      1.97462
    505       3.6923      1.94179
    506       3.7142      1.86059
    507       3.7549      1.64650
    508       3.7708      1.54150
    509       3.8217      1.14522
    510       3.8433      0.96333
    511       3.8802      0.65919
    512       3.9294      0.31454
    513       3.9532      0.18672
    514       3.9744      0.09651
    515       3.9890      0.04745
    516       4.1658     -0.04299
    517       4.1942     -0.03072
    518       4.2776     -0.00815
    519       4.2813     -0.00760
    520       4.3027     -0.00501
    521       4.3185     -0.00361
    522       4.3672     -0.00120
    523       4.4496     -0.00014
    524       4.5229     -0.00001
    525       4.5572     -0.00000
    526       4.6549     -0.00000
    527       4.6684     -0.00000
    528       4.6994     -0.00000
    529       4.7293     -0.00000
    530       4.7907     -0.00000
    531       4.8152     -0.00000
    532       4.8230     -0.00000
    533       4.9420     -0.00000
    534       5.0375     -0.00000
    535       5.0421     -0.00000
    536       5.0496     -0.00000
    537       5.0566     -0.00000
    538       5.0708     -0.00000
    539       5.0745     -0.00000
    540       5.1218     -0.00000
    541       5.1307     -0.00000
    542       5.1609     -0.00000
    543       5.1757     -0.00000
    544       5.1896     -0.00000
    545       5.2063     -0.00000
    546       5.2305     -0.00000
    547       5.2761     -0.00000
    548       5.2871     -0.00000
    549       5.3520     -0.00000
    550       5.3979     -0.00000
    551       5.4035     -0.00000
    552       5.4104     -0.00000
    553       5.4116     -0.00000
    554       5.4150     -0.00000
    555       5.4817     -0.00000
    556       5.4895     -0.00000
    557       5.4965     -0.00000
    558       5.5062     -0.00000
    559       5.5193     -0.00000
    560       5.5219     -0.00000
    561       5.5510     -0.00000
    562       5.5667     -0.00000
    563       5.5751     -0.00000
    564       5.6015     -0.00000
    565       5.6528     -0.00000
    566       5.6605     -0.00000
    567       5.6693     -0.00000
    568       5.6785     -0.00000
    569       5.6939     -0.00000
    570       5.7029     -0.00000
    571       5.7168     -0.00000
    572       5.7238     -0.00000
    573       5.7465     -0.00000
    574       5.7687     -0.00000
    575       5.7931     -0.00000
    576       5.8096     -0.00000
    577       5.8388     -0.00000
    578       5.8542     -0.00000
    579       5.8643     -0.00000
    580       5.8841     -0.00000
    581       5.8973     -0.00000
    582       5.9631     -0.00000
    583       5.9712     -0.00000
    584       6.0170     -0.00000
    585       6.0604     -0.00000
    586       6.0698     -0.00000
    587       6.0904     -0.00000
    588       6.1488     -0.00000
    589       6.1661     -0.00000
    590       6.1780     -0.00000
    591       6.1871     -0.00000
    592       6.1957     -0.00000
    593       6.2329     -0.00000
    594       6.2510     -0.00000
    595       6.2569     -0.00000
    596       6.2676     -0.00000
    597       6.2708     -0.00000
    598       6.3138     -0.00000
    599       6.3227     -0.00000
    600       6.3357     -0.00000
    601       6.3601     -0.00000
    602       6.3912     -0.00000
    603       6.3989     -0.00000
    604       6.4170     -0.00000
    605       6.4354     -0.00000
    606       6.5021     -0.00000
    607       6.5087     -0.00000
    608       6.5254     -0.00000
    609       6.5742     -0.00000
    610       6.5876     -0.00000
    611       6.5929     -0.00000
    612       6.5973     -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
-28.638  13.164   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.164   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.322  -0.000   0.000   9.145   0.000  -0.000
  0.063   0.007  -0.000 -28.434  -0.000   0.000   9.215  -0.000
  0.000  -0.000   0.000  -0.000 -28.323  -0.000  -0.000   9.145
 -0.000  -0.000   9.145   0.000  -0.000   5.410   0.000   0.000
 -0.026  -0.020   0.000   9.215  -0.000   0.000   5.393   0.000
 -0.000  -0.000  -0.000  -0.000   9.145   0.000   0.000   5.410
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000   0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000  -0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   4.197   0.001  -0.001   0.000  -0.000  -1.941  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.018   0.000  -0.000   0.000  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.017  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000  -0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457115.32319457114.29386************   -37.17764   -37.17005   -49.79746
  Hartree490294.82435490260.25235************    -9.29912   -14.94943   -19.99218
  E(xc)   -4793.99725 -4793.85730 -4799.72194    -0.17530    -0.06131    -0.13476
  Local  ************************992598.49077    39.29265    47.12935    65.68857
  n-local  -100.47519  -100.75055  -139.24313     0.17341    -0.11795    -0.91340
  augment  4735.46318  4735.47622  4719.90498    -0.25625     0.35832     0.16168
  Kinetic 12693.44400 12684.35479 12682.82593     8.52985     3.78150     4.74094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.7424137    -48.2951539    -29.8051069      1.0876159     -1.0295838     -0.2466059
  in kB      -35.4131994    -34.3828493    -21.2191994      0.7743082     -0.7329933     -0.1755666
  external PRESSURE =     -30.3384160 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.268E-01 -.464E-02 0.575E+04   -.939E-02 0.896E-02 -.575E+04   -.450E-02 -.873E-03 -.636E+01   0.445E-01 0.606E-03 0.207E-01
   0.124E+02 0.302E+02 -.575E+04   -.123E+02 -.299E+02 0.574E+04   -.169E+00 0.401E-02 0.654E+01   0.558E-01 -.126E-01 -.571E-03
   -.170E+00 -.105E+00 0.257E+04   0.157E+00 0.109E+00 -.257E+04   -.537E-03 0.387E-04 -.523E+00   0.144E-01 0.329E-03 0.729E-02
   0.218E+01 -.333E+01 -.245E+04   -.215E+01 0.347E+01 0.245E+04   -.602E-01 -.705E-01 0.718E+00   0.250E-01 0.411E-02 -.177E-01
   -.288E+01 -.117E+01 -.787E+03   0.290E+01 0.118E+01 0.787E+03   -.114E-01 -.570E-02 -.135E+00   0.119E-01 -.133E-02 -.452E-01
   0.110E+01 0.748E+00 0.897E+03   -.108E+01 -.742E+00 -.897E+03   -.169E-01 -.175E-01 0.445E-01   0.390E-02 0.833E-02 -.239E-01
   -.825E+01 -.851E-01 -.422E+04   0.820E+01 0.508E-01 0.423E+04   0.258E-01 0.234E-01 -.159E+01   0.352E-01 -.378E-03 -.100E-01
   0.128E+00 0.461E-01 0.427E+04   -.121E+00 -.596E-01 -.428E+04   -.493E-02 -.652E-02 0.122E+01   0.597E-02 0.229E-01 0.663E-02
   -.207E-01 0.728E-01 0.575E+04   -.204E-01 -.974E-01 -.575E+04   -.131E-02 -.477E-02 -.635E+01   0.404E-01 0.237E-01 0.175E-01
   0.406E+02 -.136E+00 -.567E+04   -.413E+02 0.457E+00 0.567E+04   0.554E+00 -.530E+00 0.501E+00   0.500E-01 -.322E-02 0.901E-02
   -.545E-01 -.541E-01 0.258E+04   0.363E-01 0.368E-01 -.257E+04   -.416E-03 0.872E-02 -.512E+00   0.148E-01 0.937E-02 -.437E-02
   0.154E+01 -.214E+01 -.245E+04   -.141E+01 0.215E+01 0.245E+04   -.149E+00 -.179E-01 0.216E+00   0.310E-01 0.530E-03 -.298E-01
   -.116E+01 -.257E+01 -.787E+03   0.114E+01 0.261E+01 0.787E+03   0.545E-02 -.289E-01 -.199E+00   0.178E-01 0.604E-02 -.501E-01
   0.493E+00 -.177E-01 0.896E+03   -.513E+00 0.303E-01 -.896E+03   0.976E-02 -.112E-01 -.157E-01   0.458E-02 -.287E-04 -.236E-01
   -.504E+01 0.848E-01 -.421E+04   0.541E+01 0.286E+00 0.421E+04   -.369E+00 -.285E+00 -.148E+01   0.343E-01 -.892E-02 -.236E-01
   0.934E-01 0.100E-01 0.427E+04   -.934E-01 -.524E-02 -.428E+04   -.704E-02 -.324E-02 0.125E+01   -.704E-03 -.149E-02 -.850E-02
   -.423E-01 -.696E-01 0.575E+04   -.826E-02 0.884E-01 -.575E+04   0.377E-02 0.557E-02 -.636E+01   0.392E-01 -.243E-01 0.174E-01
   0.130E+02 -.213E+02 -.575E+04   -.131E+02 0.215E+02 0.575E+04   -.260E-01 -.303E+00 0.708E+01   0.534E-01 0.156E-01 0.174E-02
   -.236E+00 0.151E+00 0.258E+04   0.220E+00 -.138E+00 -.257E+04   -.250E-02 -.651E-02 -.514E+00   0.146E-01 -.968E-02 -.373E-02
   -.740E+00 0.741E+01 -.245E+04   0.744E+00 -.757E+01 0.245E+04   -.592E-02 0.716E-01 0.749E+00   0.237E-01 -.497E-02 -.202E-01
   -.278E+01 0.353E+01 -.788E+03   0.278E+01 -.357E+01 0.788E+03   -.684E-02 0.270E-01 -.191E+00   0.148E-01 -.461E-02 -.478E-01
   0.623E+00 -.666E+00 0.897E+03   -.601E+00 0.659E+00 -.897E+03   -.167E-01 0.119E-01 0.486E-01   0.345E-02 -.829E-02 -.234E-01
   -.117E+02 -.429E+01 -.422E+04   0.121E+02 0.392E+01 0.422E+04   -.374E+00 0.300E+00 -.148E+01   0.258E-01 0.849E-02 -.252E-01
   0.868E-01 -.503E-01 0.427E+04   -.857E-01 0.646E-01 -.428E+04   -.358E-02 0.809E-02 0.123E+01   0.511E-02 -.214E-01 0.791E-02
   0.126E+00 0.127E-02 0.575E+04   -.100E+00 0.455E-03 -.575E+04   0.538E-02 -.266E-02 -.633E+01   -.362E-01 0.175E-02 0.187E-01
   0.150E+00 0.144E+02 -.573E+04   -.120E+00 -.151E+02 0.572E+04   -.770E-01 0.638E+00 0.663E+01   -.310E-01 -.150E-01 0.380E-02
   0.299E+00 0.291E-01 0.258E+04   -.297E+00 -.306E-01 -.257E+04   0.140E-01 0.189E-02 -.503E+00   -.121E-01 0.713E-03 0.416E-02
   0.239E+01 -.498E+01 -.244E+04   -.238E+01 0.515E+01 0.244E+04   -.335E-01 -.151E+00 0.732E+00   -.173E-01 0.445E-02 0.252E-02
   0.121E+01 0.528E+00 -.785E+03   -.121E+01 -.525E+00 0.785E+03   -.908E-02 -.484E-02 -.192E+00   0.194E-02 0.645E-04 -.279E-01
   -.562E+00 0.519E+00 0.898E+03   0.566E+00 -.532E+00 -.898E+03   0.790E-02 -.490E-02 0.487E-01   -.955E-02 0.674E-02 -.133E-01
   0.203E+02 0.300E+01 -.421E+04   -.205E+02 -.308E+01 0.422E+04   0.782E-01 0.483E-01 -.148E+01   0.313E-01 0.365E-02 0.337E-01
   0.206E-01 0.172E-01 0.427E+04   0.197E-01 -.291E-01 -.428E+04   0.136E-03 -.131E-01 0.123E+01   -.449E-01 0.204E-01 0.387E-01
   0.142E+00 0.784E-01 0.575E+04   -.998E-01 -.990E-01 -.575E+04   -.417E-03 0.332E-02 -.637E+01   -.383E-01 0.164E-01 0.158E-01
   -.808E+01 0.577E+01 -.549E+04   0.801E+01 -.595E+01 0.549E+04   0.789E-01 0.870E-01 0.191E+01   -.199E-01 0.687E-02 -.154E-01
   0.214E+00 -.215E+00 0.258E+04   -.213E+00 0.186E+00 -.258E+04   0.337E-02 -.316E-02 -.534E+00   -.132E-01 0.811E-02 -.189E-02
   0.579E+01 0.564E+00 -.246E+04   -.586E+01 -.581E+00 0.246E+04   0.568E-01 0.266E-01 -.159E+00   -.201E-01 0.485E-02 -.779E-02
   0.372E+00 -.400E+01 -.784E+03   -.360E+00 0.398E+01 0.784E+03   -.133E-01 0.303E-01 -.110E+00   0.163E-02 0.104E-01 -.269E-01
   0.326E-02 0.499E-01 0.895E+03   0.220E-01 -.434E-01 -.895E+03   0.575E-02 -.351E-02 -.148E-01   -.117E-01 0.323E-03 -.113E-01
   -.612E+00 -.167E+02 -.420E+04   0.387E+00 0.174E+02 0.420E+04   0.158E+00 -.600E+00 -.139E+01   0.321E-01 -.100E-01 0.104E-01
   0.366E-01 0.295E-01 0.427E+04   0.212E-02 -.252E-01 -.428E+04   0.513E-02 0.664E-03 0.125E+01   -.408E-01 -.136E-02 0.243E-01
   0.155E+00 -.774E-01 0.575E+04   -.103E+00 0.986E-01 -.575E+04   -.619E-02 -.173E-02 -.637E+01   -.382E-01 -.181E-01 0.161E-01
   0.135E+02 -.294E+02 -.573E+04   -.134E+02 0.299E+02 0.572E+04   0.406E-01 -.435E+00 0.650E+01   -.217E-01 0.817E-02 0.528E-03
   0.249E+00 0.174E+00 0.258E+04   -.235E+00 -.153E+00 -.257E+04   0.214E-02 0.652E-02 -.533E+00   -.134E-01 -.882E-02 -.102E-02
   0.888E+01 0.416E+01 -.244E+04   -.897E+01 -.429E+01 0.244E+04   0.791E-01 0.121E+00 0.693E+00   -.118E-01 -.896E-02 0.453E-02
   0.200E+00 0.327E+01 -.787E+03   -.201E+00 -.326E+01 0.787E+03   0.459E-02 -.324E-01 -.127E+00   0.306E-02 -.103E-01 -.253E-01
   0.349E+00 -.589E+00 0.898E+03   -.348E+00 0.592E+00 -.898E+03   0.594E-02 0.109E-01 0.428E-01   -.880E-02 -.707E-02 -.116E-01
   0.204E+02 0.461E+01 -.420E+04   -.204E+02 -.542E+01 0.420E+04   -.659E-01 0.785E+00 -.150E+01   0.389E-01 0.447E-02 0.738E-02
   0.714E-01 -.421E-01 0.427E+04   -.396E-01 0.543E-01 -.428E+04   0.512E-02 0.123E-01 0.122E+01   -.440E-01 -.190E-01 0.397E-01
   -.965E-01 -.169E-01 0.575E+04   0.109E+00 0.127E-01 -.575E+04   0.877E-03 0.704E-03 -.636E+01   -.824E-02 0.581E-03 0.256E-01
   -.122E+02 -.254E+01 -.577E+04   0.123E+02 0.223E+01 0.576E+04   0.644E-01 0.197E+00 0.650E+01   -.256E-01 -.823E-02 0.539E-02
   -.140E+00 -.167E+00 0.258E+04   0.140E+00 0.166E+00 -.257E+04   -.910E-02 -.384E-02 -.502E+00   -.227E-02 0.604E-03 0.288E-01
   -.325E+01 -.744E+01 -.245E+04   0.327E+01 0.752E+01 0.245E+04   0.121E-01 -.349E-01 0.804E+00   -.811E-02 -.229E-02 -.331E-01
   0.156E+01 -.945E+00 -.782E+03   -.157E+01 0.961E+00 0.782E+03   0.648E-02 -.876E-02 -.193E+00   -.137E-01 -.293E-02 -.353E-01
   -.498E+00 0.192E+00 0.898E+03   0.475E+00 -.181E+00 -.898E+03   0.896E-02 -.155E-01 0.539E-01   0.565E-02 0.550E-02 -.227E-01
   -.135E+02 -.958E+01 -.420E+04   0.136E+02 0.966E+01 0.420E+04   -.759E-01 -.288E-01 -.161E+01   -.668E-01 -.585E-02 0.141E-01
   -.139E+00 0.455E-02 0.427E+04   0.101E+00 -.164E-01 -.428E+04   -.441E-03 -.534E-02 0.123E+01   0.389E-01 0.261E-01 0.446E-01
   -.117E+00 0.820E-01 0.575E+04   0.120E+00 -.100E+00 -.575E+04   0.715E-03 -.337E-02 -.636E+01   -.211E-02 0.217E-01 0.220E-01
   -.409E+02 0.147E+01 -.572E+04   0.412E+02 -.153E+01 0.571E+04   -.206E+00 0.116E+00 0.699E+01   -.318E-01 0.796E-02 -.310E-02
   -.177E+00 -.105E+00 0.258E+04   0.186E+00 0.938E-01 -.257E+04   0.331E-02 0.335E-02 -.525E+00   -.155E-02 0.783E-02 0.180E-01
   -.740E+01 0.320E+01 -.244E+04   0.736E+01 -.323E+01 0.244E+04   0.964E-01 0.332E-01 0.687E+00   -.110E-01 0.642E-02 -.396E-01
   0.205E+00 -.284E+01 -.787E+03   -.210E+00 0.287E+01 0.787E+03   0.126E-01 -.153E-01 -.164E+00   -.195E-01 0.707E-02 -.380E-01
   -.370E+00 0.769E+00 0.896E+03   0.370E+00 -.773E+00 -.896E+03   -.188E-01 0.205E-03 0.277E-01   0.713E-02 0.742E-03 -.257E-01
   -.217E+01 0.163E+02 -.421E+04   0.181E+01 -.159E+02 0.421E+04   0.424E+00 -.376E+00 -.149E+01   -.683E-01 -.424E-02 0.357E-02
   -.137E+00 0.613E-01 0.427E+04   0.909E-01 -.633E-01 -.428E+04   0.424E-02 0.283E-02 0.122E+01   0.415E-01 -.541E-03 0.240E-01
   -.112E+00 -.710E-01 0.575E+04   0.111E+00 0.877E-01 -.575E+04   0.610E-03 0.440E-02 -.635E+01   -.996E-03 -.223E-01 0.218E-01
   -.269E+02 0.192E+01 -.577E+04   0.268E+02 -.162E+01 0.576E+04   0.111E+00 -.138E+00 0.643E+01   -.311E-01 0.316E-02 0.474E-03
   -.103E-01 0.280E+00 0.258E+04   0.191E-01 -.265E+00 -.258E+04   -.122E-02 -.608E-02 -.525E+00   -.122E-02 -.846E-02 0.185E-01
   -.981E+01 0.294E+01 -.244E+04   0.989E+01 -.298E+01 0.244E+04   -.277E-01 0.320E-01 0.826E+00   -.119E-01 -.423E-02 -.299E-01
   0.238E+01 0.403E+01 -.781E+03   -.238E+01 -.407E+01 0.781E+03   0.125E-01 0.230E-01 -.154E+00   -.183E-01 -.447E-02 -.323E-01
   -.923E+00 -.936E+00 0.899E+03   0.910E+00 0.928E+00 -.899E+03   0.775E-02 0.159E-01 0.427E-01   0.530E-02 -.626E-02 -.202E-01
   -.156E+01 0.703E+00 -.418E+04   0.143E+01 -.863E+00 0.418E+04   0.235E+00 0.194E+00 -.142E+01   -.620E-01 0.117E-01 0.554E-03
   -.167E+00 -.678E-01 0.427E+04   0.125E+00 0.796E-01 -.428E+04   -.859E-03 0.483E-02 0.123E+01   0.388E-01 -.256E-01 0.447E-01
   0.836E+01 -.435E+01 -.429E+03   -.839E+01 0.466E+01 0.431E+03   0.160E-01 -.198E+00 -.209E+01   0.228E-02 0.426E-03 0.274E-02
   -.118E+02 0.642E+02 -.386E+03   0.133E+02 -.730E+02 0.391E+03   -.112E+01 0.712E+01 -.381E+01   -.729E-03 -.905E-03 0.629E-03
   0.465E+02 -.389E+02 -.383E+03   -.509E+02 0.422E+02 0.385E+03   0.486E+01 -.370E+01 -.277E+01   -.972E-03 0.421E-03 0.162E-02
   -.244E+02 -.116E+02 -.197E+04   0.345E+02 0.205E+02 0.196E+04   -.111E+02 -.680E+01 0.896E+01   -.497E-02 -.172E-01 0.366E-02
 -----------------------------------------------------------------------------------------------
   0.702E+01 0.391E+01 0.109E+02   -.214E-11 0.110E-11 0.409E-11   -.701E+01 -.390E+01 -.108E+02   -.677E-02 -.157E-01 -.191E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.003800      0.004040      1.625952
      2.37530      2.40056     17.79209        -0.023687      0.278766      0.069981
      0.79509      0.79509      9.97546         0.000595      0.004644      0.173251
      2.38600      2.38501     14.75495        -0.000150      0.067054     -0.111325
      0.79526      0.79480     13.18587         0.018233      0.004445     -0.232956
      2.38528      2.38528     11.56565         0.005180     -0.004007      0.158748
      0.79652      0.79182     16.39269         0.009924     -0.011362     -0.145424
      2.38528      2.38528      8.38528         0.008298      0.002900     -1.652044
      0.79509      3.97546      6.79509        -0.001904     -0.005665      1.636011
      2.36849      5.54713     17.89335        -0.127758     -0.212592     -0.525265
      0.79509      3.97546      9.97546        -0.003841      0.000804      0.142552
      2.39091      5.56407     14.74965         0.015969     -0.004747      0.018030
      0.79302      3.97427     13.18010         0.004237      0.017221     -0.192233
      2.38528      5.56565     11.56565        -0.005615      0.001297      0.134988
      0.78885      3.97321     16.38888         0.036738      0.077027     -0.011957
      2.38528      5.56565      8.38528        -0.007619      0.000039     -1.654099
      0.79509      7.15583      6.79509        -0.007488      0.000088      1.637461
      2.38456      8.74418     17.80562        -0.000140     -0.136065      0.036857
      0.79509      7.15583      9.97546        -0.003514     -0.003627      0.154477
      2.38691      8.74522     14.75713         0.021375     -0.091743     -0.119361
      0.79438      7.15665     13.18020         0.015225     -0.017952     -0.196434
      2.38528      8.74602     11.56565         0.008183     -0.003100      0.151215
      0.80532      7.15374     16.39310         0.106653     -0.066465      0.037261
      2.38528      8.74602      8.38528         0.002663      0.000916     -1.653390
      3.97546      0.79509      6.79509        -0.004663      0.000802      1.645878
      5.55532      2.33774     17.78515        -0.077877     -0.108823      0.118956
      3.97546      0.79509      9.97546         0.003648      0.001040      0.138799
      5.56611      2.38702     14.75838        -0.042964      0.025344     -0.117847
      3.97607      0.79469     13.18303        -0.002220     -0.002262     -0.222181
      5.56565      2.38528     11.56565         0.002936     -0.011187      0.151683
      3.96763      0.78926     16.39156        -0.008816     -0.024055     -0.149841
      5.56565      2.38528      8.38528        -0.004448     -0.004692     -1.658638
      3.97546      3.97546      6.79509         0.003689     -0.000973      1.630403
      5.61870      5.60647     17.93969        -0.011616     -0.094549      0.327393
      3.97546      3.97546      9.97546        -0.008476     -0.024270      0.144359
      5.56724      5.56563     14.76713        -0.026004      0.014451     -0.101133
      3.97752      3.97319     13.17630         0.000543      0.023762     -0.145831
      5.56565      5.56565     11.56565         0.019305      0.003219      0.188072
      3.97575      3.97518     16.38991        -0.035521      0.056301      0.054007
      5.56565      5.56565      8.38528         0.003123      0.003534     -1.663510
      3.97546      7.15583      6.79509         0.007493      0.001355      1.629990
      5.58868      8.77407     17.78421         0.106200      0.031712      0.096004
      3.97546      7.15583      9.97546         0.002827      0.018714      0.148784
      5.56592      8.74553     14.76107        -0.020623     -0.020977     -0.134944
      3.97608      7.15829     13.17797         0.006593     -0.030766     -0.154589
      5.56565      8.74602     11.56565        -0.001319      0.006520      0.166054
      3.98706      7.13815     16.40192        -0.058120     -0.028925      0.063115
      5.56565      8.74602      8.38528        -0.006975      0.005500     -1.655021
      7.15583      0.79509      6.79509         0.005651     -0.002918      1.630047
      8.74922      2.36477     17.81333         0.075643     -0.112443      0.019733
      7.15583      0.79509      9.97546        -0.010904     -0.004499      0.162259
      8.74321      2.38329     14.75568         0.021957      0.040684     -0.116508
      7.15519      0.79572     13.18436        -0.014013      0.004080     -0.243608
      8.74602      2.38528     11.56565        -0.008409      0.000636      0.153852
      7.15917      0.80022     16.38854        -0.008328      0.043290     -0.180689
      8.74602      2.38528      8.38528         0.000868      0.008960     -1.659816
      7.15583      3.97546      6.79509         0.001739     -0.000127      1.639761
      8.74766      5.57188     17.76703         0.025901      0.056286      0.181514
      7.15583      3.97546      9.97546         0.010713      0.000398      0.158746
      8.74164      5.56561     14.75998         0.044256      0.004808     -0.125754
      7.15508      3.97462     13.18233        -0.012142      0.022017     -0.184002
      8.74602      5.56565     11.56565        -0.011673     -0.003609      0.162957
      7.14198      3.98518     16.40484        -0.005341     -0.026609     -0.140439
      8.74602      5.56565      8.38528        -0.000039      0.000274     -1.655623
      7.15583      7.15583      6.79509        -0.000942     -0.001135      1.641368
      8.74243      8.77929     17.80642        -0.006212      0.163457      0.035555
      7.15583      7.15583      9.97546         0.006392      0.000546      0.129935
      8.74707      8.74987     14.74986         0.043459     -0.013617     -0.114331
      7.15568      7.15661     13.17872        -0.006730     -0.015070     -0.199749
      8.74602      8.74602     11.56565         0.000505      0.002016      0.152783
      7.17270      7.17447     16.38369         0.038346      0.045765     -0.172975
      8.74602      8.74602      8.38528        -0.003445     -0.008974     -1.660138
      2.38831      5.72581     19.63476        -0.013048      0.106962      0.389638
      5.62020      4.67424     20.37640         0.405397     -1.691178      1.274533
      4.74099      6.09077     20.35582         0.486822     -0.401616     -0.101858
      5.49265      5.52487     19.90844        -0.988494      2.038927     -1.159449
 -----------------------------------------------------------------------------------
    total drift:                               -0.002842      0.001054     -0.045891


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.0197530352 eV

  energy  without entropy=     -906.0842782062  energy(sigma->0) =     -906.04126143
 
 d Force = 0.9578988E-03[-0.147E+00, 0.149E+00]  d Energy = 0.7136441E-02-0.618E-02
 d Force =-0.8034202E+03[-0.804E+03,-0.803E+03]  d Ewald  =-0.8034155E+03-0.470E-02


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.007136  1 .order   -0.000958   -0.149064    0.147148
  (g-gl).g = 0.152E+00      g.g   = 0.170E+00  gl.gl    = 0.266E+00
 g(Force)  = 0.170E+00   g(Stress)= 0.000E+00 ortho     =-0.426E-03
 gamma     =   0.57086
 trial     =   0.87956
 opt step  =   0.47002  (harmonic =   0.44263) maximal distance =0.01720078
 next E    =  -906.053387   (d E  =  -0.04077)


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




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



 eigenvalue-minimisations  : 47516
 total energy-change (2. order) : 0.3081024E-01  (-0.6781356E+00)
 number of electron    1015.9998646 magnetization 
 augmentation part      306.8173314 magnetization 

  free energy =  -0.905988950333E+03  energy without entropy=  -0.906054140363E+03


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




----------------------------------------- Iteration    9(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49440
 total energy-change (2. order) :-0.8091011E-01  (-0.7863665E-01)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8126955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4799
  0.4799

  free energy =  -0.906069860439E+03  energy without entropy=  -0.906145630319E+03


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




----------------------------------------- Iteration    9(   3)  ---------------------------------------



 eigenvalue-minimisations  : 63848
 total energy-change (2. order) :-0.1757020E-01  (-0.2346845E-01)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8193218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  0.7295  0.0877

  free energy =  -0.906087430637E+03  energy without entropy=  -0.906130127619E+03


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




----------------------------------------- Iteration    9(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64472
 total energy-change (2. order) : 0.3019058E-01  (-0.8807591E-02)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8126783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5181
  0.7401  0.7401  0.0741

  free energy =  -0.906057240061E+03  energy without entropy=  -0.906126461002E+03


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




----------------------------------------- Iteration    9(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59912
 total energy-change (2. order) : 0.2316611E-02  (-0.1686581E-02)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8222224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  1.4945  1.0400  0.0742  0.2490

  free energy =  -0.906054923449E+03  energy without entropy=  -0.906120112861E+03


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




----------------------------------------- Iteration    9(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58328
 total energy-change (2. order) :-0.3698938E-03  (-0.1302115E-02)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8185662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  1.6939  1.0438  0.0743  0.3563  0.2222

  free energy =  -0.906055293343E+03  energy without entropy=  -0.906121912762E+03


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




----------------------------------------- Iteration    9(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58392
 total energy-change (2. order) : 0.1859486E-02  (-0.6367549E-03)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8190386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  1.8479  0.9722  0.7403  0.0742  0.3155  0.2248

  free energy =  -0.906053433858E+03  energy without entropy=  -0.906118992099E+03


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




----------------------------------------- Iteration    9(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58120
 total energy-change (2. order) : 0.1816871E-04  (-0.1127797E-03)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8185559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  2.0260  0.9983  0.9983  0.0742  0.3934  0.2215  0.3051

  free energy =  -0.906053415689E+03  energy without entropy=  -0.906119200062E+03


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




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



 eigenvalue-minimisations  : 56104
 total energy-change (2. order) : 0.3243017E-04  (-0.2895279E-04)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8187625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  2.0380  1.1477  1.1477  0.0742  0.4747  0.4747  0.2221  0.3040

  free energy =  -0.906053383259E+03  energy without entropy=  -0.906119341860E+03


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




----------------------------------------- Iteration    9(  10)  ---------------------------------------



 eigenvalue-minimisations  : 47416
 total energy-change (2. order) :-0.4941830E-06  (-0.8450432E-05)
 number of electron    1015.9998645 magnetization 
 augmentation part      306.8187625 magnetization 

  free energy =  -0.906053383753E+03  energy without entropy=  -0.906119341627E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1459       2 -67.9872       3 -68.2153       4 -68.2268       5 -68.1631
       6 -68.1889       7 -68.0177       8 -68.1062       9 -68.1447      10 -67.8962
      11 -68.2129      12 -68.1970      13 -68.1535      14 -68.1838      15 -67.9883
      16 -68.1042      17 -68.1437      18 -67.9963      19 -68.2117      20 -68.2251
      21 -68.1523      22 -68.1898      23 -68.0023      24 -68.1059      25 -68.1466
      26 -67.9292      27 -68.2158      28 -68.2245      29 -68.1528      30 -68.1915
      31 -68.0018      32 -68.1068      33 -68.1415      34 -68.2089      35 -68.2080
      36 -68.1864      37 -68.1576      38 -68.1852      39 -67.9906      40 -68.1045
      41 -68.1409      42 -67.9437      43 -68.2078      44 -68.2260      45 -68.1558
      46 -68.1905      47 -67.9986      48 -68.1069      49 -68.1472      50 -67.9779
      51 -68.2152      52 -68.2259      53 -68.1604      54 -68.1934      55 -67.9873
      56 -68.1065      57 -68.1436      58 -67.9880      59 -68.2111      60 -68.2228
      61 -68.1554      62 -68.1878      63 -67.9961      64 -68.1059      65 -68.1452
      66 -67.9750      67 -68.2135      68 -68.2281      69 -68.1570      70 -68.1929
      71 -67.9848      72 -68.1066      73 -31.3286      74 -36.0750      75 -35.7327
      76 -65.4738
 
 
 
 E-fermi :   3.8386     XC(G=0):  -8.0172     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -70.2124      2.00000
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     22     -70.1342      2.00000
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     30     -70.0970      2.00000
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     32     -70.0942      2.00000
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 k-point    24 :      -0.2000    0.2000    0.3333
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    493       3.4460      2.01797
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    497       3.5368      2.05447
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    517       4.1017     -0.06869
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    260     -33.8744      2.00000
    261     -33.8697      2.00000
    262     -33.8659      2.00000
    263     -33.8657      2.00000
    264     -33.8623      2.00000
    265     -33.8618      2.00000
    266     -33.8590      2.00000
    267     -33.8571      2.00000
    268     -33.8555      2.00000
    269     -33.8514      2.00000
    270     -33.8494      2.00000
    271     -33.8345      2.00000
    272     -33.8203      2.00000
    273     -33.7879      2.00000
    274     -33.7726      2.00000
    275     -33.7595      2.00000
    276     -33.7540      2.00000
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    280     -33.7287      2.00000
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    282     -33.7204      2.00000
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    284     -33.7105      2.00000
    285     -33.7030      2.00000
    286     -33.6932      2.00000
    287     -33.6874      2.00000
    288     -33.6825      2.00000
    289     -12.9404      2.00000
    290      -4.4745      2.00000
    291      -4.2719      2.00000
    292      -4.0249      2.00000
    293      -4.0214      2.00000
    294      -3.6887      2.00000
    295      -3.6127      2.00000
    296      -3.2912      2.00000
    297      -3.2803      2.00000
    298      -2.8885      2.00000
    299      -2.5884      2.00000
    300      -2.3471      2.00000
    301      -2.2607      2.00000
    302      -2.0660      2.00000
    303      -1.8886      2.00000
    304      -1.8373      2.00000
    305      -1.7845      2.00000
    306      -1.6513      2.00000
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    308      -1.6236      2.00000
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    310      -1.4697      2.00000
    311      -1.4594      2.00000
    312      -1.4363      2.00000
    313      -1.4180      2.00000
    314      -1.3833      2.00000
    315      -1.3706      2.00000
    316      -1.3574      2.00000
    317      -1.2698      2.00000
    318      -1.2312      2.00000
    319      -1.2020      2.00000
    320      -1.1891      2.00000
    321      -1.1823      2.00000
    322      -1.1693      2.00000
    323      -1.1123      2.00000
    324      -1.1082      2.00000
    325      -1.0386      2.00000
    326      -1.0320      2.00000
    327      -1.0104      2.00000
    328      -0.9932      2.00000
    329      -0.9814      2.00000
    330      -0.9781      2.00000
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    340      -0.6443      2.00000
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    344      -0.5590      2.00000
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    346      -0.5206      2.00000
    347      -0.3752      2.00000
    348      -0.3182      2.00000
    349      -0.2910      2.00000
    350      -0.2635      2.00000
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    352      -0.1855      2.00000
    353      -0.1451      2.00000
    354      -0.1425      2.00000
    355      -0.1093      2.00000
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    358      -0.0592      2.00000
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    360      -0.0289      2.00000
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    370       0.3780      2.00000
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    373       0.4715      2.00000
    374       0.4822      2.00000
    375       0.5213      2.00000
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    377       0.5821      2.00000
    378       0.6051      2.00000
    379       0.6123      2.00000
    380       0.6178      2.00000
    381       0.6258      2.00000
    382       0.6292      2.00000
    383       0.6399      2.00000
    384       0.6546      2.00000
    385       0.6693      2.00000
    386       0.6728      2.00000
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    389       0.7958      2.00000
    390       0.8008      2.00000
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    392       0.8222      2.00000
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    398       0.9268      2.00000
    399       0.9402      2.00000
    400       0.9847      2.00000
    401       1.0720      2.00000
    402       1.1076      2.00000
    403       1.1167      2.00000
    404       1.1362      2.00000
    405       1.1462      2.00000
    406       1.1687      2.00000
    407       1.2105      2.00000
    408       1.2205      2.00000
    409       1.2240      2.00000
    410       1.2564      2.00000
    411       1.3000      2.00000
    412       1.3306      2.00000
    413       1.3423      2.00000
    414       1.3700      2.00000
    415       1.3810      2.00000
    416       1.3860      2.00000
    417       1.3936      2.00000
    418       1.3964      2.00000
    419       1.4066      2.00000
    420       1.4136      2.00000
    421       1.4340      2.00000
    422       1.5061      2.00000
    423       1.5194      2.00000
    424       1.5262      2.00000
    425       1.5356      2.00000
    426       1.5515      2.00000
    427       1.5572      2.00000
    428       1.5749      2.00000
    429       1.5987      2.00000
    430       1.6257      2.00000
    431       1.6396      2.00000
    432       1.7232      2.00000
    433       1.7416      2.00000
    434       1.7580      2.00000
    435       1.7681      2.00000
    436       1.7858      2.00000
    437       1.8103      2.00000
    438       1.8162      2.00000
    439       1.8198      2.00000
    440       1.8485      2.00000
    441       1.8515      2.00000
    442       1.8561      2.00000
    443       1.8914      2.00000
    444       1.9267      2.00000
    445       1.9435      2.00000
    446       1.9746      2.00000
    447       1.9873      2.00000
    448       1.9933      2.00000
    449       2.0070      2.00000
    450       2.0174      2.00000
    451       2.0949      2.00000
    452       2.1151      2.00000
    453       2.1187      2.00000
    454       2.1559      2.00000
    455       2.1659      2.00000
    456       2.1739      2.00000
    457       2.1859      2.00000
    458       2.2004      2.00000
    459       2.2342      2.00000
    460       2.2723      2.00000
    461       2.2911      2.00000
    462       2.3024      2.00000
    463       2.3200      2.00000
    464       2.3440      2.00000
    465       2.3588      2.00000
    466       2.3812      2.00000
    467       2.3909      2.00000
    468       2.5556      2.00000
    469       2.5679      2.00000
    470       2.6060      2.00000
    471       2.6393      2.00000
    472       2.6719      2.00000
    473       2.6921      2.00000
    474       2.7566      2.00000
    475       2.8084      2.00000
    476       2.8246      2.00000
    477       3.1018      2.00000
    478       3.1082      2.00000
    479       3.1162      2.00000
    480       3.2236      2.00012
    481       3.2839      2.00063
    482       3.2899      2.00073
    483       3.3250      2.00170
    484       3.3438      2.00260
    485       3.4305      2.01400
    486       3.4315      2.01422
    487       3.4483      2.01864
    488       3.4591      2.02193
    489       3.4651      2.02394
    490       3.4728      2.02668
    491       3.4833      2.03068
    492       3.4976      2.03665
    493       3.5061      2.04040
    494       3.5117      2.04294
    495       3.5155      2.04468
    496       3.5384      2.05520
    497       3.5459      2.05848
    498       3.5849      2.07036
    499       3.5870      2.07059
    500       3.5919      2.07089
    501       3.6467      2.04088
    502       3.6543      2.02988
    503       3.6707      1.99902
    504       3.6813      1.97316
    505       3.6923      1.94101
    506       3.7124      1.86701
    507       3.7544      1.64763
    508       3.7700      1.54438
    509       3.8197      1.15970
    510       3.8426      0.96599
    511       3.8781      0.67316
    512       3.9288      0.31632
    513       3.9529      0.18656
    514       3.9739      0.09727
    515       3.9888      0.04719
    516       4.1658     -0.04283
    517       4.1951     -0.03024
    518       4.2772     -0.00816
    519       4.2811     -0.00759
    520       4.3043     -0.00482
    521       4.3189     -0.00355
    522       4.3674     -0.00119
    523       4.4485     -0.00014
    524       4.5209     -0.00002
    525       4.5569     -0.00000
    526       4.6547     -0.00000
    527       4.6709     -0.00000
    528       4.7012     -0.00000
    529       4.7280     -0.00000
    530       4.7939     -0.00000
    531       4.8179     -0.00000
    532       4.8262     -0.00000
    533       4.9426     -0.00000
    534       5.0385     -0.00000
    535       5.0430     -0.00000
    536       5.0537     -0.00000
    537       5.0594     -0.00000
    538       5.0703     -0.00000
    539       5.0738     -0.00000
    540       5.1218     -0.00000
    541       5.1302     -0.00000
    542       5.1603     -0.00000
    543       5.1734     -0.00000
    544       5.1881     -0.00000
    545       5.2024     -0.00000
    546       5.2278     -0.00000
    547       5.2741     -0.00000
    548       5.2834     -0.00000
    549       5.3479     -0.00000
    550       5.3945     -0.00000
    551       5.4003     -0.00000
    552       5.4095     -0.00000
    553       5.4106     -0.00000
    554       5.4135     -0.00000
    555       5.4816     -0.00000
    556       5.4879     -0.00000
    557       5.4974     -0.00000
    558       5.5049     -0.00000
    559       5.5164     -0.00000
    560       5.5237     -0.00000
    561       5.5468     -0.00000
    562       5.5670     -0.00000
    563       5.5746     -0.00000
    564       5.6020     -0.00000
    565       5.6508     -0.00000
    566       5.6601     -0.00000
    567       5.6675     -0.00000
    568       5.6773     -0.00000
    569       5.6935     -0.00000
    570       5.6999     -0.00000
    571       5.7125     -0.00000
    572       5.7225     -0.00000
    573       5.7455     -0.00000
    574       5.7678     -0.00000
    575       5.7910     -0.00000
    576       5.8056     -0.00000
    577       5.8443     -0.00000
    578       5.8568     -0.00000
    579       5.8653     -0.00000
    580       5.8832     -0.00000
    581       5.8971     -0.00000
    582       5.9591     -0.00000
    583       5.9664     -0.00000
    584       6.0121     -0.00000
    585       6.0589     -0.00000
    586       6.0680     -0.00000
    587       6.0919     -0.00000
    588       6.1483     -0.00000
    589       6.1611     -0.00000
    590       6.1729     -0.00000
    591       6.1849     -0.00000
    592       6.1920     -0.00000
    593       6.2331     -0.00000
    594       6.2494     -0.00000
    595       6.2572     -0.00000
    596       6.2646     -0.00000
    597       6.2688     -0.00000
    598       6.3145     -0.00000
    599       6.3211     -0.00000
    600       6.3326     -0.00000
    601       6.3544     -0.00000
    602       6.3934     -0.00000
    603       6.3988     -0.00000
    604       6.4194     -0.00000
    605       6.4367     -0.00000
    606       6.5024     -0.00000
    607       6.5102     -0.00000
    608       6.5256     -0.00000
    609       6.5771     -0.00000
    610       6.5885     -0.00000
    611       6.5929     -0.00000
    612       6.5965     -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
-28.638  13.164   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.164   3.864  -0.000   0.007  -0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.323  -0.000   0.000   9.145   0.000  -0.000
  0.063   0.007  -0.000 -28.434  -0.000   0.000   9.216  -0.000
  0.000  -0.000   0.000  -0.000 -28.323  -0.000  -0.000   9.145
 -0.000  -0.000   9.145   0.000  -0.000   5.410  -0.000   0.000
 -0.026  -0.020   0.000   9.216  -0.000  -0.000   5.392   0.000
 -0.000  -0.000  -0.000  -0.000   9.145   0.000   0.000   5.410
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000   0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288   0.000  -0.000  -0.000   0.000  -0.166
 -0.000   0.000   0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   4.197   0.001  -0.001   0.000  -0.000  -1.942  -0.000   0.000
 -0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.019   0.000  -0.000   0.000  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000   0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000   0.000   0.358   0.000  -0.000  -0.000   4.017   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   4.311   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000   0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.995
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456735.97206456734.35629************   -36.08060   -32.83692   -50.00136
  Hartree489917.79521489885.59934************    -9.19401   -13.54973   -19.70518
  E(xc)   -4793.78375 -4793.64779 -4799.52393    -0.16614    -0.05719    -0.13588
  Local  ************************991836.71653    38.35371    42.14534    65.09432
  n-local  -100.49186  -100.61318  -139.58339     0.17049    -0.18956    -0.88604
  augment  4735.52896  4735.57128  4719.89228    -0.23859     0.33691     0.16727
  Kinetic 12692.52571 12683.60673 12681.65584     8.16030     3.80899     4.94295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.0005085    -49.5963882    -31.1344070      1.0051463     -0.3421623     -0.5239245
  in kB      -35.5969453    -35.3092392    -22.1655702      0.7155955     -0.2435962     -0.3729984
  external PRESSURE =     -31.0239182 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.257E-01 -.496E-02 0.575E+04   -.142E-01 0.746E-02 -.575E+04   -.470E-02 -.815E-03 -.636E+01   0.480E-01 0.212E-02 0.829E-02
   0.136E+02 0.246E+02 -.575E+04   -.134E+02 -.244E+02 0.574E+04   -.168E+00 0.442E-01 0.657E+01   0.404E-02 0.247E-01 0.730E-02
   -.120E+00 -.904E-01 0.257E+04   0.108E+00 0.938E-01 -.257E+04   -.777E-03 0.124E-03 -.524E+00   0.137E-01 0.579E-03 0.324E-01
   0.281E+01 -.241E+01 -.245E+04   -.275E+01 0.252E+01 0.245E+04   -.587E-01 -.706E-01 0.734E+00   0.236E-02 0.174E-01 -.531E-01
   -.219E+01 -.105E+01 -.790E+03   0.222E+01 0.106E+01 0.790E+03   -.831E-02 -.166E-02 -.112E+00   -.147E-01 0.125E-02 -.661E-02
   0.106E+01 0.971E+00 0.895E+03   -.104E+01 -.964E+00 -.895E+03   -.165E-01 -.184E-01 0.406E-01   -.145E-03 0.709E-02 0.172E-01
   -.632E+01 -.314E+00 -.422E+04   0.642E+01 0.272E+00 0.422E+04   0.136E-01 0.215E-01 -.162E+01   -.102E+00 0.740E-02 -.419E-01
   0.124E+00 0.608E-01 0.427E+04   -.115E+00 -.918E-01 -.428E+04   -.445E-02 -.678E-02 0.122E+01   0.360E-02 0.408E-01 0.350E-02
   -.205E-01 0.672E-01 0.575E+04   -.248E-01 -.107E+00 -.575E+04   -.142E-02 -.480E-02 -.635E+01   0.450E-01 0.390E-01 0.259E-02
   0.394E+02 0.147E+01 -.566E+04   -.401E+02 -.113E+01 0.566E+04   0.532E+00 -.509E+00 0.566E+00   -.699E-03 -.815E-03 -.431E-01
   0.310E-02 0.270E-01 0.257E+04   -.196E-01 -.461E-01 -.257E+04   -.678E-03 0.855E-02 -.512E+00   0.134E-01 0.118E-01 0.814E-02
   0.145E+01 -.199E+01 -.245E+04   -.128E+01 0.200E+01 0.245E+04   -.148E+00 -.143E-01 0.233E+00   0.116E-02 -.304E-02 -.323E-01
   -.501E+00 -.173E+01 -.790E+03   0.513E+00 0.176E+01 0.790E+03   -.163E-02 -.309E-01 -.189E+00   -.108E-01 0.857E-02 0.332E-02
   0.547E+00 -.237E-01 0.895E+03   -.563E+00 0.369E-01 -.895E+03   0.852E-02 -.118E-01 -.270E-01   0.129E-02 -.405E-03 0.151E-01
   -.720E+01 0.119E+01 -.420E+04   0.772E+01 -.867E+00 0.421E+04   -.353E+00 -.278E+00 -.150E+01   -.961E-01 0.434E-01 -.121E-01
   0.923E-01 0.817E-02 0.427E+04   -.933E-01 -.296E-02 -.428E+04   -.718E-02 -.319E-02 0.125E+01   0.622E-03 -.241E-02 -.292E-01
   -.405E-01 -.626E-01 0.575E+04   -.147E-01 0.994E-01 -.575E+04   0.354E-02 0.551E-02 -.636E+01   0.449E-01 -.411E-01 0.290E-02
   0.143E+02 -.182E+02 -.575E+04   -.142E+02 0.184E+02 0.574E+04   -.360E-01 -.319E+00 0.707E+01   -.364E-03 -.255E-01 0.416E-02
   -.153E+00 0.564E-01 0.257E+04   0.140E+00 -.405E-01 -.257E+04   -.284E-02 -.704E-02 -.514E+00   0.135E-01 -.124E-01 0.927E-02
   -.179E+00 0.619E+01 -.246E+04   0.207E+00 -.632E+01 0.245E+04   -.842E-02 0.700E-01 0.764E+00   0.810E-03 -.148E-01 -.600E-01
   -.207E+01 0.258E+01 -.790E+03   0.210E+01 -.260E+01 0.790E+03   -.169E-01 0.280E-01 -.185E+00   -.116E-01 -.991E-02 0.269E-02
   0.612E+00 -.885E+00 0.895E+03   -.588E+00 0.875E+00 -.895E+03   -.164E-01 0.140E-01 0.437E-01   0.400E-04 -.674E-02 0.170E-01
   -.136E+02 -.449E+01 -.421E+04   0.142E+02 0.417E+01 0.421E+04   -.344E+00 0.291E+00 -.151E+01   -.107E+00 -.456E-01 -.151E-01
   0.854E-01 -.642E-01 0.427E+04   -.825E-01 0.946E-01 -.428E+04   -.337E-02 0.835E-02 0.123E+01   0.316E-02 -.384E-01 0.592E-02
   0.126E+00 0.571E-03 0.575E+04   -.931E-01 -.257E-03 -.575E+04   0.542E-02 -.257E-02 -.633E+01   -.433E-01 0.270E-02 0.726E-02
   0.333E+00 0.143E+02 -.572E+04   -.413E+00 -.151E+02 0.572E+04   -.868E-01 0.620E+00 0.661E+01   0.878E-01 0.379E-01 0.573E-02
   0.227E+00 0.347E-01 0.257E+04   -.224E+00 -.362E-01 -.257E+04   0.137E-01 0.221E-02 -.504E+00   -.130E-01 0.598E-03 0.289E-01
   0.953E+00 -.351E+01 -.245E+04   -.978E+00 0.366E+01 0.244E+04   -.276E-01 -.150E+00 0.746E+00   0.253E-01 0.174E-01 0.641E-02
   0.723E+00 0.565E+00 -.789E+03   -.726E+00 -.564E+00 0.789E+03   -.514E-02 -.512E-02 -.175E+00   0.138E-01 0.804E-03 -.566E-02
   -.545E+00 0.793E+00 0.896E+03   0.545E+00 -.808E+00 -.896E+03   0.621E-02 -.549E-02 0.441E-01   -.262E-02 0.773E-02 0.365E-01
   0.201E+02 0.293E+01 -.421E+04   -.204E+02 -.302E+01 0.421E+04   0.746E-01 0.422E-01 -.154E+01   0.105E+00 0.900E-02 -.362E-01
   0.154E-01 0.343E-01 0.427E+04   0.288E-01 -.663E-01 -.428E+04   -.846E-04 -.137E-01 0.123E+01   -.488E-01 0.410E-01 0.424E-01
   0.142E+00 0.701E-01 0.575E+04   -.938E-01 -.110E+00 -.575E+04   -.737E-03 0.332E-02 -.637E+01   -.432E-01 0.354E-01 0.211E-02
   -.637E+01 0.819E+01 -.548E+04   0.621E+01 -.826E+01 0.548E+04   0.127E+00 0.382E-01 0.188E+01   0.677E-01 -.166E-02 -.216E-01
   0.149E+00 -.107E+00 0.258E+04   -.147E+00 0.762E-01 -.257E+04   0.289E-02 -.356E-02 -.535E+00   -.128E-01 0.116E-01 0.756E-02
   0.500E+01 0.656E+00 -.246E+04   -.510E+01 -.671E+00 0.246E+04   0.536E-01 0.240E-01 -.157E+00   0.307E-01 0.138E-03 0.232E-01
   -.117E+00 -.310E+01 -.786E+03   0.116E+00 0.308E+01 0.786E+03   -.232E-02 0.202E-01 -.108E+00   0.126E-01 0.113E-01 0.592E-02
   -.122E+00 -.409E-02 0.894E+03   0.134E+00 0.117E-01 -.894E+03   0.733E-02 -.406E-02 -.230E-01   -.334E-02 -.304E-03 0.341E-01
   0.497E+00 -.179E+02 -.419E+04   -.796E+00 0.186E+02 0.419E+04   0.139E+00 -.577E+00 -.139E+01   0.981E-01 0.393E-01 -.159E-01
   0.243E-01 0.231E-01 0.427E+04   0.186E-01 -.174E-01 -.428E+04   0.528E-02 0.491E-03 0.125E+01   -.462E-01 -.284E-02 0.100E-01
   0.153E+00 -.687E-01 0.575E+04   -.960E-01 0.110E+00 -.575E+04   -.601E-02 -.170E-02 -.637E+01   -.437E-01 -.381E-01 0.249E-02
   0.115E+02 -.291E+02 -.572E+04   -.116E+02 0.295E+02 0.572E+04   0.415E-01 -.438E+00 0.653E+01   0.844E-01 -.236E-01 0.497E-02
   0.168E+00 0.616E-01 0.258E+04   -.154E+00 -.376E-01 -.257E+04   0.163E-02 0.647E-02 -.534E+00   -.129E-01 -.122E-01 0.943E-02
   0.722E+01 0.280E+01 -.244E+04   -.733E+01 -.292E+01 0.244E+04   0.717E-01 0.124E+00 0.711E+00   0.293E-01 -.163E-01 0.417E-02
   -.278E+00 0.232E+01 -.789E+03   0.266E+00 -.231E+01 0.789E+03   0.992E-02 -.213E-01 -.117E+00   0.139E-01 -.125E-01 0.311E-02
   0.219E+00 -.796E+00 0.896E+03   -.223E+00 0.799E+00 -.896E+03   0.600E-02 0.110E-01 0.387E-01   -.309E-02 -.730E-02 0.367E-01
   0.196E+02 0.661E+01 -.419E+04   -.197E+02 -.741E+01 0.420E+04   -.660E-01 0.743E+00 -.150E+01   0.978E-01 -.443E-01 -.243E-01
   0.578E-01 -.529E-01 0.427E+04   -.209E-01 0.837E-01 -.428E+04   0.490E-02 0.130E-01 0.122E+01   -.487E-01 -.381E-01 0.451E-01
   -.976E-01 -.164E-01 0.575E+04   0.107E+00 0.998E-02 -.575E+04   0.948E-03 0.776E-03 -.635E+01   -.470E-02 0.260E-02 0.134E-01
   -.137E+02 -.144E+00 -.576E+04   0.137E+02 -.153E+00 0.576E+04   0.803E-01 0.161E+00 0.651E+01   -.894E-01 0.348E-01 0.672E-02
   -.116E+00 -.131E+00 0.257E+04   0.115E+00 0.130E+00 -.257E+04   -.888E-02 -.377E-02 -.503E+00   -.644E-03 0.712E-03 0.599E-01
   -.249E+01 -.514E+01 -.245E+04   0.251E+01 0.519E+01 0.245E+04   0.104E-01 -.358E-01 0.816E+00   -.275E-01 0.166E-01 0.431E-02
   0.139E+01 -.845E+00 -.786E+03   -.140E+01 0.857E+00 0.786E+03   0.302E-02 -.120E-01 -.170E+00   0.881E-03 0.205E-03 0.216E-01
   -.477E+00 0.428E+00 0.896E+03   0.456E+00 -.420E+00 -.896E+03   0.105E-01 -.145E-01 0.506E-01   0.269E-02 0.641E-02 0.381E-01
   -.149E+02 -.904E+01 -.420E+04   0.149E+02 0.911E+01 0.420E+04   -.687E-01 -.214E-01 -.164E+01   -.763E-03 -.950E-03 0.414E-01
   -.131E+00 0.215E-01 0.427E+04   0.858E-01 -.507E-01 -.428E+04   -.236E-03 -.549E-02 0.123E+01   0.451E-01 0.434E-01 0.462E-01
   -.116E+00 0.753E-01 0.575E+04   0.119E+00 -.110E+00 -.575E+04   0.999E-03 -.393E-02 -.635E+01   -.174E-02 0.386E-01 0.771E-02
   -.408E+02 0.169E+01 -.571E+04   0.412E+02 -.175E+01 0.571E+04   -.231E+00 0.111E+00 0.701E+01   -.727E-01 -.158E-02 0.154E-01
   -.167E+00 -.367E-01 0.257E+04   0.174E+00 0.209E-01 -.257E+04   0.392E-02 0.300E-02 -.526E+00   -.610E-03 0.119E-01 0.365E-01
   -.643E+01 0.313E+01 -.244E+04   0.640E+01 -.316E+01 0.244E+04   0.935E-01 0.271E-01 0.704E+00   -.310E-01 0.664E-03 0.247E-01
   0.112E+00 -.230E+01 -.789E+03   -.137E+00 0.232E+01 0.789E+03   0.137E-01 -.137E-01 -.145E+00   -.152E-02 0.812E-02 0.275E-01
   -.316E+00 0.664E+00 0.895E+03   0.323E+00 -.667E+00 -.895E+03   -.180E-01 0.685E-03 0.231E-01   0.190E-02 -.562E-03 0.323E-01
   -.505E+00 0.137E+02 -.421E+04   0.684E-01 -.134E+02 0.421E+04   0.402E+00 -.372E+00 -.150E+01   0.175E-02 0.285E-01 0.523E-01
   -.124E+00 0.515E-01 0.427E+04   0.745E-01 -.519E-01 -.428E+04   0.405E-02 0.285E-02 0.122E+01   0.456E-01 -.236E-02 0.103E-01
   -.112E+00 -.649E-01 0.575E+04   0.111E+00 0.998E-01 -.575E+04   0.714E-03 0.495E-02 -.635E+01   -.112E-02 -.412E-01 0.806E-02
   -.262E+02 -.818E+00 -.576E+04   0.262E+02 0.112E+01 0.576E+04   0.111E+00 -.104E+00 0.645E+01   -.892E-01 -.390E-01 0.529E-02
   -.125E-01 0.175E+00 0.258E+04   0.194E-01 -.154E+00 -.257E+04   0.728E-04 -.547E-02 -.527E+00   -.664E-03 -.127E-01 0.380E-01
   -.858E+01 0.888E+00 -.244E+04   0.866E+01 -.905E+00 0.244E+04   -.229E-01 0.351E-01 0.832E+00   -.295E-01 -.162E-01 0.628E-02
   0.222E+01 0.333E+01 -.784E+03   -.224E+01 -.335E+01 0.784E+03   0.117E-01 0.125E-01 -.129E+00   -.138E-02 -.842E-02 0.293E-01
   -.786E+00 -.106E+01 0.897E+03   0.775E+00 0.105E+01 -.897E+03   0.803E-02 0.148E-01 0.410E-01   0.298E-02 -.581E-02 0.376E-01
   -.429E+00 0.111E+01 -.418E+04   0.227E+00 -.122E+01 0.418E+04   0.238E+00 0.211E+00 -.145E+01   -.161E-02 -.380E-01 0.535E-01
   -.152E+00 -.753E-01 0.427E+04   0.103E+00 0.103E+00 -.428E+04   -.976E-03 0.472E-02 0.123E+01   0.456E-01 -.410E-01 0.483E-01
   0.837E+01 -.402E+01 -.428E+03   -.840E+01 0.429E+01 0.430E+03   0.197E-01 -.186E+00 -.204E+01   -.286E-03 -.314E-03 0.257E-02
   -.991E+01 0.630E+02 -.384E+03   0.110E+02 -.699E+02 0.388E+03   -.835E+00 0.651E+01 -.332E+01   0.283E-02 -.319E-02 -.232E-02
   0.484E+02 -.380E+02 -.384E+03   -.534E+02 0.416E+02 0.387E+03   0.517E+01 -.368E+01 -.287E+01   0.101E-02 0.247E-02 -.224E-02
   -.281E+02 -.121E+02 -.197E+04   0.396E+02 0.200E+02 0.196E+04   -.121E+02 -.749E+01 0.838E+01   0.151E-01 0.193E-01 -.408E-01
 -----------------------------------------------------------------------------------------------
   0.732E+01 0.518E+01 0.101E+02   -.237E-11 0.320E-12 0.227E-11   -.733E+01 -.521E+01 -.108E+02   0.851E-02 0.236E-01 0.681E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.003360      0.003873      1.624626
      2.37696      2.39522     17.79923        -0.034897      0.258966      0.033352
      0.79509      0.79509      9.97546         0.000819      0.004104      0.160074
      2.38599      2.38438     14.75414        -0.001173      0.057722     -0.067042
      0.79516      0.79478     13.18255         0.010740      0.005168     -0.145609
      2.38528      2.38528     11.56565         0.004930     -0.004054      0.133538
      0.79606      0.79228     16.40022         0.012265     -0.012430     -0.232978
      2.38528      2.38528      8.38528         0.008141      0.003036     -1.650885
      0.79509      3.97546      6.79509        -0.001737     -0.005407      1.635820
      2.36998      5.55023     17.88334        -0.106682     -0.175118     -0.312377
      0.79509      3.97546      9.97546        -0.003746      0.001315      0.131647
      2.38980      5.56424     14.74614         0.021024     -0.005202      0.080616
      0.79341      3.97434     13.17716        -0.001013      0.009608     -0.120776
      2.38528      5.56565     11.56565        -0.005509      0.001067      0.100000
      0.78753      3.97234     16.39377         0.074270      0.084153     -0.078261
      2.38528      5.56565      8.38528        -0.007596     -0.000312     -1.651980
      0.79509      7.15583      6.79509        -0.006744      0.001232      1.637199
      2.38471      8.74661     17.81163        -0.003853     -0.130940      0.019139
      0.79509      7.15583      9.97546        -0.003153     -0.003459      0.142608
      2.38640      8.74640     14.75589         0.020211     -0.078890     -0.066584
      0.79448      7.15667     13.17728         0.007533     -0.011048     -0.127999
      2.38528      8.74602     11.56565         0.006933     -0.002788      0.126006
      0.80076      7.15508     16.39742         0.155865     -0.078132     -0.041910
      2.38528      8.74602      8.38528         0.002632      0.000400     -1.652176
      3.97546      0.79509      6.79509        -0.004598      0.000514      1.645323
      5.55747      2.34235     17.79060        -0.078786     -0.099598      0.107560
      3.97546      0.79509      9.97546         0.003609      0.001364      0.127359
      5.56620      2.38673     14.75736        -0.027263      0.018453     -0.076419
      3.97582      0.79478     13.18004         0.005331     -0.003329     -0.137953
      5.56565      2.38528     11.56565         0.002672     -0.011780      0.127090
      3.96976      0.79066     16.40098        -0.033774     -0.033916     -0.273500
      5.56565      2.38528      8.38528        -0.004653     -0.004635     -1.656917
      3.97546      3.97546      6.79509         0.004030     -0.001051      1.630037
      5.61379      5.60460     17.94679         0.035413     -0.036160      0.080372
      3.97546      3.97546      9.97546        -0.007796     -0.022821      0.133355
      5.56725      5.56549     14.76395        -0.022217      0.009401     -0.039787
      3.97704      3.97337     13.17363         0.009115      0.013608     -0.087731
      5.56565      5.56565     11.56565         0.015558      0.003327      0.159180
      3.97686      3.97229     16.39105        -0.061879      0.097745      0.015371
      5.56565      5.56565      8.38528         0.001954      0.003414     -1.662421
      3.97546      7.15583      6.79509         0.007653      0.001815      1.629586
      5.58508      8.77292     17.79062         0.099355      0.015572      0.077821
      3.97546      7.15583      9.97546         0.002771      0.018365      0.137094
      5.56591      8.74583     14.75993        -0.010211     -0.015208     -0.090236
      3.97572      7.15806     13.17495         0.012256     -0.018767     -0.088150
      5.56565      8.74602     11.56565        -0.000380      0.006269      0.140124
      3.98680      7.14255     16.40170        -0.059797     -0.092906      0.033697
      5.56565      8.74602      8.38528        -0.006908      0.005709     -1.654393
      7.15583      0.79509      6.79509         0.005986     -0.002928      1.629581
      8.74777      2.36800     17.81820         0.072321     -0.100709      0.027252
      7.15583      0.79509      9.97546        -0.010742     -0.003459      0.150204
      8.74378      2.38340     14.75481         0.005876      0.025325     -0.073383
      7.15552      0.79564     13.18120        -0.013407      0.000204     -0.148503
      8.74602      2.38528     11.56565        -0.007576     -0.000399      0.127684
      7.15807      0.79866     16.39876         0.009786      0.046099     -0.305501
      8.74602      2.38528      8.38528         0.000137      0.008759     -1.657884
      7.15583      3.97546      6.79509         0.001520      0.000259      1.638954
      8.74901      5.57048     17.77534         0.007965      0.050482      0.115997
      7.15583      3.97546      9.97546         0.010907     -0.000904      0.144311
      8.74200      5.56559     14.75903         0.029653      0.001983     -0.079976
      7.15531      3.97452     13.17858        -0.013141      0.015632     -0.101598
      8.74602      5.56565     11.56565        -0.008416     -0.003011      0.138164
      7.14444      3.98404     16.40867        -0.032566     -0.013168     -0.196852
      8.74602      5.56565      8.38528         0.000198      0.000135     -1.654352
      7.15583      7.15583      6.79509        -0.001290     -0.001307      1.640745
      8.74261      8.77397     17.81147         0.001821      0.156562      0.033904
      7.15583      7.15583      9.97546         0.006343      0.001971      0.119308
      8.74662      8.74925     14.75005         0.031357      0.001677     -0.086722
      7.15590      7.15659     13.17573        -0.010092     -0.015122     -0.111263
      8.74602      8.74602     11.56565         0.000242      0.002402      0.127257
      7.17113      7.17202     16.39015         0.034194      0.058553     -0.241929
      8.74602      8.74602      8.38528        -0.003556     -0.008946     -1.658825
      2.38894      5.72419     19.63944        -0.010879      0.086539      0.234506
      5.61324      4.65925     20.37275         0.234658     -0.409943      0.536189
      4.74307      6.08566     20.34672         0.151101     -0.085376      0.109787
      5.50461      5.54941     19.90737        -0.526474      0.410445     -0.409572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000495     -0.005177     -0.042962


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.0533837530 eV

  energy  without entropy=     -906.1193416268  energy(sigma->0) =     -906.07536971
 
 d Force = 0.3418463E-01[-0.147E-03, 0.685E-01]  d Energy = 0.3363072E-01 0.554E-03
 d Force = 0.3743126E+03[ 0.374E+03, 0.375E+03]  d Ewald  = 0.3743122E+03 0.373E-03


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



 eigenvalue-minimisations  : 47556
 total energy-change (2. order) : 0.1418011E+00  (-0.1839569E+01)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8134361 magnetization 

  free energy =  -0.905911582119E+03  energy without entropy=  -0.905979537096E+03


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------



 eigenvalue-minimisations  : 52136
 total energy-change (2. order) :-0.4442335E+00  (-0.2932836E+00)
 number of electron    1015.9998710 magnetization 
 augmentation part      306.8172676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2267
  0.2267

  free energy =  -0.906355815658E+03  energy without entropy=  -0.906356515702E+03


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




----------------------------------------- Iteration   10(   3)  ---------------------------------------



 eigenvalue-minimisations  : 57480
 total energy-change (2. order) : 0.2120663E+00  (-0.1064197E+00)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8089121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3583
  0.6411  0.0756

  free energy =  -0.906143749389E+03  energy without entropy=  -0.906223023892E+03


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60648
 total energy-change (2. order) : 0.1762937E-01  (-0.1428798E-01)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8291837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  0.8037  0.0750  0.4228

  free energy =  -0.906126120014E+03  energy without entropy=  -0.906187631041E+03


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




----------------------------------------- Iteration   10(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59512
 total energy-change (2. order) : 0.9757458E-02  (-0.4652631E-02)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8166904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  1.0967  1.0967  0.0749  0.2464

  free energy =  -0.906116362557E+03  energy without entropy=  -0.906182612240E+03


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




----------------------------------------- Iteration   10(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59480
 total energy-change (2. order) :-0.3664416E-02  (-0.3179323E-02)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8208398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  1.5682  1.0675  0.0749  0.3295  0.2272

  free energy =  -0.906120026973E+03  energy without entropy=  -0.906182445287E+03


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




----------------------------------------- Iteration   10(   7)  ---------------------------------------



 eigenvalue-minimisations  : 59208
 total energy-change (2. order) : 0.5669976E-02  (-0.1771670E-02)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8184423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  1.8014  1.0204  0.5921  0.0749  0.3032  0.2244

  free energy =  -0.906114356997E+03  energy without entropy=  -0.906178391496E+03


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




----------------------------------------- Iteration   10(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58104
 total energy-change (2. order) : 0.9244264E-04  (-0.2982125E-03)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8194327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  1.9590  1.0337  1.0337  0.0749  0.3696  0.2225  0.2993

  free energy =  -0.906114264555E+03  energy without entropy=  -0.906178885617E+03


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




----------------------------------------- Iteration   10(   9)  ---------------------------------------



 eigenvalue-minimisations  : 56464
 total energy-change (2. order) : 0.2103645E-04  (-0.5329562E-04)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8196560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  1.9845  1.1849  1.1849  0.6321  0.0749  0.2240  0.3737  0.3025

  free energy =  -0.906114243518E+03  energy without entropy=  -0.906178961244E+03


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




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



 eigenvalue-minimisations  : 56448
 total energy-change (2. order) :-0.1514336E-04  (-0.2324226E-04)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8196897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1593  1.2632  1.2632  0.8315  0.0749  0.4306  0.2237  0.2967  0.3369

  free energy =  -0.906114258661E+03  energy without entropy=  -0.906179019835E+03


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




----------------------------------------- Iteration   10(  11)  ---------------------------------------



 eigenvalue-minimisations  : 53048
 total energy-change (2. order) : 0.9455165E-05  (-0.1421049E-04)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8196756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.4313  1.2768  1.2768  0.8687  0.8687  0.0749  0.2237  0.3756  0.3075  0.2887

  free energy =  -0.906114249206E+03  energy without entropy=  -0.906178891204E+03


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




----------------------------------------- Iteration   10(  12)  ---------------------------------------



 eigenvalue-minimisations  : 40400
 total energy-change (2. order) :-0.9823067E-05  (-0.3467239E-05)
 number of electron    1015.9998709 magnetization 
 augmentation part      306.8196756 magnetization 

  free energy =  -0.906114259029E+03  energy without entropy=  -0.906178738886E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1396       2 -67.9906       3 -68.2104       4 -68.2224       5 -68.1577
       6 -68.1842       7 -68.0184       8 -68.1005       9 -68.1400      10 -67.8879
      11 -68.2091      12 -68.1910      13 -68.1510      14 -68.1794      15 -67.9812
      16 -68.0989      17 -68.1387      18 -68.0006      19 -68.2076      20 -68.2199
      21 -68.1498      22 -68.1851      23 -67.9990      24 -68.1002      25 -68.1401
      26 -67.9444      27 -68.2112      28 -68.2200      29 -68.1492      30 -68.1855
      31 -68.0099      32 -68.1011      33 -68.1374      34 -68.1993      35 -68.2047
      36 -68.1799      37 -68.1546      38 -68.1800      39 -67.9839      40 -68.0992
      41 -68.1364      42 -67.9558      43 -68.2041      44 -68.2217      45 -68.1522
      46 -68.1843      47 -67.9961      48 -68.1014      49 -68.1412      50 -67.9884
      51 -68.2101      52 -68.2210      53 -68.1535      54 -68.1871      55 -67.9895
      56 -68.1007      57 -68.1385      58 -67.9921      59 -68.2065      60 -68.2165
      61 -68.1514      62 -68.1828      63 -67.9967      64 -68.1003      65 -68.1399
      66 -67.9869      67 -68.2091      68 -68.2233      69 -68.1532      70 -68.1864
      71 -67.9858      72 -68.1010      73 -31.3105      74 -35.9870      75 -35.8164
      76 -65.5286
 
 
 
 E-fermi :   3.8445     XC(G=0):  -8.0190     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2388      2.00000
      2     -70.2083      2.00000
      3     -70.1911      2.00000
      4     -70.1900      2.00000
      5     -70.1888      2.00000
      6     -70.1867      2.00000
      7     -70.1788      2.00000
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     10     -70.1734      2.00000
     11     -70.1702      2.00000
     12     -70.1696      2.00000
     13     -70.1621      2.00000
     14     -70.1620      2.00000
     15     -70.1605      2.00000
     16     -70.1589      2.00000
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     18     -70.1487      2.00000
     19     -70.1411      2.00000
     20     -70.1360      2.00000
     21     -70.1291      2.00000
     22     -70.1289      2.00000
     23     -70.1281      2.00000
     24     -70.1264      2.00000
     25     -70.1262      2.00000
     26     -70.1258      2.00000
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     28     -70.1200      2.00000
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     30     -70.0917      2.00000
     31     -70.0907      2.00000
     32     -70.0896      2.00000
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     35     -70.0837      2.00000
     36     -70.0830      2.00000
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     38     -70.0799      2.00000
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     40     -70.0787      2.00000
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     48     -70.0348      2.00000
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     56     -69.9972      2.00000
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     60     -69.9701      2.00000
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     62     -69.9491      2.00000
     63     -69.9448      2.00000
     64     -69.9367      2.00000
     65     -69.9087      2.00000
     66     -69.9031      2.00000
     67     -69.9024      2.00000
     68     -69.8974      2.00000
     69     -69.8836      2.00000
     70     -69.8714      2.00000
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     73     -34.9486      2.00000
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    180     -34.2465      2.00000
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    192     -34.1981      2.00000
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 k-point    17 :      -0.2000    0.0000    0.3333
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    492       3.5038      2.03682
    493       3.5112      2.04006
    494       3.5148      2.04171
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    514       3.9803      0.09505
    515       3.9946      0.04724
    516       4.1715     -0.04292
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    518       4.2835     -0.00810
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    522       4.3730     -0.00120
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.163   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.163   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.319   0.000   0.000   9.143  -0.000  -0.000
  0.063   0.007   0.000 -28.431  -0.000  -0.000   9.213  -0.000
  0.000  -0.000   0.000  -0.000 -28.320  -0.000  -0.000   9.143
 -0.000  -0.000   9.143  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
 -0.000   0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000   0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000   0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   4.197   0.001  -0.001   0.000  -0.000  -1.941  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.019   0.000  -0.001   0.000  -0.000  -1.874  -0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.357   0.000  -0.001  -0.000   4.017  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
 -0.000  -0.000  -0.044   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.994
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457465.32162457459.14497************   -37.16222   -31.96450   -52.03829
  Hartree490651.61424490615.43003************    -8.72237   -13.12726   -19.95594
  E(xc)   -4793.88401 -4793.74125 -4799.55549    -0.18037    -0.05749    -0.14314
  Local  ************************993293.95310    38.58217    41.02917    67.51548
  n-local  -100.22951  -100.29840  -138.42406     0.20327    -0.16243    -0.94847
  augment  4735.54569  4735.58591  4719.88026    -0.27730     0.36154     0.17767
  Kinetic 12692.98785 12683.83247 12681.20744     8.59497     3.85402     4.76663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.8157610    -49.8856665    -29.4404112      1.0381551     -0.0669446     -0.6260718
  in kB      -35.4654177    -35.5151856    -20.9595610      0.7390955     -0.0476600     -0.4457203
  external PRESSURE =     -30.6467214 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E-01 0.507E-03 0.576E+04   -.435E-02 0.112E-01 -.575E+04   -.358E-02 -.148E-02 -.636E+01   0.421E-01 -.613E-02 0.165E-01
   0.112E+02 0.434E+02 -.575E+04   -.111E+02 -.431E+02 0.575E+04   -.173E+00 -.664E-01 0.652E+01   0.526E-01 0.140E-01 0.760E-02
   -.195E+00 -.109E+00 0.258E+04   0.182E+00 0.115E+00 -.258E+04   -.181E-02 0.256E-03 -.525E+00   0.151E-01 -.109E-02 -.743E-02
   0.167E+01 -.840E+00 -.245E+04   -.162E+01 0.944E+00 0.245E+04   -.616E-01 -.700E-01 0.713E+00   0.209E-01 0.118E-01 -.137E-01
   -.337E+01 -.109E+01 -.787E+03   0.340E+01 0.109E+01 0.787E+03   -.212E-01 -.986E-02 -.118E+00   0.132E-01 0.228E-02 -.386E-01
   0.854E+00 0.353E+00 0.898E+03   -.832E+00 -.341E+00 -.897E+03   -.162E-01 -.130E-01 0.356E-01   0.197E-02 0.815E-03 -.228E-01
   -.115E+02 0.102E+00 -.422E+04   0.115E+02 -.158E+00 0.422E+04   0.403E-01 0.247E-01 -.156E+01   0.407E-01 0.272E-01 -.208E-01
   0.123E+00 0.351E-01 0.428E+04   -.108E+00 -.184E-01 -.428E+04   -.508E-02 -.438E-02 0.122E+01   -.896E-03 -.835E-02 0.311E-02
   -.162E-01 0.841E-01 0.576E+04   -.144E-01 -.882E-01 -.575E+04   -.230E-02 -.470E-02 -.635E+01   0.318E-01 0.311E-02 0.170E-01
   0.395E+02 -.445E+01 -.568E+04   -.402E+02 0.478E+01 0.568E+04   0.584E+00 -.499E+00 0.556E+00   0.440E-01 -.205E-01 0.672E-02
   -.108E+00 -.900E-01 0.258E+04   0.914E-01 0.807E-01 -.258E+04   0.117E-02 0.925E-02 -.510E+00   0.129E-01 0.613E-03 -.505E-02
   0.153E+01 -.266E+01 -.245E+04   -.140E+01 0.269E+01 0.245E+04   -.147E+00 -.208E-01 0.171E+00   0.245E-01 -.742E-02 -.164E-01
   -.136E+01 -.274E+01 -.787E+03   0.134E+01 0.279E+01 0.787E+03   0.131E-01 -.306E-01 -.167E+00   0.194E-01 0.131E-02 -.323E-01
   0.163E+00 0.461E-01 0.896E+03   -.179E+00 -.326E-01 -.896E+03   0.121E-01 -.124E-01 -.172E-01   0.233E-02 -.609E-03 -.196E-01
   0.617E+01 0.553E+01 -.421E+04   -.590E+01 -.521E+01 0.421E+04   -.387E+00 -.309E+00 -.149E+01   0.424E-01 -.328E-02 -.485E-02
   0.770E-01 0.900E-02 0.428E+04   -.705E-01 -.111E-01 -.428E+04   -.602E-02 -.329E-02 0.125E+01   -.856E-02 0.601E-02 0.574E-02
   -.432E-01 -.875E-01 0.576E+04   -.142E-02 0.770E-01 -.575E+04   0.374E-02 0.592E-02 -.635E+01   0.327E-01 0.304E-02 0.160E-01
   0.119E+02 -.297E+02 -.576E+04   -.120E+02 0.299E+02 0.575E+04   -.175E-01 -.275E+00 0.713E+01   0.619E-01 0.539E-02 0.789E-02
   -.295E+00 0.192E+00 0.258E+04   0.280E+00 -.189E+00 -.258E+04   -.164E-02 -.675E-02 -.513E+00   0.128E-01 0.512E-03 -.945E-02
   -.695E+00 0.531E+01 -.246E+04   0.697E+00 -.545E+01 0.246E+04   -.107E-01 0.820E-01 0.740E+00   0.228E-01 -.509E-02 -.296E-01
   -.282E+01 0.364E+01 -.788E+03   0.283E+01 -.369E+01 0.788E+03   0.873E-03 0.258E-01 -.153E+00   0.156E-01 -.348E-02 -.360E-01
   0.416E+00 -.328E+00 0.897E+03   -.390E+00 0.315E+00 -.897E+03   -.149E-01 0.653E-02 0.402E-01   0.203E-02 -.198E-03 -.257E-01
   -.171E+01 -.105E+02 -.422E+04   0.205E+01 0.102E+02 0.422E+04   -.404E+00 0.322E+00 -.148E+01   0.389E-01 -.240E-01 -.266E-01
   0.808E-01 -.374E-01 0.428E+04   -.737E-01 0.293E-01 -.428E+04   -.347E-02 0.642E-02 0.123E+01   -.103E-02 0.229E-02 -.330E-02
   0.132E+00 0.793E-02 0.576E+04   -.103E+00 0.294E-02 -.575E+04   0.508E-02 -.283E-02 -.633E+01   -.392E-01 -.606E-02 0.151E-01
   -.223E+01 0.154E+02 -.573E+04   0.224E+01 -.162E+02 0.572E+04   -.596E-01 0.655E+00 0.664E+01   -.325E-01 -.416E-02 0.167E-01
   0.360E+00 0.134E-01 0.258E+04   -.355E+00 -.128E-01 -.258E+04   0.147E-01 0.178E-02 -.504E+00   -.151E-01 -.105E-02 -.782E-02
   0.324E+01 -.560E+01 -.245E+04   -.323E+01 0.578E+01 0.245E+04   -.398E-01 -.155E+00 0.724E+00   -.217E-01 0.338E-02 0.381E-02
   0.205E+01 0.393E+00 -.786E+03   -.206E+01 -.391E+00 0.786E+03   -.685E-02 -.645E-02 -.171E+00   -.210E-02 0.159E-02 -.224E-01
   -.447E+00 -.251E-01 0.899E+03   0.451E+00 0.195E-01 -.899E+03   0.738E-02 -.142E-02 0.370E-01   -.102E-01 0.755E-03 -.144E-01
   0.208E+02 0.292E+01 -.421E+04   -.209E+02 -.301E+01 0.421E+04   0.707E-01 0.556E-01 -.141E+01   0.315E-01 0.197E-01 0.326E-01
   0.331E-01 -.574E-02 0.428E+04   0.361E-02 0.198E-01 -.428E+04   0.283E-03 -.121E-01 0.123E+01   -.402E-01 -.704E-02 0.347E-01
   0.142E+00 0.894E-01 0.576E+04   -.101E+00 -.877E-01 -.575E+04   -.283E-04 0.305E-02 -.636E+01   -.376E-01 -.575E-02 0.170E-01
   -.157E+02 0.617E+01 -.549E+04   0.156E+02 -.624E+01 0.549E+04   0.117E+00 0.907E-02 0.188E+01   -.373E-01 -.897E-02 0.119E-01
   0.254E+00 -.280E+00 0.258E+04   -.253E+00 0.257E+00 -.258E+04   0.281E-02 -.198E-02 -.529E+00   -.141E-01 -.785E-03 0.738E-03
   0.432E+01 0.359E+00 -.246E+04   -.435E+01 -.383E+00 0.246E+04   0.436E-01 0.353E-01 -.180E+00   -.269E-01 0.153E-02 -.858E-02
   0.663E+00 -.407E+01 -.785E+03   -.651E+00 0.406E+01 0.785E+03   -.181E-01 0.253E-01 -.845E-01   -.585E-02 0.445E-02 -.133E-01
   0.195E+00 0.158E+00 0.896E+03   -.164E+00 -.152E+00 -.896E+03   0.210E-02 -.466E-02 -.196E-01   -.941E-02 0.850E-03 -.120E-01
   -.999E+01 -.948E+01 -.420E+04   0.986E+01 0.101E+02 0.420E+04   0.171E+00 -.621E+00 -.142E+01   0.118E-01 -.927E-02 0.268E-01
   0.539E-01 0.337E-01 0.428E+04   -.218E-01 -.356E-01 -.428E+04   0.379E-02 0.711E-03 0.125E+01   -.319E-01 0.533E-02 0.377E-01
   0.158E+00 -.949E-01 0.576E+04   -.106E+00 0.848E-01 -.575E+04   -.596E-02 -.182E-02 -.637E+01   -.385E-01 0.118E-01 0.159E-01
   0.144E+02 -.311E+02 -.573E+04   -.142E+02 0.316E+02 0.572E+04   0.472E-01 -.469E+00 0.650E+01   -.310E-01 0.142E-01 0.962E-02
   0.306E+00 0.249E+00 0.258E+04   -.291E+00 -.238E+00 -.258E+04   0.179E-02 0.564E-02 -.528E+00   -.140E-01 0.187E-02 -.342E-02
   0.988E+01 0.480E+01 -.245E+04   -.998E+01 -.494E+01 0.245E+04   0.867E-01 0.118E+00 0.688E+00   -.151E-01 -.434E-02 -.416E-02
   0.579E+00 0.343E+01 -.788E+03   -.586E+00 -.342E+01 0.788E+03   -.799E-03 -.315E-01 -.956E-01   -.146E-02 -.596E-02 -.157E-01
   0.533E+00 -.124E+00 0.899E+03   -.534E+00 0.120E+00 -.899E+03   0.516E-02 0.764E-02 0.304E-01   -.887E-02 -.162E-02 -.141E-01
   0.132E+02 -.240E+01 -.421E+04   -.131E+02 0.168E+01 0.421E+04   -.437E-01 0.803E+00 -.152E+01   0.235E-01 -.113E-01 0.122E-01
   0.897E-01 -.222E-01 0.428E+04   -.602E-01 0.158E-01 -.428E+04   0.503E-02 0.111E-01 0.122E+01   -.407E-01 0.170E-02 0.293E-01
   -.100E+00 -.146E-01 0.576E+04   0.108E+00 0.161E-01 -.575E+04   0.576E-03 0.834E-03 -.635E+01   -.291E-02 -.517E-02 0.201E-01
   -.859E+01 -.494E+01 -.577E+04   0.864E+01 0.454E+01 0.576E+04   0.388E-01 0.241E+00 0.647E+01   -.200E-01 0.170E-01 0.135E-01
   -.175E+00 -.196E+00 0.258E+04   0.172E+00 0.196E+00 -.258E+04   -.789E-02 -.428E-02 -.502E+00   -.458E-04 -.119E-02 0.142E-01
   -.372E+01 -.856E+01 -.246E+04   0.373E+01 0.864E+01 0.245E+04   0.222E-01 -.362E-01 0.786E+00   0.371E-03 0.283E-02 -.315E-01
   0.117E+01 -.109E+01 -.782E+03   -.118E+01 0.111E+01 0.782E+03   0.120E-01 -.922E-02 -.194E+00   -.111E-01 -.220E-02 -.290E-01
   -.362E+00 -.145E+00 0.898E+03   0.336E+00 0.164E+00 -.898E+03   0.711E-02 -.139E-01 0.385E-01   0.819E-02 0.325E-03 -.223E-01
   -.112E+02 -.102E+02 -.420E+04   0.113E+02 0.102E+02 0.420E+04   -.794E-01 -.378E-01 -.156E+01   -.720E-01 0.147E-01 0.104E-01
   -.144E+00 -.789E-02 0.428E+04   0.105E+00 0.207E-01 -.428E+04   -.942E-03 -.444E-02 0.123E+01   0.410E-01 0.414E-03 0.350E-01
   -.122E+00 0.887E-01 0.576E+04   0.116E+00 -.908E-01 -.575E+04   0.129E-02 -.214E-02 -.635E+01   0.585E-02 0.372E-02 0.205E-01
   -.354E+02 0.142E+01 -.572E+04   0.356E+02 -.147E+01 0.571E+04   -.158E+00 0.127E+00 0.700E+01   -.696E-02 -.169E-01 0.126E-01
   -.168E+00 -.132E+00 0.258E+04   0.174E+00 0.130E+00 -.258E+04   0.247E-02 0.213E-02 -.524E+00   0.122E-02 0.159E-02 0.159E-01
   -.606E+01 0.284E+01 -.245E+04   0.598E+01 -.287E+01 0.245E+04   0.106E+00 0.423E-01 0.694E+00   0.258E-02 -.601E-03 -.351E-01
   0.264E-01 -.277E+01 -.788E+03   -.322E-01 0.281E+01 0.788E+03   0.122E-01 -.257E-01 -.157E+00   -.136E-01 0.133E-02 -.310E-01
   -.229E+00 0.841E+00 0.897E+03   0.222E+00 -.846E+00 -.897E+03   -.175E-01 -.930E-05 0.192E-01   0.700E-02 0.732E-03 -.241E-01
   -.391E+01 0.173E+02 -.421E+04   0.357E+01 -.170E+02 0.421E+04   0.440E+00 -.375E+00 -.145E+01   -.554E-01 -.173E-01 0.140E-01
   -.138E+00 0.659E-01 0.428E+04   0.920E-01 -.731E-01 -.428E+04   0.490E-02 0.240E-02 0.122E+01   0.405E-01 0.543E-02 0.302E-01
   -.114E+00 -.803E-01 0.576E+04   0.107E+00 0.747E-01 -.575E+04   0.722E-03 0.298E-02 -.635E+01   0.587E-02 0.148E-02 0.197E-01
   -.266E+02 0.464E+01 -.577E+04   0.264E+02 -.429E+01 0.576E+04   0.106E+00 -.167E+00 0.639E+01   -.311E-01 0.384E-02 0.554E-02
   -.394E-02 0.336E+00 0.258E+04   0.111E-01 -.332E+00 -.258E+04   -.241E-02 -.495E-02 -.525E+00   0.115E-02 -.423E-03 0.130E-01
   -.108E+02 0.441E+01 -.244E+04   0.109E+02 -.446E+01 0.244E+04   -.300E-01 0.292E-01 0.816E+00   -.733E-02 -.205E-02 -.447E-01
   0.196E+01 0.403E+01 -.782E+03   -.196E+01 -.408E+01 0.782E+03   0.221E-01 0.339E-01 -.133E+00   -.144E-01 0.502E-03 -.285E-01
   -.919E+00 -.673E+00 0.900E+03   0.906E+00 0.659E+00 -.900E+03   0.703E-02 0.152E-01 0.272E-01   0.677E-02 -.106E-02 -.226E-01
   -.251E+01 0.169E+01 -.418E+04   0.240E+01 -.186E+01 0.418E+04   0.219E+00 0.176E+00 -.137E+01   -.616E-01 0.254E-02 -.822E-02
   -.178E+00 -.589E-01 0.428E+04   0.134E+00 0.523E-01 -.428E+04   -.154E-02 0.436E-02 0.123E+01   0.417E-01 -.585E-02 0.295E-01
   0.835E+01 -.456E+01 -.428E+03   -.840E+01 0.485E+01 0.430E+03   0.885E-02 -.199E+00 -.202E+01   0.237E-02 -.909E-03 -.351E-04
   -.131E+02 0.605E+02 -.383E+03   0.144E+02 -.665E+02 0.387E+03   -.116E+01 0.610E+01 -.344E+01   -.874E-03 -.305E-04 0.795E-03
   0.464E+02 -.393E+02 -.384E+03   -.515E+02 0.432E+02 0.388E+03   0.504E+01 -.388E+01 -.314E+01   0.445E-03 -.475E-03 0.737E-03
   -.222E+02 -.753E+01 -.197E+04   0.321E+02 0.139E+02 0.196E+04   -.101E+02 -.645E+01 0.988E+01   -.861E-02 -.231E-02 0.427E-02
 -----------------------------------------------------------------------------------------------
   0.578E+01 0.485E+01 0.964E+01   -.195E-11 0.111E-11 -.705E-11   -.575E+01 -.486E+01 -.955E+01   -.740E-02 -.855E-03 -.101E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.003625      0.004272      1.625507
      2.37358      2.41173     17.79177        -0.014494      0.253631      0.009337
      0.79509      0.79509      9.97546        -0.000619      0.005257      0.150937
      2.38596      2.38737     14.75255         0.004388      0.046408     -0.123334
      0.79569      0.79500     13.18102         0.024634      0.002037     -0.196557
      2.38528      2.38528     11.56565         0.008269      0.000016      0.133021
      0.79710      0.79123     16.38203         0.017393     -0.003665     -0.002611
      2.38528      2.38528      8.38528         0.008075      0.004145     -1.648950
      0.79509      3.97546      6.79509        -0.001353     -0.005544      1.634230
      2.36406      5.53969     17.88359        -0.090324     -0.193075     -0.166657
      0.79509      3.97546      9.97546        -0.003201      0.000820      0.120084
      2.39197      5.56383     14.75354         0.011909     -0.000476     -0.104717
      0.79289      3.97463     13.17611         0.014425      0.021766     -0.142009
      2.38528      5.56565     11.56565        -0.002437      0.000712      0.124784
      0.79201      3.97665     16.38476        -0.083279      0.001483      0.000338
      2.38528      5.56565      8.38528        -0.008292      0.000754     -1.649528
      0.79509      7.15583      6.79509        -0.008413     -0.001373      1.635897
      2.38437      8.73859     17.80500         0.008917     -0.100797     -0.037103
      0.79509      7.15583      9.97546        -0.004179     -0.003059      0.132244
      2.38780      8.74192     14.75485         0.013977     -0.063857     -0.149196
      0.79465      7.15623     13.17593         0.026618     -0.025382     -0.140477
      2.38528      8.74602     11.56565         0.012306     -0.006744      0.123694
      0.81235      7.15043     16.39051        -0.022199      0.003463      0.051784
      2.38528      8.74602      8.38528         0.002331      0.000782     -1.650068
      3.97546      0.79509      6.79509        -0.005110      0.002144      1.643325
      5.55180      2.33287     17.78807        -0.074387     -0.161462     -0.031612
      3.97546      0.79509      9.97546         0.004124      0.001532      0.118184
      5.56504      2.38779     14.75567        -0.048456      0.028085     -0.118991
      3.97633      0.79454     13.17839        -0.016526     -0.003261     -0.190008
      5.56565      2.38528     11.56565         0.000669     -0.006146      0.123788
      3.96585      0.78764     16.37892         0.017492     -0.012088      0.069852
      5.56565      2.38528      8.38528        -0.003380     -0.004918     -1.655962
      3.97546      3.97546      6.79509         0.003183     -0.000855      1.628804
      5.62117      5.60550     17.94118        -0.003328     -0.064828      0.032492
      3.97546      3.97546      9.97546        -0.009716     -0.025874      0.125055
      5.56638      5.56602     14.76631        -0.005840      0.013235     -0.117388
      3.97798      3.97367     13.17353        -0.012002      0.021247     -0.108078
      5.56565      5.56565     11.56565         0.023051      0.002896      0.162347
      3.97312      3.97960     16.39024         0.048942     -0.064308      0.021170
      5.56565      5.56565      8.38528         0.003711      0.004306     -1.661556
      3.97546      7.15583      6.79509         0.007721      0.000005      1.629052
      5.59331      8.77493     17.78576         0.136758      0.083273     -0.032130
      3.97546      7.15583      9.97546         0.002447      0.018787      0.131237
      5.56552      8.74487     14.75785        -0.028314     -0.021025     -0.116001
      3.97664      7.15762     13.17526        -0.009145     -0.029919     -0.119109
      5.56565      8.74602     11.56565        -0.004821      0.002058      0.139738
      3.98481      7.13359     16.40326         0.037162      0.072765      0.047560
      5.56565      8.74602      8.38528        -0.006518      0.006588     -1.650348
      7.15583      0.79509      6.79509         0.004521     -0.002708      1.629873
      8.75234      2.36017     17.81328         0.067103     -0.150590     -0.073645
      7.15583      0.79509      9.97546        -0.011100     -0.005355      0.137262
      8.74331      2.38424     14.75305         0.033084      0.045591     -0.137569
      7.15461      0.79574     13.17935        -0.002420      0.007997     -0.220292
      8.74602      2.38528     11.56565        -0.010872      0.005610      0.126923
      7.15979      0.80235     16.37448        -0.037658      0.026044      0.032368
      8.74602      2.38528      8.38528         0.000629      0.008973     -1.656723
      7.15583      3.97546      6.79509         0.000785     -0.000358      1.638440
      8.74766      5.57414     17.76962        -0.018567      0.064328      0.042897
      7.15583      3.97546      9.97546         0.008930      0.001722      0.143767
      8.74270      5.56569     14.75712         0.036171      0.011113     -0.119029
      7.15452      3.97525     13.17926        -0.007455      0.019775     -0.168347
      8.74602      5.56565     11.56565        -0.017784     -0.003707      0.133855
      7.14017      3.98493     16.39640         0.039920     -0.018141      0.014321
      8.74602      5.56565      8.38528        -0.000493      0.000868     -1.652946
      7.15583      7.15583      6.79509        -0.000768     -0.000927      1.639598
      8.74246      8.78651     17.80659        -0.043244      0.191387     -0.055673
      7.15583      7.15583      9.97546         0.005693     -0.001068      0.109917
      8.74838      8.75008     14.74648         0.046568     -0.023922     -0.104426
      7.15525      7.15603     13.17512         0.007278     -0.013773     -0.174743
      8.74602      8.74602     11.56565         0.000641     -0.000490      0.128083
      7.17437      7.17727     16.37292         0.047221      0.006432     -0.002904
      8.74602      8.74602      8.38528        -0.004061     -0.007917     -1.656112
      2.38775      5.72950     19.64273        -0.032716      0.090727      0.182561
      5.63080      4.66184     20.39785         0.149193      0.030120      0.250943
      4.74634      6.08863     20.36210        -0.001957     -0.018596      0.138662
      5.46970      5.53513     19.89293        -0.234438     -0.066947     -0.129136
 -----------------------------------------------------------------------------------
    total drift:                                0.017167     -0.013188     -0.010963


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.1142590294 eV

  energy  without entropy=     -906.1787388864  energy(sigma->0) =     -906.13575232
 
 d Force = 0.6022789E-01[ 0.367E-01, 0.838E-01]  d Energy = 0.6087528E-01-0.647E-03
 d Force =-0.7287623E+03[-0.729E+03,-0.728E+03]  d Ewald  =-0.7287608E+03-0.149E-02


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.060875  1 .order   -0.060228   -0.083803   -0.036653
  (g-gl).g = 0.107E+00      g.g   = 0.105E+00  gl.gl    = 0.170E+00
 g(Force)  = 0.105E+00   g(Stress)= 0.000E+00 ortho     = 0.359E-03
 gamma     =   0.62910
 trial     =   0.79765
 opt step  =   1.34224  (harmonic =   1.41773) maximal distance =0.04224527
 next E    =  -906.126977   (d E  =  -0.07359)


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




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



 eigenvalue-minimisations  : 47312
 total energy-change (2. order) : 0.8113031E-01  (-0.8602211E+00)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8156617 magnetization 

  free energy =  -0.906033118894E+03  energy without entropy=  -0.906098071652E+03


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------



 eigenvalue-minimisations  : 53232
 total energy-change (2. order) :-0.2037107E+00  (-0.1359350E+00)
 number of electron    1015.9998758 magnetization 
 augmentation part      306.8191378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2305
  0.2305

  free energy =  -0.906236829598E+03  energy without entropy=  -0.906256693376E+03


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------



 eigenvalue-minimisations  : 57488
 total energy-change (2. order) : 0.9542389E-01  (-0.4665287E-01)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8129808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3586
  0.6412  0.0761

  free energy =  -0.906141405713E+03  energy without entropy=  -0.906214885928E+03


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




----------------------------------------- Iteration   11(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60528
 total energy-change (2. order) : 0.8500067E-02  (-0.6501611E-02)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8259617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4331
  0.7948  0.0753  0.4291

  free energy =  -0.906132905646E+03  energy without entropy=  -0.906193400043E+03


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




----------------------------------------- Iteration   11(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59864
 total energy-change (2. order) : 0.4546255E-02  (-0.2108434E-02)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8175658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  1.1005  1.1005  0.0751  0.2462

  free energy =  -0.906128359391E+03  energy without entropy=  -0.906191988442E+03


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




----------------------------------------- Iteration   11(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59648
 total energy-change (2. order) :-0.1609849E-02  (-0.1415656E-02)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8204227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  1.5656  1.0742  0.0752  0.3341  0.2267

  free energy =  -0.906129969240E+03  energy without entropy=  -0.906191213285E+03


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




----------------------------------------- Iteration   11(   7)  ---------------------------------------



 eigenvalue-minimisations  : 59000
 total energy-change (2. order) : 0.2494971E-02  (-0.8081216E-03)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8189242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  1.8118  1.0271  0.5847  0.0752  0.3044  0.2249

  free energy =  -0.906127474269E+03  energy without entropy=  -0.906189746965E+03


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




----------------------------------------- Iteration   11(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57800
 total energy-change (2. order) : 0.5290715E-04  (-0.1420819E-03)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8194530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  1.9794  1.0213  1.0213  0.0752  0.3687  0.2229  0.2985

  free energy =  -0.906127421362E+03  energy without entropy=  -0.906190058141E+03


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




----------------------------------------- Iteration   11(   9)  ---------------------------------------



 eigenvalue-minimisations  : 55320
 total energy-change (2. order) :-0.1665554E-05  (-0.2522239E-04)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8195004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.0169  1.1838  1.1838  0.6041  0.0752  0.2242  0.3732  0.3031

  free energy =  -0.906127423028E+03  energy without entropy=  -0.906190069373E+03


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




----------------------------------------- Iteration   11(  10)  ---------------------------------------



 eigenvalue-minimisations  : 50288
 total energy-change (2. order) :-0.1437802E-04  (-0.1055165E-04)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8195284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.1738  1.2635  1.2635  0.7883  0.0752  0.4281  0.2239  0.3432  0.2961

  free energy =  -0.906127437406E+03  energy without entropy=  -0.906190128256E+03


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




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



 eigenvalue-minimisations  : 45472
 total energy-change (2. order) :-0.6457209E-05  (-0.6329665E-05)
 number of electron    1015.9998757 magnetization 
 augmentation part      306.8195284 magnetization 

  free energy =  -0.906127443863E+03  energy without entropy=  -0.906190064454E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1368       2 -67.9960       3 -68.2076       4 -68.2190       5 -68.1543
       6 -68.1813       7 -68.0188       8 -68.0969       9 -68.1367      10 -67.8838
      11 -68.2071      12 -68.1868      13 -68.1495      14 -68.1766      15 -67.9764
      16 -68.0953      17 -68.1357      18 -68.0055      19 -68.2055      20 -68.2156
      21 -68.1483      22 -68.1820      23 -67.9962      24 -68.0968      25 -68.1374
      26 -67.9571      27 -68.2087      28 -68.2159      29 -68.1470      30 -68.1813
      31 -68.0148      32 -68.0974      33 -68.1340      34 -68.1922      35 -68.2030
      36 -68.1749      37 -68.1529      38 -68.1766      39 -67.9803      40 -68.0956
      41 -68.1332      42 -67.9654      43 -68.2021      44 -68.2178      45 -68.1501
      46 -68.1798      47 -67.9953      48 -68.0979      49 -68.1374      50 -67.9960
      51 -68.2070      52 -68.2163      53 -68.1490      54 -68.1828      55 -67.9907
      56 -68.0969      57 -68.1338      58 -67.9912      59 -68.2038      60 -68.2103
      61 -68.1489      62 -68.1794      63 -67.9954      64 -68.0966      65 -68.1355
      66 -67.9935      67 -68.2066      68 -68.2187      69 -68.1510      70 -68.1820
      71 -67.9858      72 -68.0975      73 -31.2993      74 -35.9054      75 -35.8575
      76 -65.5643
 
 
 
 E-fermi :   3.8485     XC(G=0):  -8.0191     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2358      2.00000
      2     -70.2053      2.00000
      3     -70.1880      2.00000
      4     -70.1868      2.00000
      5     -70.1857      2.00000
      6     -70.1835      2.00000
      7     -70.1758      2.00000
      8     -70.1748      2.00000
      9     -70.1738      2.00000
     10     -70.1690      2.00000
     11     -70.1664      2.00000
     12     -70.1661      2.00000
     13     -70.1594      2.00000
     14     -70.1591      2.00000
     15     -70.1579      2.00000
     16     -70.1564      2.00000
     17     -70.1497      2.00000
     18     -70.1426      2.00000
     19     -70.1374      2.00000
     20     -70.1323      2.00000
     21     -70.1258      2.00000
     22     -70.1256      2.00000
     23     -70.1246      2.00000
     24     -70.1231      2.00000
     25     -70.1228      2.00000
     26     -70.1224      2.00000
     27     -70.1191      2.00000
     28     -70.1164      2.00000
     29     -70.0943      2.00000
     30     -70.0886      2.00000
     31     -70.0883      2.00000
     32     -70.0872      2.00000
     33     -70.0861      2.00000
     34     -70.0808      2.00000
     35     -70.0806      2.00000
     36     -70.0798      2.00000
     37     -70.0797      2.00000
     38     -70.0770      2.00000
     39     -70.0763      2.00000
     40     -70.0759      2.00000
     41     -70.0756      2.00000
     42     -70.0648      2.00000
     43     -70.0647      2.00000
     44     -70.0641      2.00000
     45     -70.0630      2.00000
     46     -70.0484      2.00000
     47     -70.0317      2.00000
     48     -70.0312      2.00000
     49     -70.0310      2.00000
     50     -70.0309      2.00000
     51     -70.0231      2.00000
     52     -70.0228      2.00000
     53     -70.0224      2.00000
     54     -70.0222      2.00000
     55     -70.0139      2.00000
     56     -69.9938      2.00000
     57     -69.9842      2.00000
     58     -69.9774      2.00000
     59     -69.9758      2.00000
     60     -69.9712      2.00000
     61     -69.9529      2.00000
     62     -69.9495      2.00000
     63     -69.9441      2.00000
     64     -69.9353      2.00000
     65     -69.9115      2.00000
     66     -69.9068      2.00000
     67     -69.9053      2.00000
     68     -69.9004      2.00000
     69     -69.8866      2.00000
     70     -69.8794      2.00000
     71     -69.8586      2.00000
     72     -69.8112      2.00000
     73     -34.9474      2.00000
     74     -34.9465      2.00000
     75     -34.9402      2.00000
     76     -34.9346      2.00000
     77     -34.9173      2.00000
     78     -34.9161      2.00000
     79     -34.9137      2.00000
     80     -34.9117      2.00000
     81     -34.9100      2.00000
     82     -34.9090      2.00000
     83     -34.9075      2.00000
     84     -34.9060      2.00000
     85     -34.8383      2.00000
     86     -34.8361      2.00000
     87     -34.8327      2.00000
     88     -34.8215      2.00000
     89     -34.7993      2.00000
     90     -34.7961      2.00000
     91     -34.7943      2.00000
     92     -34.7920      2.00000
     93     -34.7873      2.00000
     94     -34.7847      2.00000
     95     -34.7824      2.00000
     96     -34.7793      2.00000
     97     -34.7782      2.00000
     98     -34.7768      2.00000
     99     -34.7757      2.00000
    100     -34.7744      2.00000
    101     -34.7691      2.00000
    102     -34.7644      2.00000
    103     -34.7613      2.00000
    104     -34.7575      2.00000
    105     -34.7467      2.00000
    106     -34.7455      2.00000
    107     -34.7438      2.00000
    108     -34.7426      2.00000
    109     -34.7391      2.00000
    110     -34.7363      2.00000
    111     -34.7259      2.00000
    112     -34.7225      2.00000
    113     -34.6892      2.00000
    114     -34.6648      2.00000
    115     -34.6554      2.00000
    116     -34.6543      2.00000
    117     -34.6461      2.00000
    118     -34.6415      2.00000
    119     -34.6403      2.00000
    120     -34.6382      2.00000
    121     -34.6306      2.00000
    122     -34.6223      2.00000
    123     -34.6199      2.00000
    124     -34.6184      2.00000
    125     -34.6151      2.00000
    126     -34.6082      2.00000
    127     -34.6044      2.00000
    128     -34.5977      2.00000
    129     -34.5563      2.00000
    130     -34.5441      2.00000
    131     -34.5405      2.00000
    132     -34.5369      2.00000
    133     -34.5317      2.00000
    134     -34.5246      2.00000
    135     -34.5241      2.00000
    136     -34.5034      2.00000
    137     -34.4960      2.00000
    138     -34.4900      2.00000
    139     -34.4863      2.00000
    140     -34.4835      2.00000
    141     -34.4495      2.00000
    142     -34.4455      2.00000
    143     -34.4420      2.00000
    144     -34.4392      2.00000
    145     -34.4387      2.00000
    146     -34.4376      2.00000
    147     -34.4364      2.00000
    148     -34.4357      2.00000
    149     -34.4340      2.00000
    150     -34.4338      2.00000
    151     -34.4326      2.00000
    152     -34.4317      2.00000
    153     -34.4298      2.00000
    154     -34.4148      2.00000
    155     -34.4103      2.00000
    156     -34.4023      2.00000
    157     -34.3997      2.00000
    158     -34.3995      2.00000
    159     -34.3953      2.00000
    160     -34.3923      2.00000
    161     -34.3902      2.00000
    162     -34.3895      2.00000
    163     -34.3826      2.00000
    164     -34.3752      2.00000
    165     -34.3726      2.00000
    166     -34.3716      2.00000
    167     -34.3701      2.00000
    168     -34.3141      2.00000
    169     -34.3140      2.00000
    170     -34.3135      2.00000
    171     -34.3126      2.00000
    172     -34.2797      2.00000
    173     -34.2701      2.00000
    174     -34.2681      2.00000
    175     -34.2657      2.00000
    176     -34.2629      2.00000
    177     -34.2603      2.00000
    178     -34.2593      2.00000
    179     -34.2493      2.00000
    180     -34.2438      2.00000
    181     -34.2398      2.00000
    182     -34.2361      2.00000
    183     -34.2299      2.00000
    184     -34.2215      2.00000
    185     -34.2163      2.00000
    186     -34.2139      2.00000
    187     -34.2129      2.00000
    188     -34.2115      2.00000
    189     -34.2020      2.00000
    190     -34.2002      2.00000
    191     -34.1990      2.00000
    192     -34.1955      2.00000
    193     -34.1932      2.00000
    194     -34.1901      2.00000
    195     -34.1835      2.00000
    196     -34.1809      2.00000
    197     -34.1636      2.00000
    198     -34.1367      2.00000
    199     -34.1361      2.00000
    200     -34.1354      2.00000
    201     -34.1344      2.00000
    202     -34.1338      2.00000
    203     -34.1333      2.00000
    204     -34.1302      2.00000
    205     -34.1280      2.00000
    206     -34.1234      2.00000
    207     -34.1019      2.00000
    208     -34.0993      2.00000
    209     -34.0894      2.00000
    210     -34.0887      2.00000
    211     -34.0867      2.00000
    212     -34.0837      2.00000
    213     -34.0650      2.00000
    214     -34.0636      2.00000
    215     -34.0624      2.00000
    216     -34.0609      2.00000
    217     -34.0461      2.00000
    218     -34.0424      2.00000
    219     -34.0418      2.00000
    220     -34.0345      2.00000
    221     -34.0315      2.00000
    222     -34.0310      2.00000
    223     -34.0297      2.00000
    224     -34.0272      2.00000
    225     -34.0068      2.00000
    226     -34.0027      2.00000
    227     -33.9995      2.00000
    228     -33.9985      2.00000
    229     -33.9976      2.00000
    230     -33.9953      2.00000
    231     -33.9943      2.00000
    232     -33.9939      2.00000
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 k-point    10 :      -0.4000    0.2000    0.0000
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 k-point    11 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
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 k-point    34 :      -0.2000   -0.4000   -0.3333
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     33     -70.0894      2.00000
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 k-point    35 :       0.4000    0.4000    0.3333
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    540       5.1246     -0.00000
    541       5.1358     -0.00000
    542       5.1618     -0.00000
    543       5.1771     -0.00000
    544       5.1909     -0.00000
    545       5.2141     -0.00000
    546       5.2393     -0.00000
    547       5.2768     -0.00000
    548       5.2969     -0.00000
    549       5.3550     -0.00000
    550       5.3988     -0.00000
    551       5.4074     -0.00000
    552       5.4179     -0.00000
    553       5.4206     -0.00000
    554       5.4229     -0.00000
    555       5.4820     -0.00000
    556       5.4928     -0.00000
    557       5.4990     -0.00000
    558       5.5105     -0.00000
    559       5.5220     -0.00000
    560       5.5250     -0.00000
    561       5.5603     -0.00000
    562       5.5704     -0.00000
    563       5.5789     -0.00000
    564       5.6060     -0.00000
    565       5.6572     -0.00000
    566       5.6641     -0.00000
    567       5.6819     -0.00000
    568       5.6887     -0.00000
    569       5.7020     -0.00000
    570       5.7115     -0.00000
    571       5.7220     -0.00000
    572       5.7278     -0.00000
    573       5.7553     -0.00000
    574       5.7726     -0.00000
    575       5.7970     -0.00000
    576       5.8129     -0.00000
    577       5.8319     -0.00000
    578       5.8531     -0.00000
    579       5.8760     -0.00000
    580       5.8877     -0.00000
    581       5.9051     -0.00000
    582       5.9780     -0.00000
    583       5.9880     -0.00000
    584       6.0363     -0.00000
    585       6.0634     -0.00000
    586       6.0776     -0.00000
    587       6.0927     -0.00000
    588       6.1536     -0.00000
    589       6.1788     -0.00000
    590       6.1885     -0.00000
    591       6.1973     -0.00000
    592       6.2164     -0.00000
    593       6.2375     -0.00000
    594       6.2544     -0.00000
    595       6.2653     -0.00000
    596       6.2765     -0.00000
    597       6.2820     -0.00000
    598       6.3144     -0.00000
    599       6.3298     -0.00000
    600       6.3479     -0.00000
    601       6.3770     -0.00000
    602       6.3925     -0.00000
    603       6.4057     -0.00000
    604       6.4188     -0.00000
    605       6.4384     -0.00000
    606       6.5021     -0.00000
    607       6.5091     -0.00000
    608       6.5328     -0.00000
    609       6.5789     -0.00000
    610       6.5912     -0.00000
    611       6.5983     -0.00000
    612       6.6042     -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
-28.637  13.162   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.162   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.318   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.429  -0.000  -0.000   9.212  -0.000
  0.000  -0.000   0.000  -0.000 -28.318  -0.000  -0.000   9.142
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.212  -0.000   0.000   5.394   0.000
 -0.000   0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
 -0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
 -0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000  -0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000  -0.015
 -0.000  -0.000  -0.000   0.000   1.992   0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.017   0.000   0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000  -0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   4.198   0.001  -0.001   0.000  -0.000  -1.942  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.019   0.000  -0.001   0.000  -0.000  -1.874  -0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.358   0.000  -0.001  -0.000   4.017  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
 -0.000  -0.000  -0.044   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845   0.000  -0.000  -0.000  -0.000   0.995
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000   0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457963.95345457954.31319************   -37.40812   -31.11242   -53.29941
  Hartree491152.07563491113.19681************    -8.26182   -12.80808   -20.02150
  E(xc)   -4793.94782 -4793.80258 -4799.57409    -0.18844    -0.05618    -0.14656
  Local  ************************994288.53646    38.21344    40.07668    68.95953
  n-local  -100.00962  -100.02783  -137.64076     0.19599    -0.12948    -0.98275
  augment  4735.54761  4735.58608  4719.86827    -0.29995     0.37049     0.18395
  Kinetic 12693.22320 12684.00250 12680.91897     8.83069     3.82031     4.60555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.6753263    -50.0465502    -28.3121739      1.0817967      0.1613361     -0.7011935
  in kB      -35.3654377    -35.6297238    -20.1563331      0.7701653      0.1148603     -0.4992019
  external PRESSURE =     -30.3838315 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.116E-01 -.153E-01 0.576E+04   0.245E-02 0.138E-01 -.575E+04   -.283E-02 -.198E-02 -.636E+01   -.645E-02 0.754E-02 0.888E-02
   0.976E+01 0.563E+02 -.575E+04   -.958E+01 -.559E+02 0.575E+04   -.179E+00 -.143E+00 0.647E+01   -.407E-02 0.233E-02 0.309E-02
   -.227E+00 -.126E+00 0.258E+04   0.232E+00 0.129E+00 -.258E+04   -.215E-02 0.361E-03 -.527E+00   -.360E-02 0.175E-02 0.685E-01
   0.922E+00 0.220E+00 -.245E+04   -.846E+00 -.114E+00 0.245E+04   -.641E-01 -.683E-01 0.702E+00   -.400E-02 0.232E-02 0.325E-01
   -.414E+01 -.111E+01 -.785E+03   0.421E+01 0.112E+01 0.785E+03   -.280E-01 -.151E-01 -.123E+00   -.763E-02 -.304E-02 0.560E-01
   0.715E+00 -.813E-01 0.899E+03   -.689E+00 0.877E-01 -.899E+03   -.159E-01 -.922E-02 0.315E-01   0.548E-03 0.506E-02 0.548E-01
   -.148E+02 0.439E+00 -.422E+04   0.148E+02 -.442E+00 0.422E+04   0.610E-01 0.269E-01 -.151E+01   -.242E-01 -.218E-01 0.179E-01
   0.112E+00 -.625E-01 0.428E+04   -.104E+00 0.321E-01 -.428E+04   -.551E-02 -.339E-02 0.122E+01   0.538E-02 0.371E-01 0.552E-01
   0.167E-01 0.448E-01 0.576E+04   -.724E-02 -.754E-01 -.575E+04   -.287E-02 -.459E-02 -.634E+01   -.700E-02 0.287E-01 0.362E-02
   0.398E+02 -.858E+01 -.569E+04   -.404E+02 0.885E+01 0.569E+04   0.619E+00 -.491E+00 0.551E+00   -.373E-01 0.236E-01 0.170E-01
   -.169E+00 -.186E+00 0.258E+04   0.167E+00 0.168E+00 -.258E+04   0.250E-02 0.976E-02 -.509E+00   -.332E-02 0.867E-02 0.471E-01
   0.162E+01 -.314E+01 -.245E+04   -.145E+01 0.317E+01 0.245E+04   -.148E+00 -.257E-01 0.134E+00   -.141E-01 0.674E-02 0.461E-01
   -.189E+01 -.344E+01 -.785E+03   0.190E+01 0.349E+01 0.785E+03   0.229E-01 -.310E-01 -.155E+00   -.114E-01 0.941E-02 0.622E-01
   -.991E-01 0.938E-01 0.896E+03   0.845E-01 -.811E-01 -.896E+03   0.146E-01 -.127E-01 -.113E-01   0.171E-04 0.171E-03 0.543E-01
   0.155E+02 0.842E+01 -.421E+04   -.152E+02 -.820E+01 0.421E+04   -.405E+00 -.332E+00 -.147E+01   -.647E-01 0.536E-01 0.378E-01
   0.456E-01 0.291E-01 0.428E+04   -.547E-01 -.168E-01 -.428E+04   -.556E-02 -.305E-02 0.125E+01   0.594E-02 -.763E-02 0.289E-01
   -.136E-01 -.341E-01 0.576E+04   0.765E-02 0.616E-01 -.575E+04   0.389E-02 0.627E-02 -.635E+01   -.675E-02 -.362E-01 0.425E-02
   0.105E+02 -.376E+02 -.576E+04   -.105E+02 0.377E+02 0.575E+04   -.624E-02 -.243E+00 0.716E+01   -.726E-02 -.234E-01 0.830E-02
   -.376E+00 0.305E+00 0.258E+04   0.376E+00 -.291E+00 -.258E+04   -.789E-03 -.660E-02 -.513E+00   -.330E-02 -.104E-01 0.526E-01
   -.984E+00 0.474E+01 -.246E+04   0.101E+01 -.488E+01 0.246E+04   -.956E-02 0.905E-01 0.725E+00   -.517E-02 -.932E-02 0.435E-01
   -.328E+01 0.437E+01 -.786E+03   0.332E+01 -.442E+01 0.786E+03   0.730E-02 0.312E-01 -.130E+00   -.993E-02 -.629E-02 0.667E-01
   0.285E+00 0.650E-01 0.899E+03   -.255E+00 -.707E-01 -.899E+03   -.138E-01 0.130E-02 0.366E-01   0.805E-03 -.515E-02 0.585E-01
   0.661E+01 -.145E+02 -.422E+04   -.625E+01 0.143E+02 0.423E+04   -.444E+00 0.349E+00 -.146E+01   -.580E-01 -.321E-01 0.593E-01
   0.680E-01 0.412E-01 0.428E+04   -.677E-01 -.155E-01 -.428E+04   -.355E-02 0.549E-02 0.123E+01   0.554E-02 -.294E-01 0.622E-01
   0.880E-01 -.673E-02 0.576E+04   -.110E+00 0.517E-02 -.575E+04   0.480E-02 -.311E-02 -.633E+01   0.115E-01 0.750E-02 0.803E-02
   -.407E+01 0.161E+02 -.573E+04   0.400E+01 -.170E+02 0.572E+04   -.449E-01 0.684E+00 0.665E+01   0.334E-01 0.108E-01 0.845E-03
   0.429E+00 -.520E-02 0.258E+04   -.445E+00 0.358E-02 -.258E+04   0.150E-01 0.152E-02 -.505E+00   0.550E-02 0.159E-02 0.658E-01
   0.476E+01 -.704E+01 -.245E+04   -.479E+01 0.723E+01 0.245E+04   -.484E-01 -.159E+00 0.710E+00   0.152E-01 0.718E-02 0.536E-01
   0.294E+01 0.273E+00 -.784E+03   -.297E+01 -.267E+00 0.784E+03   -.100E-01 -.633E-02 -.167E+00   0.668E-02 -.271E-02 0.530E-01
   -.398E+00 -.598E+00 0.901E+03   0.386E+00 0.589E+00 -.901E+03   0.796E-02 0.185E-02 0.310E-01   0.449E-02 0.431E-02 0.551E-01
   0.211E+02 0.289E+01 -.421E+04   -.212E+02 -.294E+01 0.421E+04   0.673E-01 0.649E-01 -.132E+01   0.244E-01 -.167E-01 0.230E-01
   0.328E-02 -.112E+00 0.428E+04   -.137E-01 0.791E-01 -.428E+04   0.161E-03 -.116E-01 0.123E+01   0.755E-02 0.378E-01 0.458E-01
   0.959E-01 0.387E-01 0.576E+04   -.106E+00 -.724E-01 -.575E+04   0.391E-03 0.273E-02 -.636E+01   0.125E-01 0.291E-01 0.259E-02
   -.223E+02 0.477E+01 -.549E+04   0.221E+02 -.485E+01 0.549E+04   0.980E-01 -.164E-01 0.188E+01   0.582E-01 0.955E-02 0.693E-02
   0.307E+00 -.417E+00 0.258E+04   -.325E+00 0.381E+00 -.258E+04   0.259E-02 -.875E-03 -.525E+00   0.491E-02 0.850E-02 0.437E-01
   0.377E+01 0.135E+00 -.247E+04   -.382E+01 -.165E+00 0.247E+04   0.359E-01 0.437E-01 -.195E+00   0.223E-01 0.174E-02 0.673E-01
   0.117E+01 -.474E+01 -.784E+03   -.117E+01 0.473E+01 0.783E+03   -.285E-01 0.296E-01 -.668E-01   0.582E-02 0.471E-02 0.529E-01
   0.396E+00 0.272E+00 0.898E+03   -.369E+00 -.264E+00 -.897E+03   -.196E-02 -.513E-02 -.181E-01   0.311E-02 -.453E-03 0.516E-01
   -.173E+02 -.374E+01 -.421E+04   0.172E+02 0.419E+01 0.421E+04   0.191E+00 -.653E+00 -.144E+01   0.370E-01 0.240E-01 0.244E-01
   0.441E-01 0.599E-01 0.428E+04   -.494E-01 -.482E-01 -.428E+04   0.261E-02 0.107E-02 0.125E+01   0.761E-02 -.779E-02 0.183E-01
   0.113E+00 -.293E-01 0.576E+04   -.112E+00 0.672E-01 -.575E+04   -.590E-02 -.167E-02 -.636E+01   0.123E-01 -.366E-01 0.338E-02
   0.161E+02 -.323E+02 -.573E+04   -.160E+02 0.329E+02 0.572E+04   0.502E-01 -.493E+00 0.647E+01   0.288E-01 -.254E-01 0.697E-02
   0.379E+00 0.400E+00 0.258E+04   -.383E+00 -.376E+00 -.258E+04   0.174E-02 0.498E-02 -.524E+00   0.497E-02 -.101E-01 0.494E-01
   0.116E+02 0.619E+01 -.245E+04   -.118E+02 -.632E+01 0.245E+04   0.965E-01 0.113E+00 0.669E+00   0.111E-01 -.841E-02 0.591E-01
   0.114E+01 0.419E+01 -.787E+03   -.116E+01 -.419E+01 0.787E+03   -.871E-02 -.377E-01 -.801E-01   0.389E-02 -.197E-02 0.565E-01
   0.732E+00 0.346E+00 0.901E+03   -.747E+00 -.348E+00 -.901E+03   0.442E-02 0.481E-02 0.236E-01   0.343E-02 -.388E-02 0.572E-01
   0.870E+01 -.859E+01 -.422E+04   -.859E+01 0.794E+01 0.422E+04   -.260E-01 0.840E+00 -.153E+01   0.274E-01 -.831E-02 0.425E-01
   0.689E-01 0.585E-01 0.428E+04   -.872E-01 -.310E-01 -.428E+04   0.468E-02 0.103E-01 0.122E+01   0.721E-02 -.300E-01 0.532E-01
   -.990E-01 -.318E-01 0.576E+04   0.108E+00 0.203E-01 -.575E+04   0.355E-03 0.721E-03 -.635E+01   -.504E-02 0.778E-02 0.738E-02
   -.510E+01 -.823E+01 -.577E+04   0.519E+01 0.770E+01 0.576E+04   0.121E-01 0.296E+00 0.645E+01   -.319E-01 0.415E-01 -.238E-02
   -.212E+00 -.246E+00 0.258E+04   0.210E+00 0.242E+00 -.258E+04   -.720E-02 -.456E-02 -.502E+00   -.189E-02 0.178E-02 0.641E-01
   -.455E+01 -.110E+02 -.246E+04   0.459E+01 0.110E+02 0.246E+04   0.304E-01 -.377E-01 0.765E+00   -.115E-01 0.177E-01 0.562E-01
   0.101E+01 -.127E+01 -.779E+03   -.102E+01 0.129E+01 0.779E+03   0.194E-01 -.842E-02 -.210E+00   0.107E-02 -.104E-02 0.587E-01
   -.268E+00 -.550E+00 0.900E+03   0.256E+00 0.568E+00 -.900E+03   0.493E-02 -.134E-01 0.290E-01   -.504E-02 0.502E-02 0.583E-01
   -.884E+01 -.108E+02 -.419E+04   0.885E+01 0.109E+02 0.419E+04   -.895E-01 -.484E-01 -.151E+01   -.898E-03 -.112E-01 0.363E-01
   -.101E+00 -.955E-01 0.428E+04   0.117E+00 0.700E-01 -.428E+04   -.104E-02 -.408E-02 0.124E+01   -.129E-01 0.374E-01 0.503E-01
   -.109E+00 0.474E-01 0.576E+04   0.114E+00 -.778E-01 -.575E+04   0.154E-02 -.886E-03 -.635E+01   -.550E-02 0.296E-01 0.165E-02
   -.317E+02 0.116E+01 -.572E+04   0.318E+02 -.124E+01 0.571E+04   -.109E+00 0.141E+00 0.700E+01   -.233E-01 0.164E-01 0.797E-02
   -.165E+00 -.211E+00 0.258E+04   0.173E+00 0.205E+00 -.258E+04   0.160E-02 0.149E-02 -.522E+00   -.156E-02 0.794E-02 0.416E-01
   -.577E+01 0.264E+01 -.245E+04   0.570E+01 -.268E+01 0.245E+04   0.117E+00 0.530E-01 0.685E+00   -.727E-02 0.246E-02 0.920E-01
   -.613E-01 -.311E+01 -.787E+03   0.415E-01 0.316E+01 0.787E+03   0.118E-01 -.339E-01 -.165E+00   0.567E-02 0.590E-02 0.680E-01
   -.155E+00 0.965E+00 0.899E+03   0.151E+00 -.969E+00 -.899E+03   -.169E-01 -.452E-03 0.148E-01   -.318E-02 -.626E-03 0.574E-01
   -.635E+01 0.197E+02 -.422E+04   0.595E+01 -.194E+02 0.422E+04   0.463E+00 -.382E+00 -.140E+01   0.270E-01 0.448E-01 0.632E-01
   -.960E-01 0.948E-01 0.428E+04   0.104E+00 -.876E-01 -.428E+04   0.594E-02 0.228E-02 0.122E+01   -.136E-01 -.792E-02 0.233E-01
   -.996E-01 -.220E-01 0.576E+04   0.105E+00 0.575E-01 -.575E+04   0.723E-03 0.169E-02 -.634E+01   -.550E-02 -.374E-01 0.239E-02
   -.268E+02 0.845E+01 -.577E+04   0.266E+02 -.795E+01 0.577E+04   0.103E+00 -.212E+00 0.635E+01   -.199E-01 -.569E-01 0.382E-02
   0.590E-02 0.466E+00 0.258E+04   0.528E-02 -.455E+00 -.258E+04   -.386E-02 -.450E-02 -.523E+00   -.167E-02 -.972E-02 0.466E-01
   -.123E+02 0.686E+01 -.245E+04   0.124E+02 -.690E+01 0.244E+04   -.331E-01 0.278E-01 0.802E+00   -.579E-02 -.200E-01 0.654E-01
   0.176E+01 0.454E+01 -.780E+03   -.178E+01 -.459E+01 0.780E+03   0.261E-01 0.466E-01 -.138E+00   0.562E-02 -.514E-02 0.684E-01
   -.998E+00 -.398E+00 0.901E+03   0.997E+00 0.385E+00 -.901E+03   0.645E-02 0.152E-01 0.164E-01   -.432E-02 -.447E-02 0.605E-01
   -.403E+01 0.215E+01 -.418E+04   0.385E+01 -.231E+01 0.418E+04   0.207E+00 0.156E+00 -.132E+01   0.325E-01 -.322E-01 0.752E-01
   -.144E+00 0.865E-03 0.428E+04   0.155E+00 0.177E-01 -.428E+04   -.154E-02 0.425E-02 0.123E+01   -.128E-01 -.295E-01 0.576E-01
   0.835E+01 -.492E+01 -.428E+03   -.840E+01 0.522E+01 0.430E+03   0.137E-02 -.208E+00 -.200E+01   -.107E-02 0.914E-03 -.205E-02
   -.151E+02 0.585E+02 -.383E+03   0.165E+02 -.639E+02 0.386E+03   -.136E+01 0.578E+01 -.348E+01   0.194E-02 0.180E-02 -.179E-02
   0.449E+02 -.402E+02 -.385E+03   -.499E+02 0.442E+02 0.388E+03   0.491E+01 -.400E+01 -.332E+01   0.190E-02 0.397E-03 -.160E-02
   -.182E+02 -.427E+01 -.198E+04   0.270E+02 0.958E+01 0.197E+04   -.880E+01 -.572E+01 0.108E+02   0.985E-02 0.528E-02 -.111E-01
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.460E+01 0.581E+01   -.412E-11 0.284E-13 0.123E-10   -.469E+01 -.461E+01 -.872E+01   0.103E-01 0.721E-02 0.290E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.004621      0.004020      1.626485
      2.37127      2.42299     17.78667        -0.004372      0.246514     -0.003922
      0.79509      0.79509      9.97546        -0.001377      0.005878      0.144214
      2.38593      2.38941     14.75148         0.007329      0.039400     -0.161732
      0.79606      0.79516     13.17997         0.035981     -0.000028     -0.234065
      2.38528      2.38528     11.56565         0.010709      0.002278      0.132905
      0.79782      0.79052     16.36960         0.023729      0.002893      0.154828
      2.38528      2.38528      8.38528         0.008034      0.003233     -1.648430
      0.79509      3.97546      6.79509        -0.000596     -0.006467      1.633282
      2.36001      5.53250     17.88376        -0.076618     -0.202638     -0.062853
      0.79509      3.97546      9.97546        -0.002610      0.000401      0.112485
      2.39345      5.56355     14.75859         0.004678      0.002406     -0.232610
      0.79254      3.97482     13.17540         0.024104      0.029596     -0.158807
      2.38528      5.56565     11.56565        -0.000186      0.000193      0.141607
      0.79507      3.97960     16.37862        -0.189930     -0.056990      0.060106
      2.38528      5.56565      8.38528        -0.008895      0.001547     -1.647087
      0.79509      7.15583      6.79509        -0.008986     -0.002530      1.635234
      2.38415      8.73312     17.80048         0.017611     -0.076986     -0.075432
      0.79509      7.15583      9.97546        -0.004742     -0.003156      0.125256
      2.38876      8.73886     14.75414         0.011955     -0.053735     -0.208104
      0.79477      7.15592     13.17502         0.033928     -0.028907     -0.148620
      2.38528      8.74602     11.56565         0.016152     -0.009579      0.122118
      0.82026      7.14725     16.38580        -0.145521      0.064155      0.116325
      2.38528      8.74602      8.38528         0.002184      0.001738     -1.650058
      3.97546      0.79509      6.79509        -0.005925      0.002833      1.642329
      5.54793      2.32640     17.78634        -0.077481     -0.203208     -0.127828
      3.97546      0.79509      9.97546         0.004756      0.001496      0.111658
      5.56425      2.38852     14.75452        -0.063114      0.035991     -0.150227
      3.97668      0.79438     13.17727        -0.033136     -0.002462     -0.225792
      5.56565      2.38528     11.56565        -0.000375     -0.002697      0.121367
      3.96319      0.78557     16.36385         0.055158      0.004324      0.309598
      5.56565      2.38528      8.38528        -0.002902     -0.006680     -1.654963
      3.97546      3.97546      6.79509         0.002255     -0.001820      1.627929
      5.62621      5.60611     17.93735        -0.037549     -0.083656      0.007736
      3.97546      3.97546      9.97546        -0.010757     -0.027950      0.119477
      5.56579      5.56637     14.76793         0.005248      0.015759     -0.174242
      3.97862      3.97388     13.17345        -0.025284      0.027403     -0.120725
      5.56565      5.56565     11.56565         0.028479      0.002504      0.164319
      3.97057      3.98459     16.38969         0.128479     -0.179470      0.023953
      5.56565      5.56565      8.38528         0.004711      0.005021     -1.658693
      3.97546      7.15583      6.79509         0.007323     -0.000394      1.628775
      5.59893      8.77630     17.78245         0.162046      0.130786     -0.104134
      3.97546      7.15583      9.97546         0.002505      0.018700      0.127356
      5.56526      8.74422     14.75643        -0.040452     -0.026120     -0.140897
      3.97727      7.15732     13.17547        -0.024039     -0.037168     -0.140430
      5.56565      8.74602     11.56565        -0.007509     -0.001170      0.139307
      3.98346      7.12747     16.40432         0.105951      0.185118      0.059066
      5.56565      8.74602      8.38528        -0.006617      0.007852     -1.647598
      7.15583      0.79509      6.79509         0.003706     -0.002929      1.630210
      8.75546      2.35482     17.80992         0.067906     -0.188245     -0.133973
      7.15583      0.79509      9.97546        -0.011084     -0.006761      0.128315
      8.74299      2.38482     14.75185         0.053386      0.061019     -0.184506
      7.15398      0.79581     13.17809         0.006548      0.012121     -0.271296
      8.74602      2.38528     11.56565        -0.013044      0.009237      0.126006
      7.16097      0.80486     16.35791        -0.075288      0.010750      0.269046
      8.74602      2.38528      8.38528         0.001833      0.007812     -1.655853
      7.15583      3.97546      6.79509         0.000784     -0.001661      1.637839
      8.74674      5.57664     17.76571        -0.037244      0.075740     -0.008664
      7.15583      3.97546      9.97546         0.007727      0.003394      0.143850
      8.74318      5.56575     14.75581         0.042713      0.016657     -0.147162
      7.15398      3.97575     13.17973        -0.002498      0.022784     -0.214703
      8.74602      5.56565     11.56565        -0.024008     -0.004400      0.130534
      7.13726      3.98553     16.38801         0.087428     -0.024537      0.156630
      8.74602      5.56565      8.38528        -0.000020      0.001530     -1.650486
      7.15583      7.15583      6.79509         0.000044     -0.000235      1.638704
      8.74236      8.79507     17.80325        -0.074536      0.222105     -0.116403
      7.15583      7.15583      9.97546         0.005472     -0.003556      0.103952
      8.74958      8.75065     14.74405         0.059787     -0.039187     -0.120902
      7.15480      7.15565     13.17470         0.016351     -0.015372     -0.222753
      8.74602      8.74602     11.56565         0.000834     -0.002669      0.128354
      7.17658      7.18086     16.36116         0.053535     -0.031087      0.156859
      8.74602      8.74602      8.38528        -0.003450     -0.006722     -1.654653
      2.38694      5.73313     19.64497        -0.047781      0.092769      0.145726
      5.64279      4.66361     20.41499         0.052282      0.365290     -0.004422
      4.74857      6.09066     20.37260        -0.069571      0.009812      0.134106
      5.44586      5.52539     19.88307        -0.030759     -0.411888      0.145183
 -----------------------------------------------------------------------------------
    total drift:                                0.014060     -0.000158     -0.004038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.1274438629 eV

  energy  without entropy=     -906.1900644536  energy(sigma->0) =     -906.14831739
 
 d Force = 0.1269425E-01[ 0.364E-03, 0.250E-01]  d Energy = 0.1318483E-01-0.491E-03
 d Force =-0.4980229E+03[-0.498E+03,-0.498E+03]  d Ewald  =-0.4980222E+03-0.770E-03


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




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




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




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



 eigenvalue-minimisations  : 47008
 total energy-change (2. order) : 0.1564556E+00  (-0.1796916E+01)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8166500 magnetization 

  free energy =  -0.905970981833E+03  energy without entropy=  -0.906029542915E+03


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




----------------------------------------- Iteration   12(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50576
 total energy-change (2. order) :-0.3571355E+00  (-0.2686437E+00)
 number of electron    1015.9998779 magnetization 
 augmentation part      306.8251219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2851
  0.2851

  free energy =  -0.906328117310E+03  energy without entropy=  -0.906336754694E+03


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




----------------------------------------- Iteration   12(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58928
 total energy-change (2. order) : 0.1207043E+00  (-0.7415590E-01)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8158739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4200
  0.7642  0.0758

  free energy =  -0.906207413011E+03  energy without entropy=  -0.906278135221E+03


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




----------------------------------------- Iteration   12(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60044
 total energy-change (2. order) : 0.1868223E-01  (-0.1072975E-01)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8317027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4490
  0.0753  0.7766  0.4952

  free energy =  -0.906188730779E+03  energy without entropy=  -0.906242083672E+03


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




----------------------------------------- Iteration   12(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58864
 total energy-change (2. order) : 0.8740931E-02  (-0.3269776E-02)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8197508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  1.4175  1.0387  0.0752  0.2384

  free energy =  -0.906179989848E+03  energy without entropy=  -0.906236869398E+03


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




----------------------------------------- Iteration   12(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57152
 total energy-change (2. order) :-0.1387895E-02  (-0.1613364E-02)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8209307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  1.7674  1.0055  0.0752  0.3727  0.2282

  free energy =  -0.906181377743E+03  energy without entropy=  -0.906235906830E+03


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




----------------------------------------- Iteration   12(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57576
 total energy-change (2. order) : 0.2259537E-02  (-0.8308923E-03)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8194005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  1.8446  0.9845  0.7752  0.0752  0.2273  0.3224

  free energy =  -0.906179118206E+03  energy without entropy=  -0.906234923150E+03


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




----------------------------------------- Iteration   12(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57032
 total energy-change (2. order) :-0.3208619E-04  (-0.1355049E-03)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8204685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  2.0123  1.0456  1.0456  0.0752  0.5082  0.2253  0.3009

  free energy =  -0.906179150292E+03  energy without entropy=  -0.906235150179E+03


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




----------------------------------------- Iteration   12(   9)  ---------------------------------------



 eigenvalue-minimisations  : 56408
 total energy-change (2. order) : 0.1193257E-04  (-0.5107233E-04)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8205873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.2190  1.1552  1.1552  0.6518  0.0752  0.2261  0.3091  0.3545

  free energy =  -0.906179138360E+03  energy without entropy=  -0.906235035485E+03


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




----------------------------------------- Iteration   12(  10)  ---------------------------------------



 eigenvalue-minimisations  : 55424
 total energy-change (2. order) : 0.7087947E-06  (-0.2412797E-04)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8207949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.3845  1.2142  1.2142  0.7883  0.0752  0.5818  0.2261  0.3223  0.2833

  free energy =  -0.906179137651E+03  energy without entropy=  -0.906235089651E+03


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




----------------------------------------- Iteration   12(  11)  ---------------------------------------



 eigenvalue-minimisations  : 48856
 total energy-change (2. order) :-0.3980560E-05  (-0.1078249E-04)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8207490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.4651  1.2897  1.2897  0.8390  0.8390  0.0752  0.3989  0.2260  0.3157  0.2794

  free energy =  -0.906179141632E+03  energy without entropy=  -0.906234974914E+03


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




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



 eigenvalue-minimisations  : 38136
 total energy-change (2. order) :-0.1146676E-04  (-0.2941161E-05)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.5571  1.3910  1.3910  0.9649  0.9315  0.0752  0.5144  0.2260  0.3842  0.3128
  0.2790

  free energy =  -0.906179153098E+03  energy without entropy=  -0.906234883292E+03


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




----------------------------------------- Iteration   12(  13)  ---------------------------------------



 eigenvalue-minimisations  : 28936
 total energy-change (2. order) :-0.1565841E-04  (-0.9290759E-06)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8205927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.6544  1.6780  1.2094  1.2094  0.8721  0.0752  0.5658  0.2260  0.3604  0.3604
  0.3094  0.2768

  free energy =  -0.906179168757E+03  energy without entropy=  -0.906234902299E+03


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




----------------------------------------- Iteration   12(  14)  ---------------------------------------



 eigenvalue-minimisations  : 26560
 total energy-change (2. order) :-0.1291648E-04  (-0.3946767E-06)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8314
  2.7378  1.9466  1.1945  1.1945  0.8210  0.6603  0.6603  0.0752  0.4115  0.2260
  0.3130  0.2897  0.2777

  free energy =  -0.906179181673E+03  energy without entropy=  -0.906234919964E+03


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




----------------------------------------- Iteration   12(  15)  ---------------------------------------



 eigenvalue-minimisations  : 28904
 total energy-change (2. order) :-0.1359399E-04  (-0.1725939E-06)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8576
  2.7673  2.1128  1.2683  1.2683  0.9023  0.9023  0.0752  0.6498  0.5631  0.3963
  0.2260  0.3142  0.2760  0.2845

  free energy =  -0.906179195267E+03  energy without entropy=  -0.906234929053E+03


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




----------------------------------------- Iteration   12(  16)  ---------------------------------------



 eigenvalue-minimisations  : 27584
 total energy-change (2. order) :-0.1252763E-04  (-0.1223857E-06)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8815
  2.8687  2.3312  1.3964  1.3964  0.9779  0.9779  0.0752  0.6504  0.6504  0.2260
  0.4082  0.3900  0.3138  0.2854  0.2752

  free energy =  -0.906179207795E+03  energy without entropy=  -0.906234935918E+03


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




----------------------------------------- Iteration   12(  17)  ---------------------------------------



 eigenvalue-minimisations  : 29248
 total energy-change (2. order) :-0.1208638E-04  (-0.1027036E-06)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8995
  3.1170  2.4631  1.4550  1.4550  1.0060  1.0060  0.7130  0.7130  0.0752  0.5530
  0.3975  0.2260  0.3388  0.3136  0.2839  0.2755

  free energy =  -0.906179219881E+03  energy without entropy=  -0.906234951224E+03


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




----------------------------------------- Iteration   12(  18)  ---------------------------------------



 eigenvalue-minimisations  : 27120
 total energy-change (2. order) :-0.9156414E-05  (-0.8262490E-07)
 number of electron    1015.9998778 magnetization 
 augmentation part      306.8206474 magnetization 

  free energy =  -0.906179229038E+03  energy without entropy=  -0.906234957346E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1323       2 -68.0038       3 -68.2037       4 -68.2192       5 -68.1505
       6 -68.1758       7 -68.0217       8 -68.0932       9 -68.1337      10 -67.8914
      11 -68.2042      12 -68.1874      13 -68.1449      14 -68.1709      15 -67.9734
      16 -68.0923      17 -68.1324      18 -68.0101      19 -68.2023      20 -68.2141
      21 -68.1439      22 -68.1763      23 -67.9977      24 -68.0932      25 -68.1329
      26 -67.9603      27 -68.2050      28 -68.2154      29 -68.1435      30 -68.1753
      31 -68.0202      32 -68.0938      33 -68.1317      34 -68.1895      35 -68.2010
      36 -68.1742      37 -68.1487      38 -68.1708      39 -67.9805      40 -68.0926
      41 -68.1303      42 -67.9677      43 -68.1994      44 -68.2185      45 -68.1456
      46 -68.1737      47 -68.0015      48 -68.0945      49 -68.1338      50 -67.9976
      51 -68.2031      52 -68.2155      53 -68.1466      54 -68.1767      55 -67.9884
      56 -68.0931      57 -68.1306      58 -67.9920      59 -68.1999      60 -68.2078
      61 -68.1455      62 -68.1733      63 -67.9993      64 -68.0932      65 -68.1325
      66 -67.9973      67 -68.2032      68 -68.2192      69 -68.1483      70 -68.1757
      71 -67.9894      72 -68.0940      73 -31.2723      74 -35.9920      75 -35.7885
      76 -65.5810
 
 
 
 E-fermi :   3.8523     XC(G=0):  -8.0162     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2329      2.00000
      2     -70.2033      2.00000
      3     -70.1864      2.00000
      4     -70.1843      2.00000
      5     -70.1829      2.00000
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     10     -70.1672      2.00000
     11     -70.1656      2.00000
     12     -70.1653      2.00000
     13     -70.1559      2.00000
     14     -70.1554      2.00000
     15     -70.1544      2.00000
     16     -70.1532      2.00000
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     18     -70.1402      2.00000
     19     -70.1354      2.00000
     20     -70.1291      2.00000
     21     -70.1218      2.00000
     22     -70.1213      2.00000
     23     -70.1207      2.00000
     24     -70.1188      2.00000
     25     -70.1181      2.00000
     26     -70.1176      2.00000
     27     -70.1150      2.00000
     28     -70.1126      2.00000
     29     -70.0912      2.00000
     30     -70.0849      2.00000
     31     -70.0845      2.00000
     32     -70.0835      2.00000
     33     -70.0826      2.00000
     34     -70.0774      2.00000
     35     -70.0770      2.00000
     36     -70.0763      2.00000
     37     -70.0762      2.00000
     38     -70.0733      2.00000
     39     -70.0722      2.00000
     40     -70.0720      2.00000
     41     -70.0716      2.00000
     42     -70.0614      2.00000
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     44     -70.0607      2.00000
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     46     -70.0445      2.00000
     47     -70.0284      2.00000
     48     -70.0278      2.00000
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     50     -70.0275      2.00000
     51     -70.0197      2.00000
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     55     -70.0166      2.00000
     56     -69.9904      2.00000
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     67     -69.9071      2.00000
     68     -69.9032      2.00000
     69     -69.8880      2.00000
     70     -69.8820      2.00000
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     95     -34.7801      2.00000
     96     -34.7771      2.00000
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    200     -34.1321      2.00000
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    203     -34.1301      2.00000
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    209     -34.0878      2.00000
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    226     -33.9986      2.00000
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 k-point    25 :      -0.2000   -0.2000    0.3333
  band No.  band energies     occupation 
      1     -70.2283      2.00000
      2     -70.2010      2.00000
      3     -70.1975      2.00000
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    485       3.2437      2.00015
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    493       3.4473      2.01473
    494       3.4582      2.01755
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    497       3.5341      2.04697
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    286     -33.7035      2.00000
    287     -33.6985      2.00000
    288     -33.6949      2.00000
    289     -12.9172      2.00000
    290      -4.4790      2.00000
    291      -4.2686      2.00000
    292      -4.0295      2.00000
    293      -4.0255      2.00000
    294      -3.6901      2.00000
    295      -3.6173      2.00000
    296      -3.2938      2.00000
    297      -3.2830      2.00000
    298      -2.8960      2.00000
    299      -2.6114      2.00000
    300      -2.4041      2.00000
    301      -2.2585      2.00000
    302      -2.1168      2.00000
    303      -1.8901      2.00000
    304      -1.8466      2.00000
    305      -1.8076      2.00000
    306      -1.6568      2.00000
    307      -1.6518      2.00000
    308      -1.6311      2.00000
    309      -1.6251      2.00000
    310      -1.4720      2.00000
    311      -1.4627      2.00000
    312      -1.4419      2.00000
    313      -1.4207      2.00000
    314      -1.3804      2.00000
    315      -1.3673      2.00000
    316      -1.3571      2.00000
    317      -1.2678      2.00000
    318      -1.2266      2.00000
    319      -1.2067      2.00000
    320      -1.1936      2.00000
    321      -1.1877      2.00000
    322      -1.1757      2.00000
    323      -1.1139      2.00000
    324      -1.1078      2.00000
    325      -1.0399      2.00000
    326      -1.0325      2.00000
    327      -1.0126      2.00000
    328      -0.9992      2.00000
    329      -0.9926      2.00000
    330      -0.9796      2.00000
    331      -0.9511      2.00000
    332      -0.9198      2.00000
    333      -0.9068      2.00000
    334      -0.8660      2.00000
    335      -0.8574      2.00000
    336      -0.7901      2.00000
    337      -0.7861      2.00000
    338      -0.7800      2.00000
    339      -0.7688      2.00000
    340      -0.6551      2.00000
    341      -0.6428      2.00000
    342      -0.6066      2.00000
    343      -0.5903      2.00000
    344      -0.5632      2.00000
    345      -0.5370      2.00000
    346      -0.5217      2.00000
    347      -0.3802      2.00000
    348      -0.3221      2.00000
    349      -0.2952      2.00000
    350      -0.2734      2.00000
    351      -0.2459      2.00000
    352      -0.1917      2.00000
    353      -0.1563      2.00000
    354      -0.1411      2.00000
    355      -0.1026      2.00000
    356      -0.0997      2.00000
    357      -0.0549      2.00000
    358      -0.0511      2.00000
    359      -0.0367      2.00000
    360      -0.0221      2.00000
    361      -0.0050      2.00000
    362       0.0191      2.00000
    363       0.0400      2.00000
    364       0.0628      2.00000
    365       0.0782      2.00000
    366       0.1208      2.00000
    367       0.1478      2.00000
    368       0.2033      2.00000
    369       0.2463      2.00000
    370       0.3775      2.00000
    371       0.4193      2.00000
    372       0.4610      2.00000
    373       0.4680      2.00000
    374       0.4941      2.00000
    375       0.5257      2.00000
    376       0.5551      2.00000
    377       0.5785      2.00000
    378       0.5978      2.00000
    379       0.6004      2.00000
    380       0.6144      2.00000
    381       0.6181      2.00000
    382       0.6234      2.00000
    383       0.6332      2.00000
    384       0.6504      2.00000
    385       0.6588      2.00000
    386       0.6630      2.00000
    387       0.6991      2.00000
    388       0.7854      2.00000
    389       0.7993      2.00000
    390       0.8070      2.00000
    391       0.8169      2.00000
    392       0.8304      2.00000
    393       0.8468      2.00000
    394       0.8710      2.00000
    395       0.8934      2.00000
    396       0.8980      2.00000
    397       0.9307      2.00000
    398       0.9366      2.00000
    399       0.9418      2.00000
    400       0.9918      2.00000
    401       1.0753      2.00000
    402       1.1063      2.00000
    403       1.1142      2.00000
    404       1.1418      2.00000
    405       1.1477      2.00000
    406       1.1768      2.00000
    407       1.2111      2.00000
    408       1.2292      2.00000
    409       1.2353      2.00000
    410       1.2541      2.00000
    411       1.3053      2.00000
    412       1.3430      2.00000
    413       1.3535      2.00000
    414       1.3694      2.00000
    415       1.3841      2.00000
    416       1.3903      2.00000
    417       1.3974      2.00000
    418       1.4081      2.00000
    419       1.4166      2.00000
    420       1.4278      2.00000
    421       1.4338      2.00000
    422       1.5110      2.00000
    423       1.5185      2.00000
    424       1.5386      2.00000
    425       1.5457      2.00000
    426       1.5606      2.00000
    427       1.5666      2.00000
    428       1.5779      2.00000
    429       1.6040      2.00000
    430       1.6323      2.00000
    431       1.6463      2.00000
    432       1.7344      2.00000
    433       1.7372      2.00000
    434       1.7511      2.00000
    435       1.7756      2.00000
    436       1.7919      2.00000
    437       1.8150      2.00000
    438       1.8223      2.00000
    439       1.8239      2.00000
    440       1.8424      2.00000
    441       1.8523      2.00000
    442       1.8613      2.00000
    443       1.8898      2.00000
    444       1.9302      2.00000
    445       1.9500      2.00000
    446       1.9747      2.00000
    447       1.9969      2.00000
    448       2.0032      2.00000
    449       2.0109      2.00000
    450       2.0217      2.00000
    451       2.0983      2.00000
    452       2.1179      2.00000
    453       2.1312      2.00000
    454       2.1598      2.00000
    455       2.1698      2.00000
    456       2.1806      2.00000
    457       2.1898      2.00000
    458       2.2056      2.00000
    459       2.2330      2.00000
    460       2.2790      2.00000
    461       2.2850      2.00000
    462       2.3061      2.00000
    463       2.3223      2.00000
    464       2.3476      2.00000
    465       2.3591      2.00000
    466       2.3830      2.00000
    467       2.3926      2.00000
    468       2.5583      2.00000
    469       2.5756      2.00000
    470       2.6104      2.00000
    471       2.6443      2.00000
    472       2.6786      2.00000
    473       2.6959      2.00000
    474       2.7538      2.00000
    475       2.8004      2.00000
    476       2.8481      2.00000
    477       3.1076      2.00000
    478       3.1189      2.00000
    479       3.1265      2.00000
    480       3.2272      2.00009
    481       3.2850      2.00045
    482       3.2933      2.00056
    483       3.3311      2.00142
    484       3.3444      2.00194
    485       3.4209      2.00932
    486       3.4324      2.01145
    487       3.4449      2.01416
    488       3.4585      2.01764
    489       3.4705      2.02120
    490       3.4781      2.02369
    491       3.4831      2.02544
    492       3.5014      2.03248
    493       3.5120      2.03695
    494       3.5185      2.03983
    495       3.5232      2.04196
    496       3.5282      2.04423
    497       3.5560      2.05693
    498       3.5940      2.06965
    499       3.5981      2.07030
    500       3.6055      2.07089
    501       3.6596      2.04186
    502       3.6643      2.03554
    503       3.6805      2.00744
    504       3.6973      1.96690
    505       3.7060      1.94075
    506       3.7309      1.84651
    507       3.7678      1.64946
    508       3.7891      1.50655
    509       3.8306      1.18254
    510       3.8477      1.03951
    511       3.9010      0.60111
    512       3.9546      0.24729
    513       3.9679      0.18051
    514       3.9905      0.08671
    515       4.0007      0.05269
    516       4.1783     -0.04338
    517       4.2036     -0.03231
    518       4.2913     -0.00810
    519       4.2929     -0.00787
    520       4.3178     -0.00483
    521       4.3419     -0.00292
    522       4.3830     -0.00113
    523       4.4651     -0.00013
    524       4.5447     -0.00001
    525       4.5810     -0.00000
    526       4.6711     -0.00000
    527       4.6808     -0.00000
    528       4.7076     -0.00000
    529       4.7437     -0.00000
    530       4.7952     -0.00000
    531       4.8143     -0.00000
    532       4.8240     -0.00000
    533       4.9460     -0.00000
    534       5.0346     -0.00000
    535       5.0511     -0.00000
    536       5.0560     -0.00000
    537       5.0584     -0.00000
    538       5.0757     -0.00000
    539       5.0835     -0.00000
    540       5.1262     -0.00000
    541       5.1398     -0.00000
    542       5.1606     -0.00000
    543       5.1760     -0.00000
    544       5.1887     -0.00000
    545       5.2158     -0.00000
    546       5.2422     -0.00000
    547       5.2760     -0.00000
    548       5.3011     -0.00000
    549       5.3572     -0.00000
    550       5.3945     -0.00000
    551       5.4067     -0.00000
    552       5.4197     -0.00000
    553       5.4214     -0.00000
    554       5.4259     -0.00000
    555       5.4812     -0.00000
    556       5.4941     -0.00000
    557       5.5013     -0.00000
    558       5.5082     -0.00000
    559       5.5190     -0.00000
    560       5.5257     -0.00000
    561       5.5621     -0.00000
    562       5.5720     -0.00000
    563       5.5825     -0.00000
    564       5.6080     -0.00000
    565       5.6560     -0.00000
    566       5.6658     -0.00000
    567       5.6823     -0.00000
    568       5.6888     -0.00000
    569       5.7050     -0.00000
    570       5.7138     -0.00000
    571       5.7184     -0.00000
    572       5.7311     -0.00000
    573       5.7596     -0.00000
    574       5.7748     -0.00000
    575       5.7986     -0.00000
    576       5.8131     -0.00000
    577       5.8350     -0.00000
    578       5.8566     -0.00000
    579       5.8804     -0.00000
    580       5.8846     -0.00000
    581       5.9086     -0.00000
    582       5.9808     -0.00000
    583       5.9902     -0.00000
    584       6.0435     -0.00000
    585       6.0712     -0.00000
    586       6.0868     -0.00000
    587       6.0977     -0.00000
    588       6.1589     -0.00000
    589       6.1777     -0.00000
    590       6.1861     -0.00000
    591       6.2033     -0.00000
    592       6.2233     -0.00000
    593       6.2447     -0.00000
    594       6.2601     -0.00000
    595       6.2702     -0.00000
    596       6.2835     -0.00000
    597       6.2891     -0.00000
    598       6.3119     -0.00000
    599       6.3323     -0.00000
    600       6.3528     -0.00000
    601       6.3822     -0.00000
    602       6.3966     -0.00000
    603       6.4119     -0.00000
    604       6.4237     -0.00000
    605       6.4436     -0.00000
    606       6.5083     -0.00000
    607       6.5149     -0.00000
    608       6.5426     -0.00000
    609       6.5836     -0.00000
    610       6.5945     -0.00000
    611       6.6033     -0.00000
    612       6.6089     -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
-28.637  13.161   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.161   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.315   0.000   0.000   9.140  -0.000  -0.000
  0.063   0.007   0.000 -28.427   0.000  -0.000   9.211  -0.000
  0.000  -0.000   0.000   0.000 -28.316  -0.000  -0.000   9.140
 -0.000  -0.000   9.140  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.211  -0.000   0.000   5.394   0.000
 -0.000   0.000  -0.000  -0.000   9.140   0.000   0.000   5.411
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000   0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000   0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000   0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000   0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.370  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.000  -0.000  -0.159   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000  -0.000   0.357   0.000  -0.000  -0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.000   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   4.198   0.001  -0.001   0.000  -0.000  -1.942  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.001   4.019   0.000  -0.001   0.000  -0.000  -1.874  -0.000
 -0.030  -0.159  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.000   3.674  -0.000   0.000   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.357   0.000  -0.001  -0.000   4.017  -0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
 -0.000  -0.000  -0.044   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.995
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  458669.59663458657.89802************   -37.10388   -30.22162   -53.28028
  Hartree491850.86799491809.71829************    -7.27445   -11.73505   -20.18621
  E(xc)   -4794.12783 -4793.98261 -4799.73261    -0.19894    -0.05240    -0.14459
  Local  ************************995704.71846    36.82348    37.98329    69.66876
  n-local   -99.26428   -99.23078  -136.82373     0.18358     0.01507    -1.03613
  augment  4735.47254  4735.47981  4719.83300    -0.35095     0.36092     0.19101
  Kinetic 12693.80830 12684.57187 12681.19504     9.10836     3.61522     4.22856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -48.9075440    -49.1530167    -26.8116141      1.1871935     -0.0345579     -0.5588778
  in kB      -34.8188292    -34.9935890    -19.0880371      0.8452006     -0.0246028     -0.3978828
  external PRESSURE =     -29.6334851 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E-02 -.545E-02 0.576E+04   0.827E-02 0.131E-01 -.575E+04   -.214E-02 -.258E-02 -.636E+01   0.460E-03 -.561E-03 0.223E-02
   0.897E+01 0.744E+02 -.576E+04   -.880E+01 -.738E+02 0.575E+04   -.174E+00 -.286E+00 0.638E+01   0.138E-02 -.114E-02 -.868E-03
   -.183E+00 -.106E+00 0.258E+04   0.184E+00 0.113E+00 -.258E+04   -.420E-02 0.612E-03 -.531E+00   -.544E-04 -.296E-03 0.782E-03
   0.264E+00 0.446E+01 -.245E+04   -.190E+00 -.439E+01 0.245E+04   -.656E-01 -.730E-01 0.724E+00   0.448E-03 -.662E-03 -.362E-02
   -.376E+01 -.883E+00 -.787E+03   0.383E+01 0.898E+00 0.787E+03   -.410E-01 -.204E-01 -.809E-01   -.149E-03 -.569E-03 -.375E-02
   0.258E+00 -.107E+01 0.900E+03   -.229E+00 0.109E+01 -.900E+03   -.140E-01 -.108E-02 0.154E-01   0.183E-03 -.523E-04 -.181E-02
   -.238E+02 0.153E+01 -.422E+04   0.238E+02 -.155E+01 0.422E+04   0.825E-01 0.352E-01 -.147E+01   -.103E-02 -.252E-02 -.203E-02
   0.796E-01 -.104E+00 0.428E+04   -.659E-01 0.110E+00 -.428E+04   -.536E-02 -.414E-03 0.122E+01   0.275E-04 -.147E-02 0.322E-02
   0.479E-02 0.548E-01 0.576E+04   0.268E-02 -.580E-01 -.575E+04   -.408E-02 -.416E-02 -.634E+01   -.215E-02 0.421E-03 0.209E-02
   0.370E+02 -.185E+02 -.569E+04   -.377E+02 0.187E+02 0.569E+04   0.664E+00 -.470E+00 0.571E+00   0.109E-02 0.235E-02 0.968E-04
   -.225E+00 -.231E+00 0.258E+04   0.221E+00 0.220E+00 -.258E+04   0.348E-02 0.105E-01 -.506E+00   -.620E-03 0.161E-03 0.111E-02
   0.638E+00 -.446E+01 -.246E+04   -.491E+00 0.450E+01 0.246E+04   -.154E+00 -.341E-01 0.151E+00   0.436E-03 0.778E-03 -.300E-02
   -.186E+01 -.331E+01 -.786E+03   0.186E+01 0.337E+01 0.786E+03   0.203E-01 -.345E-01 -.137E+00   -.108E-03 0.476E-03 -.414E-02
   -.724E+00 0.206E+00 0.898E+03   0.711E+00 -.193E+00 -.898E+03   0.186E-01 -.148E-01 -.843E-02   0.277E-04 0.324E-03 -.139E-02
   0.232E+02 0.887E+01 -.421E+04   -.230E+02 -.860E+01 0.421E+04   -.388E+00 -.343E+00 -.148E+01   -.387E-03 0.149E-02 -.309E-02
   -.193E-02 0.250E-01 0.428E+04   -.175E-02 -.205E-01 -.428E+04   -.440E-02 -.291E-02 0.125E+01   -.942E-03 0.104E-02 0.360E-02
   -.313E-01 -.575E-01 0.576E+04   0.178E-01 0.449E-01 -.575E+04   0.428E-02 0.664E-02 -.634E+01   -.957E-03 0.139E-03 0.195E-02
   0.909E+01 -.446E+02 -.576E+04   -.909E+01 0.447E+02 0.576E+04   0.109E-01 -.202E+00 0.723E+01   0.962E-03 -.111E-02 -.366E-03
   -.414E+00 0.331E+00 0.258E+04   0.410E+00 -.328E+00 -.258E+04   -.111E-02 -.593E-02 -.511E+00   -.328E-03 0.137E-03 0.960E-03
   -.137E+01 0.167E+01 -.246E+04   0.139E+01 -.179E+01 0.246E+04   -.105E-01 0.122E+00 0.745E+00   0.285E-03 -.892E-04 -.271E-02
   -.260E+01 0.396E+01 -.788E+03   0.262E+01 -.401E+01 0.788E+03   0.871E-02 0.342E-01 -.116E+00   -.118E-03 0.877E-04 -.373E-02
   -.496E-01 0.987E+00 0.900E+03   0.834E-01 -.998E+00 -.900E+03   -.118E-01 -.109E-01 0.199E-01   0.188E-03 -.265E-03 -.179E-02
   0.106E+02 -.173E+02 -.423E+04   -.103E+02 0.171E+02 0.423E+04   -.456E+00 0.356E+00 -.146E+01   -.943E-03 0.874E-03 -.719E-03
   0.413E-01 0.876E-01 0.428E+04   -.358E-01 -.899E-01 -.428E+04   -.332E-02 0.334E-02 0.123E+01   0.451E-03 0.430E-03 0.238E-02
   0.950E-01 0.486E-02 0.576E+04   -.107E+00 0.566E-02 -.575E+04   0.444E-02 -.379E-02 -.633E+01   0.399E-03 -.107E-02 0.200E-02
   -.757E+01 0.993E+01 -.573E+04   0.749E+01 -.109E+02 0.573E+04   -.154E-01 0.735E+00 0.666E+01   0.957E-03 -.189E-02 -.377E-04
   0.374E+00 -.187E-01 0.258E+04   -.385E+00 0.188E-01 -.258E+04   0.172E-01 0.168E-02 -.507E+00   0.287E-03 -.399E-03 0.500E-03
   0.326E+01 -.635E+01 -.245E+04   -.325E+01 0.654E+01 0.245E+04   -.315E-01 -.186E+00 0.715E+00   0.457E-03 -.519E-03 -.245E-02
   0.268E+01 0.276E+00 -.785E+03   -.271E+01 -.276E+00 0.785E+03   -.579E-03 -.799E-02 -.119E+00   0.463E-03 -.481E-03 -.365E-02
   0.446E-01 -.156E+01 0.902E+03   -.533E-01 0.156E+01 -.902E+03   0.170E-02 0.927E-02 0.991E-02   0.476E-04 -.165E-04 -.182E-02
   0.282E+02 0.463E+01 -.422E+04   -.282E+02 -.471E+01 0.422E+04   0.451E-01 0.791E-01 -.127E+01   0.220E-02 -.190E-02 -.102E-02
   0.435E-01 -.155E+00 0.428E+04   -.460E-01 0.159E+00 -.428E+04   0.292E-03 -.104E-01 0.123E+01   0.914E-03 -.713E-03 0.255E-02
   0.101E+00 0.486E-01 0.576E+04   -.103E+00 -.517E-01 -.575E+04   0.183E-02 0.215E-02 -.635E+01   0.134E-02 -.740E-03 0.205E-02
   -.270E+02 0.803E+00 -.550E+04   0.269E+02 -.919E+00 0.550E+04   0.196E-01 -.609E-02 0.191E+01   -.349E-03 0.225E-02 0.767E-03
   0.266E+00 -.512E+00 0.258E+04   -.281E+00 0.482E+00 -.258E+04   0.176E-02 -.278E-03 -.516E+00   0.459E-03 -.125E-03 0.176E-02
   0.250E+01 -.427E+00 -.247E+04   -.248E+01 0.387E+00 0.247E+04   0.350E-01 0.524E-01 -.185E+00   -.336E-03 0.654E-03 -.225E-02
   0.533E+00 -.483E+01 -.786E+03   -.521E+00 0.482E+01 0.786E+03   -.308E-01 0.236E-01 -.536E-01   0.335E-03 0.356E-03 -.382E-02
   0.104E+01 0.381E+00 0.899E+03   -.100E+01 -.375E+00 -.899E+03   -.106E-01 -.489E-02 -.221E-01   0.165E-04 0.211E-03 -.164E-02
   -.242E+02 -.470E+01 -.421E+04   0.242E+02 0.517E+01 0.421E+04   0.183E+00 -.647E+00 -.147E+01   0.177E-02 0.149E-02 -.186E-02
   0.104E+00 0.628E-01 0.428E+04   -.100E+00 -.586E-01 -.428E+04   0.497E-03 0.146E-02 0.125E+01   0.206E-02 0.459E-03 0.268E-02
   0.123E+00 -.499E-01 0.576E+04   -.110E+00 0.461E-01 -.575E+04   -.545E-02 -.118E-02 -.636E+01   0.644E-03 0.181E-02 0.186E-02
   0.217E+02 -.256E+02 -.573E+04   -.216E+02 0.262E+02 0.573E+04   0.433E-01 -.551E+00 0.640E+01   0.153E-02 -.988E-03 0.773E-03
   0.350E+00 0.496E+00 0.258E+04   -.348E+00 -.483E+00 -.258E+04   0.180E-02 0.439E-02 -.518E+00   0.277E-03 0.523E-03 0.129E-02
   0.113E+02 0.604E+01 -.245E+04   -.114E+02 -.615E+01 0.245E+04   0.141E+00 0.126E+00 0.664E+00   0.530E-03 -.126E-03 -.128E-02
   0.195E+00 0.408E+01 -.790E+03   -.207E+00 -.407E+01 0.790E+03   -.103E-02 -.327E-01 -.596E-01   0.271E-03 0.816E-04 -.356E-02
   0.117E+01 0.120E+01 0.901E+03   -.118E+01 -.121E+01 -.901E+03   -.110E-02 -.172E-02 0.299E-02   -.976E-04 -.189E-03 -.171E-02
   0.653E+01 -.927E+01 -.424E+04   -.637E+01 0.862E+01 0.424E+04   -.409E-01 0.837E+00 -.154E+01   0.209E-02 0.618E-03 0.291E-03
   0.111E+00 0.998E-01 0.428E+04   -.122E+00 -.101E+00 -.428E+04   0.462E-02 0.829E-02 0.122E+01   -.109E-03 0.253E-03 0.225E-02
   -.950E-01 -.249E-01 0.576E+04   0.984E-01 0.211E-01 -.575E+04   0.244E-03 0.110E-02 -.635E+01   -.854E-03 0.142E-03 0.211E-02
   -.558E+00 -.169E+02 -.577E+04   0.689E+00 0.163E+02 0.577E+04   -.298E-01 0.416E+00 0.640E+01   -.234E-02 -.163E-02 -.468E-03
   -.197E+00 -.248E+00 0.258E+04   0.194E+00 0.245E+00 -.258E+04   -.631E-02 -.543E-02 -.509E+00   -.234E-03 -.897E-04 0.569E-03
   -.255E+01 -.973E+01 -.246E+04   0.256E+01 0.981E+01 0.246E+04   0.219E-01 -.665E-01 0.782E+00   -.904E-03 -.398E-03 -.315E-02
   0.848E+00 -.883E+00 -.780E+03   -.854E+00 0.906E+00 0.780E+03   0.188E-01 -.908E-02 -.161E+00   -.316E-03 -.464E-03 -.313E-02
   -.263E+00 -.116E+01 0.901E+03   0.246E+00 0.119E+01 -.901E+03   0.659E-02 -.870E-02 0.302E-02   -.226E-03 0.137E-03 -.203E-02
   -.805E+01 -.131E+02 -.418E+04   0.807E+01 0.132E+02 0.418E+04   -.846E-01 -.610E-01 -.151E+01   -.137E-02 -.272E-02 -.832E-04
   -.106E+00 -.118E+00 0.428E+04   0.112E+00 0.128E+00 -.428E+04   -.209E-02 -.313E-02 0.124E+01   -.939E-03 0.684E-03 0.258E-02
   -.102E+00 0.572E-01 0.576E+04   0.999E-01 -.613E-01 -.575E+04   0.150E-02 0.111E-02 -.635E+01   0.813E-03 0.680E-03 0.183E-02
   -.281E+02 0.125E+01 -.573E+04   0.281E+02 -.131E+01 0.572E+04   -.510E-01 0.152E+00 0.699E+01   -.105E-02 0.283E-02 0.618E-03
   -.763E-01 -.233E+00 0.258E+04   0.806E-01 0.239E+00 -.258E+04   0.534E-03 0.482E-03 -.525E+00   0.157E-03 0.115E-03 0.306E-03
   -.341E+01 0.204E+01 -.245E+04   0.330E+01 -.209E+01 0.245E+04   0.118E+00 0.689E-01 0.693E+00   -.676E-04 0.836E-03 -.303E-02
   0.241E+00 -.255E+01 -.790E+03   -.253E+00 0.261E+01 0.790E+03   0.153E-01 -.432E-01 -.133E+00   -.285E-03 0.411E-04 -.392E-02
   -.200E+00 0.101E+01 0.900E+03   0.185E+00 -.102E+01 -.900E+03   -.120E-01 0.764E-03 0.548E-03   -.362E-04 0.209E-03 -.194E-02
   -.690E+01 0.216E+02 -.423E+04   0.652E+01 -.212E+02 0.423E+04   0.479E+00 -.389E+00 -.138E+01   -.135E-02 -.680E-04 -.152E-02
   -.108E+00 0.936E-01 0.428E+04   0.102E+00 -.928E-01 -.428E+04   0.713E-02 0.198E-02 0.122E+01   -.112E-02 0.348E-04 0.179E-02
   -.918E-01 -.389E-01 0.576E+04   0.920E-01 0.402E-01 -.575E+04   0.362E-03 -.429E-03 -.634E+01   0.312E-03 -.825E-03 0.175E-02
   -.304E+02 0.181E+02 -.577E+04   0.302E+02 -.175E+02 0.577E+04   0.118E+00 -.307E+00 0.624E+01   -.247E-02 -.131E-02 0.269E-03
   0.874E-01 0.498E+00 0.258E+04   -.785E-01 -.501E+00 -.258E+04   -.376E-02 -.184E-02 -.526E+00   0.555E-04 -.223E-04 0.510E-03
   -.114E+02 0.657E+01 -.245E+04   0.115E+02 -.662E+01 0.245E+04   -.654E-01 0.467E-01 0.801E+00   -.765E-03 -.371E-03 -.169E-02
   0.191E+01 0.358E+01 -.782E+03   -.192E+01 -.364E+01 0.782E+03   0.296E-01 0.604E-01 -.110E+00   -.173E-03 0.416E-03 -.339E-02
   -.120E+01 0.119E+00 0.902E+03   0.120E+01 -.138E+00 -.902E+03   0.101E-01 0.106E-01 -.799E-02   -.965E-04 -.352E-03 -.175E-02
   -.315E+01 0.426E+01 -.418E+04   0.299E+01 -.450E+01 0.418E+04   0.187E+00 0.141E+00 -.128E+01   -.851E-03 0.294E-02 0.691E-03
   -.159E+00 0.268E-01 0.428E+04   0.158E+00 -.354E-01 -.428E+04   -.262E-02 0.307E-02 0.123E+01   -.341E-03 -.715E-03 0.270E-02
   0.829E+01 -.564E+01 -.426E+03   -.835E+01 0.595E+01 0.428E+03   -.863E-02 -.223E+00 -.196E+01   0.814E-04 0.122E-03 0.160E-03
   -.182E+02 0.569E+02 -.383E+03   0.200E+02 -.625E+02 0.387E+03   -.172E+01 0.572E+01 -.380E+01   0.114E-03 0.148E-03 0.423E-03
   0.424E+02 -.413E+02 -.384E+03   -.468E+02 0.452E+02 0.387E+03   0.456E+01 -.407E+01 -.337E+01   0.169E-03 0.143E-03 0.373E-03
   -.118E+02 -.103E+01 -.197E+04   0.186E+02 0.567E+01 0.196E+04   -.691E+01 -.453E+01 0.120E+02   0.720E-03 0.112E-02 0.171E-02
 -----------------------------------------------------------------------------------------------
   0.351E+01 0.361E+01 0.784E+01   -.313E-11 -.924E-13 -.114E-11   -.349E+01 -.361E+01 -.779E+01   0.944E-03 0.115E-02 -.286E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.004964      0.004431      1.625804
      2.36835      2.44485     17.78042         0.003635      0.295935      0.023209
      0.79509      0.79509      9.97546        -0.003922      0.007583      0.109272
      2.38615      2.39319     14.74473         0.008102     -0.007693     -0.111967
      0.79770      0.79534     13.17083         0.028381     -0.005536     -0.118545
      2.38528      2.38528     11.56565         0.014901      0.015203      0.065230
      0.79947      0.78975     16.35989         0.060541      0.015428      0.137559
      2.38528      2.38528      8.38528         0.008166      0.004263     -1.644287
      0.79509      3.97546      6.79509         0.001057     -0.006991      1.630246
      2.35257      5.51702     17.88185        -0.055639     -0.220398      0.150998
      0.79509      3.97546      9.97546        -0.001307      0.000019      0.084515
      2.39540      5.56329     14.75682        -0.006259      0.013652     -0.212313
      0.79293      3.97606     13.16918         0.013543      0.023074     -0.095865
      2.38528      5.56565     11.56565         0.005417     -0.001436      0.091537
      0.79234      3.98122     16.37325        -0.231143     -0.074784     -0.001595
      2.38528      5.56565      8.38528        -0.009219      0.002563     -1.644034
      0.79509      7.15583      6.79509        -0.010376     -0.005856      1.632472
      2.38447      8.72394     17.79250         0.017249     -0.086230     -0.064802
      0.79509      7.15583      9.97546        -0.005124     -0.002959      0.099486
      2.39032      8.73338     14.74627         0.005924      0.004095     -0.177380
      0.79606      7.15458     13.16890         0.030210     -0.018611     -0.090558
      2.38528      8.74602     11.56565         0.022018     -0.022011      0.044900
      0.82487      7.14560     16.38405        -0.185745      0.074431      0.060152
      2.38528      8.74602      8.38528         0.002433      0.001448     -1.645760
      3.97546      0.79509      6.79509        -0.007014      0.005620      1.639172
      5.54067      2.31177     17.77995        -0.092488     -0.194769     -0.087324
      3.97546      0.79509      9.97546         0.006498      0.001277      0.079864
      5.56117      2.39061     14.74807        -0.019687      0.000392     -0.138425
      3.97599      0.79410     13.16832        -0.027177     -0.008174     -0.105144
      5.56565      2.38528     11.56565        -0.007200      0.009409      0.053355
      3.96184      0.78324     16.35616         0.019878     -0.002699      0.300429
      5.56565      2.38528      8.38528        -0.001471     -0.006676     -1.651434
      3.97546      3.97546      6.79509         0.001347     -0.001815      1.624921
      5.63101      5.60404     17.93300        -0.114815     -0.119251      0.076390
      3.97546      3.97546      9.97546        -0.012697     -0.030095      0.095454
      5.56525      5.56734     14.76400         0.049041      0.013082     -0.153027
      3.97853      3.97505     13.16929        -0.018788      0.017863     -0.075694
      5.56565      5.56565     11.56565         0.031440      0.001165      0.102805
      3.97183      3.98454     16.38983         0.165364     -0.177627     -0.071654
      5.56565      5.56565      8.38528         0.006006      0.006084     -1.654445
      3.97546      7.15583      6.79509         0.007861     -0.003203      1.626613
      5.61115      8.78236     17.77495         0.193124      0.139172     -0.066077
      3.97546      7.15583      9.97546         0.003257      0.017751      0.106796
      5.56358      8.74256     14.74997        -0.009061      0.010952     -0.118808
      3.97722      7.15571     13.17100        -0.013264     -0.023056     -0.092025
      5.56565      8.74602     11.56565        -0.016640     -0.011242      0.076861
      3.98540      7.12635     16.40759         0.118314      0.189892     -0.024224
      5.56565      8.74602      8.38528        -0.006043      0.007611     -1.639487
      7.15583      0.79509      6.79509         0.002591     -0.002640      1.628213
      8.76150      2.34204     17.80137         0.099302     -0.231249     -0.099139
      7.15583      0.79509      9.97546        -0.010204     -0.008907      0.084722
      8.74440      2.38756     14.74419         0.030805      0.013929     -0.167758
      7.15345      0.79630     13.16744         0.011735      0.013215     -0.126563
      8.74602      2.38528     11.56565        -0.010283      0.018785      0.054620
      7.15985      0.80826     16.34704        -0.066570      0.004469      0.195712
      8.74602      2.38528      8.38528         0.002713      0.008032     -1.652340
      7.15583      3.97546      6.79509         0.000046     -0.002356      1.635485
      8.74438      5.58220     17.76072        -0.038062      0.092125     -0.037251
      7.15583      3.97546      9.97546         0.004727      0.006184      0.121998
      8.74520      5.56639     14.74928         0.007960      0.020334     -0.129846
      7.15324      3.97713     13.17305         0.002250      0.016417     -0.127460
      8.74602      5.56565     11.56565        -0.027521     -0.005971      0.061385
      7.13669      3.98543     16.38321         0.092528      0.003563      0.167912
      8.74602      5.56565      8.38528        -0.000336      0.002760     -1.645953
      7.15583      7.15583      6.79509         0.000704     -0.000060      1.635533
      8.73972      8.81286     17.79532        -0.111288      0.235426     -0.068661
      7.15583      7.15583      9.97546         0.005000     -0.005510      0.068909
      8.75304      8.75001     14.73705         0.027153     -0.003977     -0.091751
      7.15482      7.15467     13.16669         0.018823     -0.004934     -0.141160
      8.74602      8.74602     11.56565         0.008682     -0.008640      0.067627
      7.18104      7.18412     16.35229         0.026527     -0.089056      0.183521
      8.74602      8.74602      8.38528        -0.004038     -0.006275     -1.647934
      2.38435      5.74063     19.65258        -0.069277      0.088264      0.004948
      5.65897      4.67804     20.43545         0.085965      0.073085      0.104961
      4.74891      6.09343     20.38975         0.113727     -0.193619     -0.086990
      5.41616      5.49980     19.87610        -0.177252      0.115320      0.154090
 -----------------------------------------------------------------------------------
    total drift:                                0.015122      0.003546      0.023724


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.1792290377 eV

  energy  without entropy=     -906.2349573459  energy(sigma->0) =     -906.19780514
 
 d Force = 0.5161179E-01[ 0.398E-01, 0.634E-01]  d Energy = 0.5178517E-01-0.173E-03
 d Force =-0.6945191E+03[-0.695E+03,-0.694E+03]  d Ewald  =-0.6945195E+03 0.356E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.051785  1 .order   -0.051612   -0.063436   -0.039788
  (g-gl).g = 0.983E-01      g.g   = 0.902E-01  gl.gl    = 0.105E+00
 g(Force)  = 0.902E-01   g(Stress)= 0.000E+00 ortho     = 0.669E-03
 gamma     =   0.93753
 trial     =   0.69853
 opt step  =   1.75671  (harmonic =   1.87378) maximal distance =0.05496489
 next E    =  -906.209968   (d E  =  -0.08252)


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




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



 eigenvalue-minimisations  : 46956
 total energy-change (2. order) : 0.4462146E+00  (-0.4120526E+01)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8134410 magnetization 

  free energy =  -0.905733005237E+03  energy without entropy=  -0.905784304776E+03


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




----------------------------------------- Iteration   13(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49976
 total energy-change (2. order) :-0.9101060E+00  (-0.6384311E+00)
 number of electron    1015.9998793 magnetization 
 augmentation part      306.8262755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2609
  0.2609

  free energy =  -0.906643111197E+03  energy without entropy=  -0.906624829528E+03


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58648
 total energy-change (2. order) : 0.3752107E+00  (-0.1974473E+00)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8098443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4167
  0.7578  0.0757

  free energy =  -0.906267900459E+03  energy without entropy=  -0.906332680149E+03


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60576
 total energy-change (2. order) : 0.3268118E-01  (-0.2477779E-01)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8378595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4334
  0.7727  0.0757  0.4520

  free energy =  -0.906235219275E+03  energy without entropy=  -0.906278333306E+03


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




----------------------------------------- Iteration   13(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59496
 total energy-change (2. order) : 0.2272898E-01  (-0.8179368E-02)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8190332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  1.3195  1.0837  0.0756  0.2384

  free energy =  -0.906212490296E+03  energy without entropy=  -0.906260643013E+03


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




----------------------------------------- Iteration   13(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57776
 total energy-change (2. order) :-0.3843084E-02  (-0.3874354E-02)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8210206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  1.7426  1.0213  0.0756  0.3750  0.2294

  free energy =  -0.906216333380E+03  energy without entropy=  -0.906260499021E+03


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




----------------------------------------- Iteration   13(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57944
 total energy-change (2. order) : 0.5648890E-02  (-0.2093234E-02)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8184518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  1.8138  1.0262  0.7312  0.0756  0.2279  0.3241

  free energy =  -0.906210684490E+03  energy without entropy=  -0.906256873651E+03


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




----------------------------------------- Iteration   13(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56608
 total energy-change (2. order) :-0.2554699E-04  (-0.3165410E-03)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8201465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  1.9820  1.0114  1.0114  0.0756  0.5440  0.2260  0.3050

  free energy =  -0.906210710037E+03  energy without entropy=  -0.906257282477E+03


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




----------------------------------------- Iteration   13(   9)  ---------------------------------------



 eigenvalue-minimisations  : 57224
 total energy-change (2. order) : 0.1269023E-04  (-0.1064663E-03)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8204655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.1718  1.1206  1.1206  0.6941  0.0756  0.2268  0.3137  0.3661

  free energy =  -0.906210697347E+03  energy without entropy=  -0.906257336136E+03


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




----------------------------------------- Iteration   13(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56352
 total energy-change (2. order) : 0.1643380E-04  (-0.5592754E-04)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8207783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.3761  1.2200  1.2200  0.8306  0.0756  0.5969  0.2268  0.3212  0.2879

  free energy =  -0.906210680913E+03  energy without entropy=  -0.906257407270E+03


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




----------------------------------------- Iteration   13(  11)  ---------------------------------------



 eigenvalue-minimisations  : 55448
 total energy-change (2. order) : 0.1180213E-04  (-0.2795389E-04)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8207540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.4542  1.2690  1.2690  0.8214  0.8214  0.0756  0.4006  0.2267  0.3172  0.2818

  free energy =  -0.906210669111E+03  energy without entropy=  -0.906257163085E+03


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




----------------------------------------- Iteration   13(  12)  ---------------------------------------



 eigenvalue-minimisations  : 49120
 total energy-change (2. order) :-0.3281428E-05  (-0.8866837E-05)
 number of electron    1015.9998791 magnetization 
 augmentation part      306.8207540 magnetization 

  free energy =  -0.906210672392E+03  energy without entropy=  -0.906257033755E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1282       2 -68.0200       3 -68.2002       4 -68.2218       5 -68.1481
       6 -68.1702       7 -68.0308       8 -68.0899       9 -68.1319      10 -67.9061
      11 -68.2022      12 -68.1901      13 -68.1414      14 -68.1650      15 -67.9731
      16 -68.0902      17 -68.1306      18 -68.0214      19 -68.2000      20 -68.2139
      21 -68.1408      22 -68.1701      23 -68.0033      24 -68.0900      25 -68.1290
      26 -67.9696      27 -68.2017      28 -68.2168      29 -68.1414      30 -68.1685
      31 -68.0323      32 -68.0907      33 -68.1316      34 -68.1896      35 -68.2004
      36 -68.1753      37 -68.1458      38 -68.1645      39 -67.9854      40 -68.0905
      41 -68.1294      42 -67.9763      43 -68.1981      44 -68.2212      45 -68.1423
      46 -68.1666      47 -68.0143      48 -68.0917      49 -68.1308      50 -68.0042
      51 -68.1994      52 -68.2164      53 -68.1456      54 -68.1697      55 -67.9893
      56 -68.0895      57 -68.1282      58 -67.9941      59 -68.1964      60 -68.2060
      61 -68.1440      62 -68.1666      63 -68.0082      64 -68.0905      65 -68.1304
      66 -68.0086      67 -68.2005      68 -68.2214      69 -68.1475      70 -68.1685
      71 -67.9983      72 -68.0911      73 -31.2360      74 -36.0288      75 -35.6400
      76 -65.5936
 
 
 
 E-fermi :   3.8557     XC(G=0):  -8.0137     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2313      2.00000
      2     -70.2024      2.00000
      3     -70.1869      2.00000
      4     -70.1839      2.00000
      5     -70.1818      2.00000
      6     -70.1776      2.00000
      7     -70.1721      2.00000
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      9     -70.1696      2.00000
     10     -70.1673      2.00000
     11     -70.1666      2.00000
     12     -70.1647      2.00000
     13     -70.1533      2.00000
     14     -70.1522      2.00000
     15     -70.1519      2.00000
     16     -70.1507      2.00000
     17     -70.1484      2.00000
     18     -70.1404      2.00000
     19     -70.1352      2.00000
     20     -70.1270      2.00000
     21     -70.1185      2.00000
     22     -70.1176      2.00000
     23     -70.1172      2.00000
     24     -70.1152      2.00000
     25     -70.1137      2.00000
     26     -70.1126      2.00000
     27     -70.1111      2.00000
     28     -70.1090      2.00000
     29     -70.0892      2.00000
     30     -70.0825      2.00000
     31     -70.0819      2.00000
     32     -70.0808      2.00000
     33     -70.0797      2.00000
     34     -70.0752      2.00000
     35     -70.0744      2.00000
     36     -70.0739      2.00000
     37     -70.0735      2.00000
     38     -70.0704      2.00000
     39     -70.0689      2.00000
     40     -70.0689      2.00000
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     42     -70.0594      2.00000
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     47     -70.0257      2.00000
     48     -70.0249      2.00000
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     55     -70.0160      2.00000
     56     -69.9994      2.00000
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     60     -69.9824      2.00000
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     63     -69.9529      2.00000
     64     -69.9413      2.00000
     65     -69.9241      2.00000
     66     -69.9193      2.00000
     67     -69.9137      2.00000
     68     -69.9092      2.00000
     69     -69.8940      2.00000
     70     -69.8896      2.00000
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     72     -69.8300      2.00000
     73     -34.9530      2.00000
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    150     -34.4319      2.00000
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    481       3.2739      2.00031
    482       3.2905      2.00048
    483       3.3247      2.00113
    484       3.3401      2.00162
    485       3.3959      2.00542
    486       3.4216      2.00887
    487       3.4376      2.01181
    488       3.4536      2.01545
    489       3.4599      2.01711
    490       3.4797      2.02310
    491       3.4831      2.02425
    492       3.4882      2.02606
    493       3.5115      2.03529
    494       3.5207      2.03928
    495       3.5260      2.04169
    496       3.5296      2.04332
    497       3.5538      2.05447
    498       3.5964      2.06947
    499       3.6007      2.07019
    500       3.6126      2.07089
    501       3.6583      2.04744
    502       3.6705      2.03129
    503       3.6792      2.01649
    504       3.7040      1.95727
    505       3.7109      1.93610
    506       3.7375      1.83185
    507       3.7726      1.64032
    508       3.8031      1.42828
    509       3.8322      1.19758
    510       3.8508      1.04120
    511       3.9093      0.56395
    512       3.9604      0.23456
    513       3.9754      0.16112
    514       3.9978      0.07299
    515       4.0027      0.05711
    516       4.1803     -0.04401
    517       4.2030     -0.03399
    518       4.2944     -0.00815
    519       4.2952     -0.00803
    520       4.3209     -0.00486
    521       4.3506     -0.00259
    522       4.3907     -0.00102
    523       4.4698     -0.00013
    524       4.5482     -0.00001
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--------------------------------------------------------------------------------------------------------


 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
-28.637  13.160   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.160   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.313   0.000   0.000   9.138  -0.000  -0.000
  0.063   0.007   0.000 -28.424   0.000  -0.000   9.209  -0.000
  0.000  -0.000   0.000   0.000 -28.314  -0.000  -0.000   9.139
 -0.000  -0.000   9.138  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.209  -0.000   0.000   5.395   0.000
 -0.000   0.000  -0.000  -0.000   9.139   0.000   0.000   5.412
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.001  -0.000  -0.158   0.000   0.000  -0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000  -0.000  -0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000  -0.000
  0.000   0.001   0.000   0.000  -0.000   0.000  -0.001  -0.000   4.198   0.002  -0.001   0.001  -0.000  -1.941  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.002   4.018   0.001  -0.001   0.000  -0.000  -1.874  -0.000
 -0.030  -0.158  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.001   0.001   3.674  -0.000   0.000   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.357   0.001  -0.001  -0.000   4.017  -0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   4.311   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -1.941  -0.000   0.000  -0.000   0.000   0.980   0.000  -0.000
 -0.000  -0.000  -0.044   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979   0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000   0.000   0.994
 -0.000  -0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.873  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -2.201  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  459741.14404459724.65492************   -35.42066   -27.89508   -52.42391
  Hartree492907.90257492863.10546************    -5.52492    -9.92755   -20.11300
  E(xc)   -4794.37605 -4794.23678 -4799.95521    -0.20924    -0.04256    -0.13786
  Local  ************************997848.76999    33.46493    33.93884    69.73710
  n-local   -98.00936   -97.74300  -135.56199     0.12749     0.27687    -1.10952
  augment  4735.31419  4735.30127  4719.76510    -0.41011     0.30751     0.19857
  Kinetic 12694.27956 12685.36336 12681.64434     9.34344     3.07388     3.53169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -47.6569587    -47.9428540    -24.6436612      1.3709261     -0.2680849     -0.3169322
  in kB      -33.9284980    -34.1320359    -17.5446028      0.9760057     -0.1908581     -0.2256341
  external PRESSURE =     -28.5350455 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E-01 -.963E-03 0.577E+04   0.170E-01 0.121E-01 -.576E+04   -.133E-02 -.346E-02 -.635E+01   -.202E-01 -.228E-02 0.145E-01
   0.779E+01 0.102E+03 -.576E+04   -.763E+01 -.101E+03 0.575E+04   -.161E+00 -.518E+00 0.622E+01   0.136E-01 0.131E-01 -.117E-01
   -.101E+00 -.808E-01 0.259E+04   0.106E+00 0.896E-01 -.259E+04   -.669E-02 0.111E-02 -.539E+00   -.583E-02 0.494E-04 -.335E-01
   -.738E+00 0.108E+02 -.246E+04   0.809E+00 -.108E+02 0.246E+04   -.689E-01 -.714E-01 0.753E+00   0.625E-02 0.470E-02 -.140E-01
   -.316E+01 -.551E+00 -.789E+03   0.323E+01 0.564E+00 0.789E+03   -.605E-01 -.277E-01 -.302E-01   0.140E-02 0.119E-02 -.131E-01
   -.439E+00 -.259E+01 0.902E+03   0.474E+00 0.262E+01 -.902E+03   -.107E-01 0.102E-01 -.594E-02   -.192E-02 -.107E-01 -.170E-01
   -.373E+02 0.317E+01 -.422E+04   0.372E+02 -.320E+01 0.422E+04   0.117E+00 0.395E-01 -.141E+01   0.339E-01 0.110E-01 -.368E-01
   0.425E-01 -.160E+00 0.429E+04   -.755E-02 0.230E+00 -.429E+04   -.478E-02 0.404E-02 0.121E+01   -.215E-01 -.682E-01 0.120E-01
   0.230E-01 0.846E-01 0.577E+04   0.178E-01 -.316E-01 -.576E+04   -.585E-02 -.294E-02 -.633E+01   -.301E-01 -.579E-01 0.231E-01
   0.330E+02 -.339E+02 -.570E+04   -.338E+02 0.341E+02 0.570E+04   0.745E+00 -.404E+00 0.596E+00   0.201E-01 -.566E-02 -.109E-01
   -.299E+00 -.288E+00 0.259E+04   0.301E+00 0.297E+00 -.259E+04   0.465E-02 0.117E-01 -.501E+00   -.590E-02 -.213E-01 -.911E-03
   -.857E+00 -.643E+01 -.247E+04   0.979E+00 0.651E+01 0.247E+04   -.161E+00 -.482E-01 0.178E+00   0.141E-01 -.450E-02 -.280E-02
   -.181E+01 -.309E+01 -.787E+03   0.179E+01 0.315E+01 0.788E+03   0.268E-01 -.389E-01 -.112E+00   0.911E-02 -.720E-02 -.354E-02
   -.168E+01 0.385E+00 0.900E+03   0.167E+01 -.371E+00 -.900E+03   0.247E-01 -.172E-01 -.254E-02   0.359E-03 -.116E-02 -.347E-02
   0.349E+02 0.956E+01 -.420E+04   -.349E+02 -.930E+01 0.421E+04   -.349E+00 -.362E+00 -.148E+01   0.317E-01 0.609E-03 -.239E-01
   -.601E-01 0.296E-01 0.429E+04   0.794E-01 -.266E-01 -.429E+04   -.247E-02 -.217E-02 0.124E+01   -.259E-01 0.317E-02 0.655E-01
   -.228E-01 -.970E-01 0.577E+04   0.332E-01 0.195E-01 -.576E+04   0.478E-02 0.683E-02 -.634E+01   -.264E-01 0.601E-01 0.224E-01
   0.708E+01 -.551E+02 -.577E+04   -.712E+01 0.552E+02 0.576E+04   0.277E-01 -.146E+00 0.732E+01   0.225E-01 -.730E-02 -.681E-02
   -.458E+00 0.364E+00 0.259E+04   0.460E+00 -.383E+00 -.259E+04   -.148E-02 -.523E-02 -.507E+00   -.675E-02 0.214E-01 -.284E-02
   -.194E+01 -.297E+01 -.247E+04   0.194E+01 0.289E+01 0.247E+04   -.126E-01 0.166E+00 0.780E+00   0.986E-02 -.140E-02 -.205E-01
   -.153E+01 0.332E+01 -.791E+03   0.154E+01 -.337E+01 0.791E+03   0.106E-01 0.399E-01 -.852E-01   0.470E-02 0.620E-02 -.512E-02
   -.557E+00 0.239E+01 0.902E+03   0.598E+00 -.241E+01 -.902E+03   -.856E-02 -.286E-01 -.411E-02   -.121E-02 0.118E-01 -.182E-01
   0.166E+02 -.215E+02 -.425E+04   -.164E+02 0.212E+02 0.425E+04   -.469E+00 0.365E+00 -.145E+01   0.359E-01 -.123E-01 -.289E-01
   0.125E-01 0.139E+00 0.429E+04   0.128E-01 -.204E+00 -.429E+04   -.276E-02 -.126E-03 0.123E+01   -.195E-01 0.649E-01 0.707E-02
   0.853E-01 0.133E-01 0.577E+04   -.101E+00 0.662E-02 -.576E+04   0.413E-02 -.489E-02 -.633E+01   0.329E-02 -.486E-02 0.168E-01
   -.125E+02 0.562E+00 -.574E+04   0.124E+02 -.157E+01 0.573E+04   0.309E-01 0.823E+00 0.665E+01   -.191E-01 0.758E-02 -.835E-02
   0.281E+00 -.441E-01 0.259E+04   -.292E+00 0.436E-01 -.259E+04   0.199E-01 0.183E-02 -.512E+00   -.111E-04 -.594E-03 -.233E-01
   0.991E+00 -.530E+01 -.246E+04   -.932E+00 0.548E+01 0.246E+04   -.791E-02 -.222E+00 0.721E+00   -.667E-02 -.167E-02 -.204E-01
   0.226E+01 0.267E+00 -.788E+03   -.229E+01 -.273E+00 0.788E+03   0.898E-02 -.744E-02 -.551E-01   0.189E-02 -.587E-03 -.546E-02
   0.713E+00 -.302E+01 0.903E+03   -.725E+00 0.304E+01 -.903E+03   -.744E-02 0.208E-01 -.199E-01   0.181E-02 -.124E-01 -.163E-01
   0.387E+02 0.718E+01 -.422E+04   -.387E+02 -.731E+01 0.422E+04   0.131E-01 0.101E+00 -.120E+01   -.101E-01 0.380E-02 -.212E-01
   0.702E-01 -.213E+00 0.429E+04   -.952E-01 0.282E+00 -.429E+04   0.148E-03 -.832E-02 0.123E+01   0.251E-01 -.675E-01 0.622E-02
   0.873E-01 0.811E-01 0.577E+04   -.966E-01 -.203E-01 -.576E+04   0.405E-02 0.136E-02 -.634E+01   0.490E-02 -.634E-01 0.272E-01
   -.341E+02 -.508E+01 -.551E+04   0.340E+02 0.492E+01 0.551E+04   -.114E+00 -.587E-02 0.198E+01   -.289E-01 -.197E-02 -.786E-02
   0.198E+00 -.645E+00 0.259E+04   -.213E+00 0.633E+00 -.259E+04   0.549E-03 0.766E-03 -.504E+00   -.345E-03 -.210E-01 0.158E-01
   0.535E+00 -.128E+01 -.249E+04   -.436E+00 0.122E+01 0.249E+04   0.337E-01 0.621E-01 -.169E+00   -.143E-01 0.572E-02 -.114E-01
   -.446E+00 -.495E+01 -.790E+03   0.474E+00 0.494E+01 0.790E+03   -.413E-01 0.164E-01 -.294E-01   -.236E-02 -.198E-02 0.652E-02
   0.202E+01 0.548E+00 0.900E+03   -.196E+01 -.547E+00 -.900E+03   -.234E-01 -.440E-02 -.253E-01   0.107E-02 0.215E-02 -.263E-02
   -.349E+02 -.607E+01 -.422E+04   0.350E+02 0.653E+01 0.422E+04   0.157E+00 -.635E+00 -.150E+01   -.922E-02 0.109E-01 -.139E-01
   0.158E+00 0.780E-01 0.429E+04   -.178E+00 -.750E-01 -.429E+04   -.307E-02 0.218E-02 0.125E+01   0.302E-01 0.306E-02 0.605E-01
   0.115E+00 -.896E-01 0.577E+04   -.106E+00 0.137E-01 -.576E+04   -.445E-02 -.398E-03 -.635E+01   0.378E-02 0.683E-01 0.260E-01
   0.301E+02 -.151E+02 -.574E+04   -.299E+02 0.159E+02 0.573E+04   0.181E-01 -.655E+00 0.629E+01   -.196E-01 -.927E-02 -.127E-01
   0.295E+00 0.638E+00 0.259E+04   -.292E+00 -.647E+00 -.259E+04   0.168E-02 0.292E-02 -.508E+00   0.117E-02 0.217E-01 0.130E-01
   0.107E+02 0.582E+01 -.246E+04   -.109E+02 -.590E+01 0.246E+04   0.204E+00 0.139E+00 0.666E+00   -.102E-02 -.293E-02 -.243E-01
   -.127E+01 0.392E+01 -.795E+03   0.126E+01 -.390E+01 0.795E+03   0.245E-02 -.281E-01 -.341E-01   0.359E-02 0.268E-02 0.697E-02
   0.182E+01 0.249E+01 0.902E+03   -.184E+01 -.252E+01 -.902E+03   -.896E-02 -.119E-01 -.264E-01   0.427E-02 0.101E-01 -.140E-01
   0.305E+01 -.103E+02 -.426E+04   -.283E+01 0.965E+01 0.426E+04   -.686E-01 0.830E+00 -.156E+01   -.451E-02 -.159E-01 -.142E-01
   0.141E+00 0.145E+00 0.429E+04   -.174E+00 -.207E+00 -.429E+04   0.444E-02 0.498E-02 0.122E+01   0.230E-01 0.644E-01 0.376E-02
   -.998E-01 -.245E-01 0.577E+04   0.844E-01 0.225E-01 -.576E+04   -.209E-04 0.129E-02 -.634E+01   0.170E-01 -.112E-02 0.129E-01
   0.607E+01 -.303E+02 -.578E+04   -.584E+01 0.294E+02 0.577E+04   -.856E-01 0.593E+00 0.631E+01   0.483E-02 0.146E-01 -.941E-02
   -.180E+00 -.253E+00 0.259E+04   0.170E+00 0.249E+00 -.259E+04   -.483E-02 -.681E-02 -.520E+00   0.585E-02 -.145E-02 -.350E-01
   0.498E+00 -.789E+01 -.246E+04   -.509E+00 0.795E+01 0.246E+04   0.615E-02 -.102E+00 0.795E+00   -.250E-03 -.508E-02 -.314E-01
   0.598E+00 -.302E+00 -.782E+03   -.594E+00 0.330E+00 0.782E+03   0.211E-01 -.115E-01 -.975E-01   -.309E-02 -.451E-02 -.883E-02
   -.246E+00 -.209E+01 0.902E+03   0.232E+00 0.214E+01 -.902E+03   0.844E-02 -.170E-02 -.342E-01   0.686E-04 -.139E-01 -.236E-01
   -.678E+01 -.166E+02 -.417E+04   0.682E+01 0.167E+02 0.417E+04   -.781E-01 -.824E-01 -.151E+01   -.236E-01 0.687E-02 -.513E-01
   -.907E-01 -.148E+00 0.429E+04   0.103E+00 0.218E+00 -.429E+04   -.377E-02 -.147E-02 0.123E+01   -.368E-02 -.609E-01 -.126E-01
   -.106E+00 0.861E-01 0.577E+04   0.789E-01 -.362E-01 -.576E+04   0.135E-02 0.415E-02 -.634E+01   0.252E-01 -.574E-01 0.205E-01
   -.228E+02 0.127E+01 -.573E+04   0.227E+02 -.133E+01 0.572E+04   0.377E-01 0.165E+00 0.699E+01   0.615E-02 -.605E-02 -.554E-02
   0.549E-01 -.258E+00 0.259E+04   -.597E-01 0.289E+00 -.259E+04   -.117E-02 -.817E-03 -.529E+00   0.632E-02 -.200E-01 -.391E-02
   0.170E+00 0.114E+01 -.246E+04   -.335E+00 -.121E+01 0.246E+04   0.119E+00 0.930E-01 0.717E+00   0.139E-02 0.207E-02 -.262E-01
   0.694E+00 -.170E+01 -.794E+03   -.698E+00 0.177E+01 0.794E+03   0.171E-01 -.544E-01 -.970E-01   -.675E-02 -.591E-02 -.659E-02
   -.258E+00 0.108E+01 0.902E+03   0.233E+00 -.110E+01 -.902E+03   -.461E-02 0.277E-02 -.191E-01   -.167E-02 0.141E-02 -.140E-01
   -.773E+01 0.244E+02 -.424E+04   0.736E+01 -.239E+02 0.424E+04   0.503E+00 -.399E+00 -.134E+01   -.232E-01 -.416E-02 -.267E-01
   -.104E+00 0.104E+00 0.429E+04   0.992E-01 -.101E+00 -.429E+04   0.911E-02 0.175E-02 0.122E+01   -.428E-02 0.103E-02 0.358E-01
   -.934E-01 -.689E-01 0.577E+04   0.727E-01 0.136E-01 -.576E+04   -.376E-03 -.335E-02 -.633E+01   0.226E-01 0.585E-01 0.211E-01
   -.359E+02 0.330E+02 -.578E+04   0.356E+02 -.323E+02 0.577E+04   0.142E+00 -.465E+00 0.607E+01   0.775E-03 -.616E-03 -.130E-01
   0.208E+00 0.539E+00 0.259E+04   -.206E+00 -.571E+00 -.259E+04   -.322E-02 0.211E-02 -.530E+00   0.554E-02 0.214E-01 -.343E-02
   -.994E+01 0.616E+01 -.245E+04   0.100E+02 -.619E+01 0.245E+04   -.112E+00 0.703E-01 0.797E+00   -.828E-02 0.323E-02 -.388E-01
   0.213E+01 0.211E+01 -.785E+03   -.213E+01 -.219E+01 0.785E+03   0.388E-01 0.802E-01 -.573E-01   -.844E-02 0.104E-01 -.268E-02
   -.149E+01 0.897E+00 0.903E+03   0.150E+01 -.931E+00 -.903E+03   0.147E-01 0.304E-02 -.431E-01   -.319E-02 0.124E-01 -.221E-01
   -.182E+01 0.741E+01 -.418E+04   0.167E+01 -.772E+01 0.418E+04   0.164E+00 0.127E+00 -.123E+01   -.286E-01 -.197E-02 -.451E-01
   -.159E+00 0.501E-01 0.429E+04   0.162E+00 -.117E+00 -.429E+04   -.450E-02 0.810E-03 0.122E+01   -.347E-02 0.599E-01 -.129E-01
   0.821E+01 -.669E+01 -.425E+03   -.829E+01 0.701E+01 0.427E+03   -.238E-01 -.244E+00 -.190E+01   0.106E-02 0.567E-04 -.144E-02
   -.228E+02 0.534E+02 -.383E+03   0.251E+02 -.589E+02 0.388E+03   -.224E+01 0.540E+01 -.419E+01   -.139E-03 0.603E-03 0.145E-02
   0.383E+02 -.426E+02 -.382E+03   -.419E+02 0.461E+02 0.385E+03   0.398E+01 -.408E+01 -.339E+01   -.148E-03 -.724E-05 0.138E-02
   -.234E+01 0.441E+01 -.197E+04   0.601E+01 -.103E+01 0.196E+04   -.404E+01 -.262E+01 0.135E+02   -.743E-02 -.628E-02 0.654E-02
 -----------------------------------------------------------------------------------------------
   0.168E+01 0.214E+01 0.695E+01   0.239E-11 0.144E-11 -.477E-11   -.168E+01 -.213E+01 -.646E+01   -.340E-02 -.218E-02 -.417E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.005840      0.005342      1.624444
      2.36393      2.47796     17.77094         0.007201      0.316280      0.108131
      0.79509      0.79509      9.97546        -0.007733      0.009929      0.053739
      2.38648      2.39892     14.73450         0.008350     -0.070834     -0.040715
      0.80020      0.79562     13.15697         0.015846     -0.014039      0.045994
      2.38528      2.38528     11.56565         0.022241      0.036198     -0.039441
      0.80198      0.78859     16.34516         0.130347      0.023669      0.098199
      2.38528      2.38528      8.38528         0.008711      0.005878     -1.639525
      0.79509      3.97546      6.79509         0.004767     -0.007897      1.625585
      2.34129      5.49357     17.87896        -0.011180     -0.207072      0.480499
      0.79509      3.97546      9.97546         0.000445     -0.000309      0.041117
      2.39833      5.56290     14.75415        -0.024938      0.028103     -0.183232
      0.79352      3.97793     13.15977         0.008267      0.015877     -0.000765
      2.38528      5.56565     11.56565         0.014847     -0.004592      0.013821
      0.78822      3.98367     16.36511        -0.312178     -0.099223     -0.102059
      2.38528      5.56565      8.38528        -0.009140      0.003935     -1.641580
      0.79509      7.15583      6.79509        -0.011170     -0.010649      1.628189
      2.38496      8.71003     17.78041         0.010784     -0.075596     -0.038010
      0.79509      7.15583      9.97546        -0.005667     -0.002423      0.059300
      2.39268      8.72507     14.73436        -0.005754      0.089523     -0.131998
      0.79801      7.15254     13.15965         0.023439     -0.002232      0.008593
      2.38528      8.74602     11.56565         0.031383     -0.041925     -0.075891
      0.83185      7.14308     16.38140        -0.255484      0.087048     -0.030938
      2.38528      8.74602      8.38528         0.003045      0.000576     -1.640692
      3.97546      0.79509      6.79509        -0.008730      0.010052      1.634303
      5.52967      2.28961     17.77028        -0.108712     -0.172840     -0.023557
      3.97546      0.79509      9.97546         0.009385      0.000699      0.029936
      5.55651      2.39377     14.73830         0.044477     -0.045691     -0.122138
      3.97493      0.79368     13.15475        -0.021768     -0.013600      0.074545
      5.56565      2.38528     11.56565        -0.017580      0.028677     -0.053758
      3.95979      0.77970     16.34452        -0.033469     -0.022449      0.281819
      5.56565      2.38528      8.38528         0.000302     -0.006581     -1.646412
      3.97546      3.97546      6.79509        -0.000378     -0.001289      1.620199
      5.63828      5.60089     17.92641        -0.240334     -0.169561      0.203095
      3.97546      3.97546      9.97546        -0.014942     -0.032288      0.057863
      5.56444      5.56879     14.75804         0.118110      0.005342     -0.123245
      3.97840      3.97682     13.16300        -0.015883      0.006957     -0.004407
      5.56565      5.56565     11.56565         0.035182     -0.000914      0.007240
      3.97375      3.98446     16.39005         0.238881     -0.164061     -0.229979
      5.56565      5.56565      8.38528         0.006998      0.008160     -1.648110
      3.97546      7.15583      6.79509         0.008018     -0.008106      1.623168
      5.62965      8.79154     17.76359         0.220081      0.145941      0.004749
      3.97546      7.15583      9.97546         0.005398      0.016440      0.074519
      5.56103      8.74004     14.74018         0.035706      0.059726     -0.081657
      3.97713      7.15327     13.16421        -0.004104     -0.005214     -0.023935
      5.56565      8.74602     11.56565        -0.030791     -0.027984     -0.022398
      3.98835      7.12466     16.41254         0.144423      0.198351     -0.153720
      5.56565      8.74602      8.38528        -0.005229      0.006660     -1.627359
      7.15583      0.79509      6.79509         0.001573     -0.001909      1.625194
      8.77065      2.32269     17.78841         0.150675     -0.287382     -0.045402
      7.15583      0.79509      9.97546        -0.008632     -0.011497      0.015814
      8.74654      2.39172     14.73259        -0.004766     -0.047189     -0.155635
      7.15264      0.79704     13.15129         0.022230      0.012482      0.088085
      8.74602      2.38528     11.56565        -0.005880      0.034344     -0.057794
      7.15815      0.81339     16.33057        -0.060657     -0.000327      0.081948
      8.74602      2.38528      8.38528         0.004359      0.008261     -1.647335
      7.15583      3.97546      6.79509        -0.000907     -0.003403      1.631448
      8.74080      5.59062     17.75316        -0.032897      0.101850     -0.071387
      7.15583      3.97546      9.97546         0.000341      0.010039      0.087670
      8.74826      5.56737     14.73939        -0.045327      0.024850     -0.092330
      7.15213      3.97920     13.16294         0.006502      0.009104     -0.005188
      8.74602      5.56565     11.56565        -0.032070     -0.009032     -0.046261
      7.13584      3.98528     16.37594         0.106373      0.048938      0.180166
      8.74602      5.56565      8.38528        -0.000253      0.005345     -1.639130
      7.15583      7.15583      6.79509         0.001544     -0.000223      1.630628
      8.73573      8.83980     17.78330        -0.167622      0.243700      0.022447
      7.15583      7.15583      9.97546         0.004509     -0.008127      0.014054
      8.75828      8.74904     14.72644        -0.017137      0.043366     -0.053446
      7.15484      7.15319     13.15455         0.026384      0.010752     -0.004956
      8.74602      8.74602     11.56565         0.020970     -0.018999     -0.028293
      7.18780      7.18907     16.33887        -0.014324     -0.184440      0.222732
      8.74602      8.74602      8.38528        -0.004749     -0.005887     -1.638023
      2.38043      5.75197     19.66411        -0.102857      0.075568     -0.200565
      5.68348      4.69991     20.46645         0.113467     -0.136709      0.114539
      4.74942      6.09763     20.41573         0.390385     -0.564191     -0.508312
      5.37118      5.46102     19.86555        -0.368546      0.748723      0.405807
 -----------------------------------------------------------------------------------
    total drift:                                0.000958      0.005860      0.064965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.2106723922 eV

  energy  without entropy=     -906.2570337552  energy(sigma->0) =     -906.22612618
 
 d Force = 0.3062624E-01[ 0.980E-03, 0.603E-01]  d Energy = 0.3144335E-01-0.817E-03
 d Force =-0.1054175E+04[-0.106E+04,-0.105E+04]  d Ewald  =-0.1054171E+04-0.383E-02


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




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




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




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



 eigenvalue-minimisations  : 46876
 total energy-change (2. order) : 0.9940539E-01  (-0.1050822E+01)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8169796 magnetization 

  free energy =  -0.906111263722E+03  energy without entropy=  -0.906156277021E+03


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




----------------------------------------- Iteration   14(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50392
 total energy-change (2. order) :-0.2358187E+00  (-0.1766867E+00)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8272222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3035
  0.3035

  free energy =  -0.906347082381E+03  energy without entropy=  -0.906356646098E+03


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------



 eigenvalue-minimisations  : 59512
 total energy-change (2. order) : 0.7649038E-01  (-0.4651210E-01)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8175334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4407
  0.8054  0.0759

  free energy =  -0.906270592006E+03  energy without entropy=  -0.906325842239E+03


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




----------------------------------------- Iteration   14(   4)  ---------------------------------------



 eigenvalue-minimisations  : 59936
 total energy-change (2. order) : 0.1485676E-01  (-0.6606017E-02)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8297698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4786
  0.0761  0.8390  0.5207

  free energy =  -0.906255735250E+03  energy without entropy=  -0.906297216446E+03


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




----------------------------------------- Iteration   14(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59064
 total energy-change (2. order) : 0.5373716E-02  (-0.2173592E-02)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8202293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  1.4292  1.0470  0.0760  0.2481

  free energy =  -0.906250361534E+03  energy without entropy=  -0.906294098619E+03


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




----------------------------------------- Iteration   14(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58112
 total energy-change (2. order) :-0.1354240E-02  (-0.1364344E-02)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8233159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  1.8201  1.0054  0.0760  0.3365  0.2296

  free energy =  -0.906251715774E+03  energy without entropy=  -0.906293296161E+03


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




----------------------------------------- Iteration   14(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57928
 total energy-change (2. order) : 0.2162922E-02  (-0.6765190E-03)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8208322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  1.8802  0.9772  0.6207  0.0760  0.2291  0.3264

  free energy =  -0.906249552852E+03  energy without entropy=  -0.906292417020E+03


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




----------------------------------------- Iteration   14(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56632
 total energy-change (2. order) :-0.2526853E-04  (-0.9661490E-04)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8213349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  2.0106  1.0386  1.0386  0.0760  0.5125  0.2268  0.3014

  free energy =  -0.906249578120E+03  energy without entropy=  -0.906292298707E+03


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




----------------------------------------- Iteration   14(   9)  ---------------------------------------



 eigenvalue-minimisations  : 55432
 total energy-change (2. order) :-0.7709110E-05  (-0.3540047E-04)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8214814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.2284  1.1625  1.1625  0.6893  0.0760  0.2275  0.3083  0.3632

  free energy =  -0.906249585829E+03  energy without entropy=  -0.906292434054E+03


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




----------------------------------------- Iteration   14(  10)  ---------------------------------------



 eigenvalue-minimisations  : 54152
 total energy-change (2. order) : 0.8481729E-06  (-0.1905249E-04)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8215908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.4199  1.2264  1.2264  0.7935  0.0760  0.5329  0.2275  0.3243  0.2903

  free energy =  -0.906249584981E+03  energy without entropy=  -0.906292437005E+03


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




----------------------------------------- Iteration   14(  11)  ---------------------------------------



 eigenvalue-minimisations  : 47824
 total energy-change (2. order) : 0.1673790E-05  (-0.8742339E-05)
 number of electron    1015.9998808 magnetization 
 augmentation part      306.8215908 magnetization 

  free energy =  -0.906249583307E+03  energy without entropy=  -0.906292249355E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1298       2 -68.0338       3 -68.1993       4 -68.2240       5 -68.1473
       6 -68.1680       7 -68.0361       8 -68.0893       9 -68.1310      10 -67.9245
      11 -68.2016      12 -68.1942      13 -68.1401      14 -68.1621      15 -67.9784
      16 -68.0896      17 -68.1294      18 -68.0307      19 -68.1991      20 -68.2142
      21 -68.1398      22 -68.1674      23 -68.0103      24 -68.0893      25 -68.1296
      26 -67.9714      27 -68.2006      28 -68.2170      29 -68.1400      30 -68.1657
      31 -68.0373      32 -68.0901      33 -68.1296      34 -68.1941      35 -68.2006
      36 -68.1773      37 -68.1457      38 -68.1614      39 -67.9928      40 -68.0901
      41 -68.1272      42 -67.9803      43 -68.1977      44 -68.2232      45 -68.1421
      46 -68.1637      47 -68.0261      48 -68.0915      49 -68.1329      50 -68.0064
      51 -68.1987      52 -68.2162      53 -68.1469      54 -68.1670      55 -67.9899
      56 -68.0889      57 -68.1269      58 -67.9933      59 -68.1948      60 -68.2049
      61 -68.1434      62 -68.1631      63 -68.0122      64 -68.0898      65 -68.1293
      66 -68.0154      67 -68.1998      68 -68.2230      69 -68.1481      70 -68.1656
      71 -68.0043      72 -68.0908      73 -31.2528      74 -35.9119      75 -35.7862
      76 -65.5804
 
 
 
 E-fermi :   3.8567     XC(G=0):  -8.0114     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2312      2.00000
      2     -70.2025      2.00000
      3     -70.1881      2.00000
      4     -70.1843      2.00000
      5     -70.1819      2.00000
      6     -70.1771      2.00000
      7     -70.1718      2.00000
      8     -70.1714      2.00000
      9     -70.1691      2.00000
     10     -70.1676      2.00000
     11     -70.1671      2.00000
     12     -70.1644      2.00000
     13     -70.1532      2.00000
     14     -70.1517      2.00000
     15     -70.1510      2.00000
     16     -70.1499      2.00000
     17     -70.1489      2.00000
     18     -70.1438      2.00000
     19     -70.1367      2.00000
     20     -70.1268      2.00000
     21     -70.1177      2.00000
     22     -70.1164      2.00000
     23     -70.1158      2.00000
     24     -70.1141      2.00000
     25     -70.1121      2.00000
     26     -70.1106      2.00000
     27     -70.1094      2.00000
     28     -70.1075      2.00000
     29     -70.0889      2.00000
     30     -70.0823      2.00000
     31     -70.0814      2.00000
     32     -70.0798      2.00000
     33     -70.0789      2.00000
     34     -70.0750      2.00000
     35     -70.0738      2.00000
     36     -70.0734      2.00000
     37     -70.0728      2.00000
     38     -70.0696      2.00000
     39     -70.0681      2.00000
     40     -70.0677      2.00000
     41     -70.0666      2.00000
     42     -70.0588      2.00000
     43     -70.0586      2.00000
     44     -70.0576      2.00000
     45     -70.0568      2.00000
     46     -70.0446      2.00000
     47     -70.0276      2.00000
     48     -70.0253      2.00000
     49     -70.0246      2.00000
     50     -70.0243      2.00000
     51     -70.0238      2.00000
     52     -70.0168      2.00000
     53     -70.0162      2.00000
     54     -70.0158      2.00000
     55     -70.0153      2.00000
     56     -70.0056      2.00000
     57     -70.0020      2.00000
     58     -69.9928      2.00000
     59     -69.9879      2.00000
     60     -69.9870      2.00000
     61     -69.9733      2.00000
     62     -69.9695      2.00000
     63     -69.9582      2.00000
     64     -69.9462      2.00000
     65     -69.9310      2.00000
     66     -69.9269      2.00000
     67     -69.9191      2.00000
     68     -69.9127      2.00000
     69     -69.8986      2.00000
     70     -69.8923      2.00000
     71     -69.8715      2.00000
     72     -69.8458      2.00000
     73     -34.9567      2.00000
     74     -34.9556      2.00000
     75     -34.9482      2.00000
     76     -34.9395      2.00000
     77     -34.9197      2.00000
     78     -34.9191      2.00000
     79     -34.9164      2.00000
     80     -34.9158      2.00000
     81     -34.9139      2.00000
     82     -34.9123      2.00000
     83     -34.9116      2.00000
     84     -34.9099      2.00000
     85     -34.8441      2.00000
     86     -34.8422      2.00000
     87     -34.8380      2.00000
     88     -34.8245      2.00000
     89     -34.8042      2.00000
     90     -34.8029      2.00000
     91     -34.8002      2.00000
     92     -34.7964      2.00000
     93     -34.7921      2.00000
     94     -34.7883      2.00000
     95     -34.7838      2.00000
     96     -34.7800      2.00000
     97     -34.7776      2.00000
     98     -34.7761      2.00000
     99     -34.7749      2.00000
    100     -34.7741      2.00000
    101     -34.7705      2.00000
    102     -34.7666      2.00000
    103     -34.7617      2.00000
    104     -34.7594      2.00000
    105     -34.7536      2.00000
    106     -34.7499      2.00000
    107     -34.7419      2.00000
    108     -34.7395      2.00000
    109     -34.7371      2.00000
    110     -34.7361      2.00000
    111     -34.7262      2.00000
    112     -34.7229      2.00000
    113     -34.6825      2.00000
    114     -34.6728      2.00000
    115     -34.6654      2.00000
    116     -34.6611      2.00000
    117     -34.6488      2.00000
    118     -34.6442      2.00000
    119     -34.6439      2.00000
    120     -34.6405      2.00000
    121     -34.6363      2.00000
    122     -34.6288      2.00000
    123     -34.6285      2.00000
    124     -34.6243      2.00000
    125     -34.6233      2.00000
    126     -34.6170      2.00000
    127     -34.6112      2.00000
    128     -34.6035      2.00000
    129     -34.5554      2.00000
    130     -34.5470      2.00000
    131     -34.5450      2.00000
    132     -34.5425      2.00000
    133     -34.5374      2.00000
    134     -34.5312      2.00000
    135     -34.5285      2.00000
    136     -34.5112      2.00000
    137     -34.5024      2.00000
    138     -34.4961      2.00000
    139     -34.4895      2.00000
    140     -34.4877      2.00000
    141     -34.4497      2.00000
    142     -34.4418      2.00000
    143     -34.4412      2.00000
    144     -34.4402      2.00000
    145     -34.4390      2.00000
    146     -34.4384      2.00000
    147     -34.4363      2.00000
    148     -34.4357      2.00000
    149     -34.4343      2.00000
    150     -34.4331      2.00000
    151     -34.4310      2.00000
    152     -34.4302      2.00000
    153     -34.4276      2.00000
    154     -34.4168      2.00000
    155     -34.4105      2.00000
    156     -34.4056      2.00000
    157     -34.4044      2.00000
    158     -34.4000      2.00000
    159     -34.3970      2.00000
    160     -34.3968      2.00000
    161     -34.3912      2.00000
    162     -34.3898      2.00000
    163     -34.3836      2.00000
    164     -34.3739      2.00000
    165     -34.3691      2.00000
    166     -34.3676      2.00000
    167     -34.3662      2.00000
    168     -34.3083      2.00000
    169     -34.3081      2.00000
    170     -34.3071      2.00000
    171     -34.3067      2.00000
    172     -34.2877      2.00000
    173     -34.2773      2.00000
    174     -34.2714      2.00000
    175     -34.2666      2.00000
    176     -34.2619      2.00000
    177     -34.2606      2.00000
    178     -34.2568      2.00000
    179     -34.2513      2.00000
    180     -34.2472      2.00000
    181     -34.2420      2.00000
    182     -34.2399      2.00000
    183     -34.2384      2.00000
    184     -34.2300      2.00000
    185     -34.2206      2.00000
    186     -34.2163      2.00000
    187     -34.2157      2.00000
    188     -34.2140      2.00000
    189     -34.2070      2.00000
    190     -34.2005      2.00000
    191     -34.1987      2.00000
    192     -34.1973      2.00000
    193     -34.1947      2.00000
    194     -34.1870      2.00000
    195     -34.1834      2.00000
    196     -34.1802      2.00000
    197     -34.1692      2.00000
    198     -34.1358      2.00000
    199     -34.1337      2.00000
    200     -34.1328      2.00000
    201     -34.1292      2.00000
    202     -34.1272      2.00000
    203     -34.1271      2.00000
    204     -34.1255      2.00000
    205     -34.1245      2.00000
    206     -34.1232      2.00000
    207     -34.1047      2.00000
    208     -34.0995      2.00000
    209     -34.0896      2.00000
    210     -34.0883      2.00000
    211     -34.0862      2.00000
    212     -34.0828      2.00000
    213     -34.0593      2.00000
    214     -34.0574      2.00000
    215     -34.0573      2.00000
    216     -34.0556      2.00000
    217     -34.0429      2.00000
    218     -34.0378      2.00000
    219     -34.0359      2.00000
    220     -34.0300      2.00000
    221     -34.0217      2.00000
    222     -34.0209      2.00000
    223     -34.0202      2.00000
    224     -34.0173      2.00000
    225     -34.0047      2.00000
    226     -33.9980      2.00000
    227     -33.9957      2.00000
    228     -33.9930      2.00000
    229     -33.9914      2.00000
    230     -33.9903      2.00000
    231     -33.9895      2.00000
    232     -33.9875      2.00000
    233     -33.9840      2.00000
    234     -33.9808      2.00000
    235     -33.9805      2.00000
    236     -33.9799      2.00000
    237     -33.9796      2.00000
    238     -33.9736      2.00000
    239     -33.9725      2.00000
    240     -33.9700      2.00000
    241     -33.9662      2.00000
    242     -33.9633      2.00000
    243     -33.9601      2.00000
    244     -33.9530      2.00000
    245     -33.9444      2.00000
    246     -33.9340      2.00000
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    248     -33.9332      2.00000
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    250     -33.9291      2.00000
    251     -33.9278      2.00000
    252     -33.9222      2.00000
    253     -33.9007      2.00000
    254     -33.8939      2.00000
    255     -33.8817      2.00000
    256     -33.8782      2.00000
    257     -33.8774      2.00000
    258     -33.8763      2.00000
    259     -33.8726      2.00000
    260     -33.8666      2.00000
    261     -33.8612      2.00000
    262     -33.8567      2.00000
    263     -33.8553      2.00000
    264     -33.8536      2.00000
    265     -33.8497      2.00000
    266     -33.8469      2.00000
    267     -33.8382      2.00000
    268     -33.8311      2.00000
    269     -33.8277      2.00000
    270     -33.8274      2.00000
    271     -33.8157      2.00000
    272     -33.8122      2.00000
    273     -33.8098      2.00000
    274     -33.8057      2.00000
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 k-point    36 :      -0.4000    0.4000    0.3333
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 k-point    37 :      -0.4000   -0.4000    0.3333
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    582       5.9776     -0.00000
    583       5.9933     -0.00000
    584       6.0527     -0.00000
    585       6.0849     -0.00000
    586       6.1013     -0.00000
    587       6.1055     -0.00000
    588       6.1607     -0.00000
    589       6.1659     -0.00000
    590       6.1819     -0.00000
    591       6.2080     -0.00000
    592       6.2314     -0.00000
    593       6.2557     -0.00000
    594       6.2707     -0.00000
    595       6.2764     -0.00000
    596       6.2937     -0.00000
    597       6.2959     -0.00000
    598       6.3122     -0.00000
    599       6.3336     -0.00000
    600       6.3595     -0.00000
    601       6.3854     -0.00000
    602       6.4037     -0.00000
    603       6.4187     -0.00000
    604       6.4295     -0.00000
    605       6.4492     -0.00000
    606       6.5119     -0.00000
    607       6.5223     -0.00000
    608       6.5606     -0.00000
    609       6.5888     -0.00000
    610       6.5967     -0.00000
    611       6.6082     -0.00000
    612       6.6197     -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
-28.637  13.161   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.161   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.314   0.000   0.000   9.139  -0.000  -0.000
  0.063   0.007   0.000 -28.425   0.000  -0.000   9.210  -0.000
  0.000  -0.000   0.000   0.000 -28.314  -0.000  -0.000   9.139
 -0.000  -0.000   9.139  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.210  -0.000   0.000   5.394   0.000
 -0.000   0.000  -0.000  -0.000   9.139   0.000   0.000   5.412
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.001  -0.000  -0.158   0.000   0.000  -0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000   0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.358   0.000   0.000   0.000  -0.000
  0.000   0.001   0.000   0.000  -0.000   0.000  -0.001  -0.000   4.199   0.002  -0.002   0.001  -0.000  -1.942  -0.000   0.000
  0.000  -0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.002   4.019   0.001  -0.002   0.000  -0.000  -1.875  -0.000
 -0.030  -0.158  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.002   0.001   3.674  -0.000   0.001   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.358   0.001  -0.002  -0.000   4.017  -0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001   4.310   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044   0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.875  -0.000   0.000  -0.000   0.000   0.979   0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000   0.000   0.995
 -0.000   0.000  -0.000  -0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460169.23774460149.66785************   -34.53662   -22.32102   -52.46052
  Hartree493329.29856493282.72752************    -4.23009    -7.37684   -20.00265
  E(xc)   -4794.50813 -4794.37261 -4800.08373    -0.21285    -0.03084    -0.13292
  Local  ************************998699.09719    31.09974    26.53668    69.76243
  n-local   -97.50114   -97.03807  -135.01424     0.11477     0.41445    -1.09340
  augment  4735.26449  4735.25244  4719.74609    -0.42753     0.24440     0.19804
  Kinetic 12694.39740 12685.70014 12682.18332     9.44517     2.70311     3.13257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -46.8725747    -47.4326746    -23.5901661      1.2525892      0.1699322     -0.5964517
  in kB      -33.3700701    -33.7688230    -16.7945862      0.8917579      0.1209801     -0.4246329
  external PRESSURE =     -27.9778264 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.255E-01 0.526E-02 0.577E+04   0.224E-01 0.124E-01 -.576E+04   -.133E-02 -.411E-02 -.635E+01   0.101E-01 -.705E-02 0.290E-01
   0.733E+01 0.114E+03 -.576E+04   -.720E+01 -.113E+03 0.575E+04   -.139E+00 -.665E+00 0.611E+01   0.105E-01 0.234E-01 0.259E-02
   -.829E-01 -.778E-01 0.259E+04   0.761E-01 0.903E-01 -.259E+04   -.663E-02 0.177E-02 -.545E+00   0.246E-02 -.272E-02 0.900E-01
   -.137E+01 0.120E+02 -.246E+04   0.145E+01 -.120E+02 0.246E+04   -.716E-01 -.600E-01 0.770E+00   0.509E-02 0.515E-02 0.339E-01
   -.284E+01 -.498E+00 -.790E+03   0.292E+01 0.509E+00 0.790E+03   -.668E-01 -.277E-01 -.101E-01   -.863E-02 0.283E-03 0.368E-01
   -.872E+00 -.321E+01 0.903E+03   0.902E+00 0.323E+01 -.903E+03   -.892E-02 0.129E-01 -.118E-01   0.445E-02 0.911E-02 0.460E-01
   -.443E+02 0.470E+01 -.422E+04   0.443E+02 -.473E+01 0.422E+04   0.117E+00 0.421E-01 -.138E+01   -.501E-01 0.411E-02 0.335E-01
   -.493E-01 -.323E+00 0.429E+04   0.344E-01 0.264E+00 -.429E+04   -.469E-02 0.436E-02 0.121E+01   0.276E-01 0.588E-01 0.869E-01
   -.276E-01 -.433E-01 0.577E+04   0.273E-01 -.272E-01 -.576E+04   -.684E-02 -.204E-02 -.633E+01   0.139E-01 0.618E-01 0.216E-01
   0.314E+02 -.428E+02 -.570E+04   -.322E+02 0.429E+02 0.570E+04   0.785E+00 -.370E+00 0.567E+00   0.223E-01 0.119E-02 -.143E-02
   -.375E+00 -.318E+00 0.259E+04   0.368E+00 0.285E+00 -.259E+04   0.560E-02 0.129E-01 -.501E+00   0.271E-02 0.200E-01 0.584E-01
   -.196E+01 -.734E+01 -.248E+04   0.209E+01 0.743E+01 0.248E+04   -.162E+00 -.591E-01 0.208E+00   0.939E-02 0.171E-03 0.520E-01
   -.226E+01 -.301E+01 -.789E+03   0.224E+01 0.306E+01 0.789E+03   0.277E-01 -.418E-01 -.104E+00   -.178E-02 0.256E-02 0.310E-01
   -.216E+01 0.522E+00 0.901E+03   0.215E+01 -.511E+00 -.901E+03   0.273E-01 -.186E-01 0.182E-02   0.422E-02 0.171E-02 0.335E-01
   0.360E+02 0.677E+01 -.420E+04   -.360E+02 -.647E+01 0.420E+04   -.309E+00 -.357E+00 -.146E+01   -.671E-02 -.488E-03 0.313E-01
   -.161E+00 0.338E-01 0.429E+04   0.124E+00 -.348E-01 -.429E+04   -.218E-02 -.136E-02 0.124E+01   0.289E-01 0.667E-02 0.309E-01
   -.710E-01 0.221E-01 0.577E+04   0.409E-01 0.148E-01 -.576E+04   0.525E-02 0.702E-02 -.634E+01   0.123E-01 -.547E-01 0.203E-01
   0.666E+01 -.571E+02 -.577E+04   -.670E+01 0.572E+02 0.576E+04   0.305E-01 -.127E+00 0.738E+01   0.125E-01 -.221E-01 0.427E-03
   -.482E+00 0.393E+00 0.259E+04   0.474E+00 -.372E+00 -.259E+04   -.132E-02 -.570E-02 -.507E+00   0.325E-02 -.172E-01 0.551E-01
   -.232E+01 -.312E+01 -.247E+04   0.232E+01 0.305E+01 0.247E+04   -.156E-01 0.183E+00 0.810E+00   0.431E-02 -.615E-02 0.294E-01
   -.103E+01 0.307E+01 -.793E+03   0.104E+01 -.309E+01 0.793E+03   0.717E-02 0.424E-01 -.794E-01   -.218E-02 -.272E-02 0.294E-01
   -.874E+00 0.292E+01 0.903E+03   0.912E+00 -.293E+01 -.903E+03   -.741E-02 -.348E-01 -.140E-01   0.443E-02 -.108E-01 0.430E-01
   0.144E+02 -.211E+02 -.425E+04   -.141E+02 0.208E+02 0.425E+04   -.450E+00 0.362E+00 -.144E+01   -.418E-02 -.521E-02 0.304E-01
   -.678E-01 0.298E+00 0.429E+04   0.467E-01 -.230E+00 -.429E+04   -.292E-02 0.192E-03 0.123E+01   0.268E-01 -.655E-01 0.822E-01
   0.656E-01 0.162E-01 0.577E+04   -.955E-01 0.855E-02 -.576E+04   0.437E-02 -.565E-02 -.632E+01   0.151E-01 -.591E-02 0.257E-01
   -.154E+02 -.659E+01 -.574E+04   0.152E+02 0.561E+01 0.573E+04   0.582E-01 0.868E+00 0.662E+01   0.368E-01 -.144E-01 0.683E-02
   0.185E+00 -.780E-01 0.259E+04   -.199E+00 0.792E-01 -.259E+04   0.201E-01 0.198E-02 -.515E+00   0.577E-02 -.273E-02 0.756E-01
   0.893E-01 -.551E+01 -.246E+04   -.366E-01 0.569E+01 0.246E+04   0.253E-02 -.239E+00 0.730E+00   0.141E-01 -.170E-02 0.619E-01
   0.175E+01 0.552E-01 -.790E+03   -.178E+01 -.646E-01 0.790E+03   0.140E-01 -.378E-02 -.387E-01   0.115E-01 0.470E-03 0.369E-01
   0.118E+01 -.341E+01 0.903E+03   -.119E+01 0.341E+01 -.903E+03   -.115E-01 0.237E-01 -.296E-01   -.274E-03 0.803E-02 0.480E-01
   0.447E+02 0.863E+01 -.422E+04   -.449E+02 -.879E+01 0.423E+04   0.363E-02 0.117E+00 -.118E+01   0.587E-01 0.602E-02 0.407E-01
   0.140E+00 -.366E+00 0.429E+04   -.127E+00 0.308E+00 -.429E+04   0.749E-03 -.962E-02 0.123E+01   -.122E-01 0.586E-01 0.747E-01
   0.703E-01 -.521E-01 0.577E+04   -.926E-01 -.153E-01 -.576E+04   0.556E-02 0.759E-03 -.634E+01   0.146E-01 0.637E-01 0.169E-01
   -.363E+02 -.668E+01 -.551E+04   0.361E+02 0.655E+01 0.551E+04   -.150E+00 -.364E-01 0.201E+01   -.184E-01 -.190E-02 0.343E-02
   0.155E+00 -.689E+00 0.259E+04   -.174E+00 0.634E+00 -.259E+04   -.147E-02 0.228E-02 -.500E+00   0.549E-02 0.200E-01 0.423E-01
   0.114E+01 -.190E+01 -.249E+04   -.103E+01 0.183E+01 0.249E+04   0.240E-01 0.696E-01 -.159E+00   -.376E-02 -.636E-03 0.535E-01
   -.739E+00 -.516E+01 -.793E+03   0.769E+00 0.514E+01 0.793E+03   -.402E-01 0.112E-01 -.268E-01   0.608E-02 0.375E-02 0.346E-01
   0.255E+01 0.596E+00 0.901E+03   -.249E+01 -.595E+00 -.901E+03   -.263E-01 -.368E-02 -.250E-01   -.214E-02 0.120E-02 0.321E-01
   -.364E+02 -.108E+02 -.422E+04   0.365E+02 0.113E+02 0.422E+04   0.119E+00 -.614E+00 -.149E+01   0.291E-01 0.155E-01 0.464E-01
   0.246E+00 0.827E-01 0.429E+04   -.220E+00 -.827E-01 -.429E+04   -.401E-02 0.260E-02 0.124E+01   -.135E-01 0.669E-02 0.183E-01
   0.983E-01 0.415E-01 0.577E+04   -.102E+00 0.678E-02 -.576E+04   -.373E-02 0.395E-03 -.635E+01   0.149E-01 -.577E-01 0.162E-01
   0.359E+02 -.721E+01 -.574E+04   -.357E+02 0.805E+01 0.573E+04   -.647E-02 -.726E+00 0.624E+01   0.357E-01 0.117E-01 0.105E-01
   0.238E+00 0.707E+00 0.259E+04   -.236E+00 -.675E+00 -.259E+04   0.951E-03 0.751E-03 -.505E+00   0.496E-02 -.172E-01 0.395E-01
   0.106E+02 0.685E+01 -.246E+04   -.108E+02 -.692E+01 0.246E+04   0.236E+00 0.134E+00 0.671E+00   0.122E-01 0.319E-02 0.594E-01
   -.211E+01 0.407E+01 -.798E+03   0.210E+01 -.404E+01 0.798E+03   0.856E-02 -.260E-01 -.246E-01   0.644E-02 -.457E-02 0.321E-01
   0.208E+01 0.282E+01 0.903E+03   -.210E+01 -.282E+01 -.903E+03   -.108E-01 -.153E-01 -.348E-01   -.973E-03 -.936E-02 0.460E-01
   0.445E+01 -.671E+01 -.427E+04   -.426E+01 0.606E+01 0.427E+04   -.993E-01 0.803E+00 -.154E+01   0.304E-01 -.194E-01 0.488E-01
   0.200E+00 0.293E+00 0.429E+04   -.198E+00 -.225E+00 -.429E+04   0.525E-02 0.520E-02 0.121E+01   -.114E-01 -.654E-01 0.690E-01
   -.450E-01 -.177E-01 0.577E+04   0.730E-01 0.225E-01 -.576E+04   -.246E-03 0.168E-02 -.633E+01   -.252E-01 -.744E-02 0.265E-01
   0.972E+01 -.392E+02 -.578E+04   -.937E+01 0.382E+02 0.577E+04   -.116E+00 0.705E+00 0.626E+01   -.483E-01 -.233E-01 0.451E-02
   -.952E-01 -.232E+00 0.259E+04   0.998E-01 0.229E+00 -.259E+04   -.429E-02 -.779E-02 -.528E+00   -.828E-02 -.211E-02 0.827E-01
   0.206E+01 -.741E+01 -.246E+04   -.206E+01 0.747E+01 0.246E+04   -.786E-03 -.117E+00 0.812E+00   -.192E-01 -.551E-02 0.548E-01
   0.767E+00 0.329E+00 -.783E+03   -.762E+00 -.305E+00 0.783E+03   0.200E-01 -.159E-01 -.698E-01   -.275E-02 0.551E-03 0.513E-01
   -.299E+00 -.236E+01 0.903E+03   0.292E+00 0.239E+01 -.903E+03   0.888E-02 -.210E-04 -.474E-01   -.421E-02 0.825E-02 0.521E-01
   -.662E+01 -.194E+02 -.416E+04   0.665E+01 0.195E+02 0.416E+04   -.690E-01 -.932E-01 -.152E+01   -.914E-02 0.585E-02 0.781E-01
   -.670E-01 -.281E+00 0.429E+04   0.928E-01 0.234E+00 -.429E+04   -.497E-02 -.245E-02 0.123E+01   -.154E-01 0.565E-01 0.988E-01
   -.384E-01 -.401E-01 0.577E+04   0.653E-01 -.332E-01 -.576E+04   0.120E-02 0.541E-02 -.634E+01   -.284E-01 0.618E-01 0.195E-01
   -.218E+02 0.196E+01 -.573E+04   0.218E+02 -.203E+01 0.573E+04   0.618E-01 0.167E+00 0.698E+01   -.114E-01 0.961E-03 0.775E-02
   0.170E+00 -.267E+00 0.259E+04   -.162E+00 0.260E+00 -.259E+04   -.180E-02 0.330E-03 -.533E+00   -.816E-02 0.190E-01 0.504E-01
   0.102E+01 0.554E+00 -.246E+04   -.120E+01 -.634E+00 0.246E+04   0.118E+00 0.104E+00 0.723E+00   -.446E-02 -.529E-03 0.335E-01
   0.110E+01 -.131E+01 -.797E+03   -.111E+01 0.137E+01 0.797E+03   0.183E-01 -.534E-01 -.773E-01   -.462E-02 -.368E-02 0.385E-01
   -.382E+00 0.104E+01 0.903E+03   0.354E+00 -.106E+01 -.903E+03   -.271E-02 0.475E-02 -.266E-01   -.228E-02 0.119E-02 0.355E-01
   -.685E+01 0.264E+02 -.425E+04   0.644E+01 -.259E+02 0.425E+04   0.510E+00 -.417E+00 -.132E+01   -.222E-01 -.425E-01 0.542E-01
   -.910E-01 0.993E-01 0.429E+04   0.965E-01 -.102E+00 -.429E+04   0.972E-02 0.180E-02 0.122E+01   -.154E-01 0.753E-02 0.444E-01
   -.299E-01 0.504E-01 0.577E+04   0.607E-01 0.107E-01 -.576E+04   -.933E-03 -.452E-02 -.633E+01   -.272E-01 -.544E-01 0.178E-01
   -.407E+02 0.422E+02 -.578E+04   0.403E+02 -.414E+02 0.577E+04   0.176E+00 -.563E+00 0.597E+01   -.471E-01 0.277E-01 0.810E-02
   0.309E+00 0.538E+00 0.259E+04   -.295E+00 -.534E+00 -.259E+04   -.161E-02 0.394E-02 -.534E+00   -.825E-02 -.169E-01 0.464E-01
   -.921E+01 0.678E+01 -.245E+04   0.932E+01 -.681E+01 0.245E+04   -.141E+00 0.797E-01 0.800E+00   -.161E-01 0.625E-02 0.530E-01
   0.249E+01 0.114E+01 -.787E+03   -.250E+01 -.120E+01 0.787E+03   0.419E-01 0.871E-01 -.288E-01   -.393E-02 0.321E-02 0.356E-01
   -.158E+01 0.114E+01 0.903E+03   0.160E+01 -.115E+01 -.903E+03   0.152E-01 -.432E-03 -.532E-01   -.365E-02 -.965E-02 0.506E-01
   0.691E-01 0.838E+01 -.419E+04   -.253E+00 -.876E+01 0.419E+04   0.154E+00 0.146E+00 -.122E+01   -.233E-01 0.377E-01 0.513E-01
   -.137E+00 0.191E+00 0.429E+04   0.153E+00 -.131E+00 -.429E+04   -.612E-02 0.101E-02 0.122E+01   -.154E-01 -.640E-01 0.917E-01
   0.823E+01 -.739E+01 -.425E+03   -.831E+01 0.774E+01 0.426E+03   -.293E-01 -.263E+00 -.190E+01   0.113E-02 -.361E-03 -.422E-02
   -.248E+02 0.515E+02 -.382E+03   0.271E+02 -.564E+02 0.386E+03   -.240E+01 0.507E+01 -.410E+01   -.438E-04 0.761E-03 -.302E-02
   0.377E+02 -.440E+02 -.383E+03   -.418E+02 0.481E+02 0.387E+03   0.406E+01 -.437E+01 -.367E+01   0.125E-02 -.263E-03 -.340E-02
   0.533E-01 0.731E+01 -.197E+04   0.301E+01 -.531E+01 0.195E+04   -.282E+01 -.190E+01 0.139E+02   -.682E-02 0.413E-02 -.120E-01
 -----------------------------------------------------------------------------------------------
   0.520E+00 0.218E+01 0.339E+01   0.519E-12 -.682E-12 0.273E-11   -.512E+00 -.217E+01 -.625E+01   -.810E-02 0.907E-02 0.291E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.005747      0.006305      1.625812
      2.36206      2.49734     17.76830         0.005234      0.355469      0.144231
      0.79509      0.79509      9.97546        -0.010954      0.011439      0.031112
      2.38675      2.40043     14.72936         0.007145     -0.075195      0.017481
      0.80154      0.79554     13.15148         0.005170     -0.016782      0.106515
      2.38528      2.38528     11.56565         0.026070      0.045414     -0.087140
      0.80501      0.78842     16.34004         0.150472      0.018587      0.042996
      2.38528      2.38528      8.38528         0.008048      0.004009     -1.640280
      0.79509      3.97546      6.79509         0.006717     -0.010871      1.625015
      2.33611      5.48010     17.88471        -0.008391     -0.241678      0.451086
      0.79509      3.97546      9.97546         0.001374     -0.000113      0.022023
      2.39928      5.56314     14.75028        -0.028641      0.030352     -0.090512
      0.79390      3.97900     13.15557         0.000280      0.006912      0.037812
      2.38528      5.56565     11.56565         0.019251     -0.006150     -0.027401
      0.78181      3.98332     16.36000        -0.269236     -0.066048     -0.131448
      2.38528      5.56565      8.38528        -0.010180      0.004126     -1.639149
      0.79509      7.15583      6.79509        -0.012548     -0.010990      1.627574
      2.38533      8.70273     17.77447        -0.002480     -0.094639     -0.020457
      0.79509      7.15583      9.97546        -0.005851     -0.002032      0.043444
      2.39365      8.72268     14.72712        -0.013683      0.106974     -0.077396
      0.79922      7.15160     13.15565         0.012607      0.011617      0.044804
      2.38528      8.74602     11.56565         0.035417     -0.051032     -0.139677
      0.83122      7.14324     16.37977        -0.206629      0.062059     -0.064359
      2.38528      8.74602      8.38528         0.002707      0.002115     -1.641035
      3.97546      0.79509      6.79509        -0.010355      0.013021      1.634178
      5.52317      2.27721     17.76562        -0.117913     -0.128607      0.031117
      3.97546      0.79509      9.97546         0.011795      0.000361      0.013125
      5.55508      2.39451     14.73216         0.069256     -0.056003     -0.090855
      3.97414      0.79329     13.14979        -0.009421     -0.012827      0.135950
      5.56565      2.38528     11.56565        -0.022370      0.034596     -0.107048
      3.95839      0.77780     16.34346        -0.062375     -0.040444      0.196785
      5.56565      2.38528      8.38528         0.001098     -0.008929     -1.646554
      3.97546      3.97546      6.79509        -0.002185     -0.003074      1.619320
      5.63799      5.59701     17.92645        -0.308356     -0.163929      0.242294
      3.97546      3.97546      9.97546        -0.015667     -0.032813      0.039941
      5.56580      5.56952     14.75359         0.131803     -0.002037     -0.082863
      3.97812      3.97771     13.16013        -0.004697     -0.002587      0.017779
      5.56565      5.56565     11.56565         0.036981     -0.001692     -0.041715
      3.97810      3.98203     16.38678         0.218833     -0.094186     -0.258016
      5.56565      5.56565      8.38528         0.007973      0.009083     -1.641871
      3.97546      7.15583      6.79509         0.007880     -0.009189      1.623105
      5.64112      8.79776     17.75860         0.235883      0.133306      0.068132
      3.97546      7.15583      9.97546         0.007788      0.015909      0.060562
      5.56042      8.73980     14.73463         0.052233      0.060441     -0.042959
      3.97704      7.15211     13.16084         0.007898      0.005149      0.005059
      5.56565      8.74602     11.56565        -0.036841     -0.032769     -0.071370
      3.99177      7.12681     16.41249         0.117769      0.134886     -0.169395
      5.56565      8.74602      8.38528        -0.004512      0.007851     -1.623512
      7.15583      0.79509      6.79509         0.002460     -0.001166      1.625823
      8.77693      2.30986     17.78198         0.190342     -0.303779      0.006669
      7.15583      0.79509      9.97546        -0.007960     -0.013077     -0.011018
      8.74743      2.39288     14.72514        -0.020426     -0.064136     -0.115098
      7.15261      0.79755     13.14539         0.021709      0.007580      0.159088
      8.74602      2.38528     11.56565        -0.002593      0.038350     -0.116662
      7.15650      0.81568     16.32444        -0.046756      0.004871     -0.032735
      8.74602      2.38528      8.38528         0.005456      0.006395     -1.649679
      7.15583      3.97546      6.79509        -0.000358     -0.006201      1.631097
      8.73873      5.59586     17.74875        -0.007451      0.095449     -0.054307
      7.15583      3.97546      9.97546        -0.002163      0.011554      0.075693
      8.74896      5.56816     14.73364        -0.066432      0.022906     -0.070701
      7.15173      3.98026     13.15836         0.006624      0.003329      0.050646
      8.74602      5.56565     11.56565        -0.032421     -0.010582     -0.102766
      7.13702      3.98593     16.37534         0.084741      0.049049      0.144653
      8.74602      5.56565      8.38528        -0.000135      0.006780     -1.635196
      7.15583      7.15583      6.79509         0.002642      0.002012      1.629958
      8.73150      8.85536     17.77828        -0.187473      0.242827      0.081681
      7.15583      7.15583      9.97546         0.003976     -0.008578     -0.010569
      8.76036      8.74924     14.72093        -0.039861      0.053060     -0.005249
      7.15524      7.15269     13.14908         0.025100      0.024348      0.059498
      8.74602      8.74602     11.56565         0.028244     -0.021338     -0.074817
      7.19061      7.18857     16.33615        -0.052963     -0.198708      0.187332
      8.74602      8.74602      8.38528        -0.005123     -0.003862     -1.636784
      2.37718      5.75813     19.66630        -0.112509      0.081434     -0.215867
      5.69605      4.70765     20.48194        -0.039434      0.143720     -0.167614
      4.75536      6.09124     20.41986        -0.007811     -0.185788     -0.212151
      5.34574      5.45471     19.86679         0.230429      0.108190      0.286835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000278      0.012024      0.052775


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.2495833073 eV

  energy  without entropy=     -906.2922493546  energy(sigma->0) =     -906.26380532
 
 d Force = 0.3835577E-01[ 0.267E-01, 0.500E-01]  d Energy = 0.3891092E-01-0.555E-03
 d Force =-0.4229018E+03[-0.423E+03,-0.422E+03]  d Ewald  =-0.4229010E+03-0.820E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.038911  1 .order   -0.038356   -0.050012   -0.026700
  (g-gl).g = 0.140E+00      g.g   = 0.163E+00  gl.gl    = 0.902E-01
 g(Force)  = 0.163E+00   g(Stress)= 0.000E+00 ortho     = 0.926E-03
 gamma     =   1.55326
 trial     =   0.30345
 opt step  =   0.57677  (harmonic =   0.65101) maximal distance =0.03683136
 next E    =  -906.262014   (d E  =  -0.05134)


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




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



 eigenvalue-minimisations  : 46832
 total energy-change (2. order) : 0.9812395E-01  (-0.8530403E+00)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8182910 magnetization 

  free energy =  -0.906151461030E+03  energy without entropy=  -0.906194592111E+03


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50760
 total energy-change (2. order) :-0.1889282E+00  (-0.1420056E+00)
 number of electron    1015.9998842 magnetization 
 augmentation part      306.8278245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3096
  0.3096

  free energy =  -0.906340389224E+03  energy without entropy=  -0.906352392762E+03


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




----------------------------------------- Iteration   15(   3)  ---------------------------------------



 eigenvalue-minimisations  : 59440
 total energy-change (2. order) : 0.5957508E-01  (-0.3596049E-01)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8191426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  0.8121  0.0767

  free energy =  -0.906280814145E+03  energy without entropy=  -0.906333355991E+03


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




----------------------------------------- Iteration   15(   4)  ---------------------------------------



 eigenvalue-minimisations  : 59904
 total energy-change (2. order) : 0.1239916E-01  (-0.5139728E-02)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8298885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4870
  0.0767  0.8360  0.5484

  free energy =  -0.906268414987E+03  energy without entropy=  -0.906308283006E+03


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




----------------------------------------- Iteration   15(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58856
 total energy-change (2. order) : 0.4176073E-02  (-0.1711324E-02)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8211122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7100
  1.4800  1.0374  0.0766  0.2459

  free energy =  -0.906264238914E+03  energy without entropy=  -0.906306144413E+03


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




----------------------------------------- Iteration   15(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57984
 total energy-change (2. order) :-0.8801655E-03  (-0.1065288E-02)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8237180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  1.8274  1.0057  0.0766  0.3424  0.2295

  free energy =  -0.906265119079E+03  energy without entropy=  -0.906305200922E+03


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




----------------------------------------- Iteration   15(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57904
 total energy-change (2. order) : 0.1547112E-02  (-0.5067480E-03)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8217820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  1.8808  0.9752  0.6270  0.0766  0.2297  0.3348

  free energy =  -0.906263571968E+03  energy without entropy=  -0.906304668028E+03


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




----------------------------------------- Iteration   15(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56480
 total energy-change (2. order) :-0.1446900E-04  (-0.7164767E-04)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8221775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  2.0067  1.0619  1.0619  0.0766  0.5265  0.2275  0.3043

  free energy =  -0.906263586437E+03  energy without entropy=  -0.906304605242E+03


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




----------------------------------------- Iteration   15(   9)  ---------------------------------------



 eigenvalue-minimisations  : 55472
 total energy-change (2. order) :-0.2478482E-05  (-0.2760865E-04)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8223003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2394  1.1806  1.1806  0.6997  0.0766  0.2280  0.3110  0.3740

  free energy =  -0.906263588915E+03  energy without entropy=  -0.906304674515E+03


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




----------------------------------------- Iteration   15(  10)  ---------------------------------------



 eigenvalue-minimisations  : 51216
 total energy-change (2. order) : 0.1097011E-05  (-0.1414195E-04)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8223532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.4247  1.2281  1.2281  0.8009  0.0766  0.5528  0.2281  0.3356  0.2970

  free energy =  -0.906263587818E+03  energy without entropy=  -0.906304713373E+03


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




----------------------------------------- Iteration   15(  11)  ---------------------------------------



 eigenvalue-minimisations  : 44880
 total energy-change (2. order) : 0.1543143E-05  (-0.6212064E-05)
 number of electron    1015.9998841 magnetization 
 augmentation part      306.8223532 magnetization 

  free energy =  -0.906263586275E+03  energy without entropy=  -0.906304528400E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1271       2 -68.0448       3 -68.1984       4 -68.2257       5 -68.1472
       6 -68.1665       7 -68.0420       8 -68.0887       9 -68.1314      10 -67.9417
      11 -68.2014      12 -68.1977      13 -68.1397      14 -68.1603      15 -67.9841
      16 -68.0899      17 -68.1297      18 -68.0380      19 -68.1987      20 -68.2142
      21 -68.1395      22 -68.1654      23 -68.0176      24 -68.0886      25 -68.1277
      26 -67.9746      27 -68.1997      28 -68.2172      29 -68.1395      30 -68.1638
      31 -68.0426      32 -68.0896      33 -68.1314      34 -68.1994      35 -68.2011
      36 -68.1789      37 -68.1463      38 -68.1592      39 -68.0002      40 -68.0904
      41 -68.1287      42 -67.9861      43 -68.1979      44 -68.2248      45 -68.1426
      46 -68.1616      47 -68.0374      48 -68.0913      49 -68.1310      50 -68.0102
      51 -68.1981      52 -68.2162      53 -68.1484      54 -68.1650      55 -67.9914
      56 -68.0881      57 -68.1268      58 -67.9929      59 -68.1937      60 -68.2041
      61 -68.1436      62 -68.1607      63 -68.0173      64 -68.0897      65 -68.1297
      66 -68.0243      67 -68.1996      68 -68.2244      69 -68.1491      70 -68.1636
      71 -68.0105      72 -68.0905      73 -31.2666      74 -35.7963      75 -35.9251
      76 -65.5685
 
 
 
 E-fermi :   3.8572     XC(G=0):  -8.0088     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2316      2.00000
      2     -70.2027      2.00000
      3     -70.1893      2.00000
      4     -70.1851      2.00000
      5     -70.1822      2.00000
      6     -70.1770      2.00000
      7     -70.1717      2.00000
      8     -70.1715      2.00000
      9     -70.1694      2.00000
     10     -70.1678      2.00000
     11     -70.1673      2.00000
     12     -70.1644      2.00000
     13     -70.1540      2.00000
     14     -70.1516      2.00000
     15     -70.1507      2.00000
     16     -70.1498      2.00000
     17     -70.1486      2.00000
     18     -70.1479      2.00000
     19     -70.1383      2.00000
     20     -70.1269      2.00000
     21     -70.1175      2.00000
     22     -70.1158      2.00000
     23     -70.1149      2.00000
     24     -70.1137      2.00000
     25     -70.1112      2.00000
     26     -70.1095      2.00000
     27     -70.1084      2.00000
     28     -70.1066      2.00000
     29     -70.0889      2.00000
     30     -70.0826      2.00000
     31     -70.0814      2.00000
     32     -70.0795      2.00000
     33     -70.0787      2.00000
     34     -70.0749      2.00000
     35     -70.0736      2.00000
     36     -70.0732      2.00000
     37     -70.0724      2.00000
     38     -70.0694      2.00000
     39     -70.0677      2.00000
     40     -70.0670      2.00000
     41     -70.0658      2.00000
     42     -70.0588      2.00000
     43     -70.0579      2.00000
     44     -70.0572      2.00000
     45     -70.0568      2.00000
     46     -70.0486      2.00000
     47     -70.0298      2.00000
     48     -70.0251      2.00000
     49     -70.0244      2.00000
     50     -70.0240      2.00000
     51     -70.0235      2.00000
     52     -70.0166      2.00000
     53     -70.0160      2.00000
     54     -70.0154      2.00000
     55     -70.0149      2.00000
     56     -70.0128      2.00000
     57     -70.0118      2.00000
     58     -70.0000      2.00000
     59     -69.9932      2.00000
     60     -69.9867      2.00000
     61     -69.9814      2.00000
     62     -69.9748      2.00000
     63     -69.9637      2.00000
     64     -69.9518      2.00000
     65     -69.9379      2.00000
     66     -69.9342      2.00000
     67     -69.9259      2.00000
     68     -69.9164      2.00000
     69     -69.9037      2.00000
     70     -69.8956      2.00000
     71     -69.8767      2.00000
     72     -69.8591      2.00000
     73     -34.9609      2.00000
     74     -34.9590      2.00000
     75     -34.9517      2.00000
     76     -34.9419      2.00000
     77     -34.9218      2.00000
     78     -34.9214      2.00000
     79     -34.9192      2.00000
     80     -34.9184      2.00000
     81     -34.9164      2.00000
     82     -34.9143      2.00000
     83     -34.9136      2.00000
     84     -34.9116      2.00000
     85     -34.8480      2.00000
     86     -34.8457      2.00000
     87     -34.8412      2.00000
     88     -34.8278      2.00000
     89     -34.8088      2.00000
     90     -34.8054      2.00000
     91     -34.8041      2.00000
     92     -34.7986      2.00000
     93     -34.7940      2.00000
     94     -34.7907      2.00000
     95     -34.7867      2.00000
     96     -34.7813      2.00000
     97     -34.7788      2.00000
     98     -34.7770      2.00000
     99     -34.7758      2.00000
    100     -34.7749      2.00000
    101     -34.7722      2.00000
    102     -34.7688      2.00000
    103     -34.7641      2.00000
    104     -34.7625      2.00000
    105     -34.7555      2.00000
    106     -34.7509      2.00000
    107     -34.7430      2.00000
    108     -34.7401      2.00000
    109     -34.7375      2.00000
    110     -34.7365      2.00000
    111     -34.7278      2.00000
    112     -34.7240      2.00000
    113     -34.6825      2.00000
    114     -34.6766      2.00000
    115     -34.6697      2.00000
    116     -34.6644      2.00000
    117     -34.6513      2.00000
    118     -34.6465      2.00000
    119     -34.6459      2.00000
    120     -34.6429      2.00000
    121     -34.6391      2.00000
    122     -34.6325      2.00000
    123     -34.6319      2.00000
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    491       3.4833      2.02381
    492       3.4854      2.02456
    493       3.5187      2.03777
    494       3.5211      2.03881
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    496       3.5297      2.04268
    497       3.5572      2.05531
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    516       4.1726     -0.04826
    517       4.1932     -0.03886
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    520       4.3249     -0.00462
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    522       4.4068     -0.00071
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 k-point    29 :      -0.4000   -0.2000    0.3333
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     49     -70.0311      2.00000
     50     -70.0288      2.00000
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 k-point    31 :      -0.4000    0.2000   -0.3333
  band No.  band energies     occupation 
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    429       1.5898      2.00000
    430       1.6249      2.00000
    431       1.6450      2.00000
    432       1.7211      2.00000
    433       1.7381      2.00000
    434       1.7404      2.00000
    435       1.7768      2.00000
    436       1.7852      2.00000
    437       1.7984      2.00000
    438       1.8070      2.00000
    439       1.8207      2.00000
    440       1.8296      2.00000
    441       1.8422      2.00000
    442       1.8575      2.00000
    443       1.8775      2.00000
    444       1.9181      2.00000
    445       1.9476      2.00000
    446       1.9673      2.00000
    447       1.9935      2.00000
    448       2.0038      2.00000
    449       2.0074      2.00000
    450       2.0246      2.00000
    451       2.0885      2.00000
    452       2.1171      2.00000
    453       2.1267      2.00000
    454       2.1366      2.00000
    455       2.1414      2.00000
    456       2.1671      2.00000
    457       2.1924      2.00000
    458       2.1991      2.00000
    459       2.2251      2.00000
    460       2.2723      2.00000
    461       2.2885      2.00000
    462       2.3065      2.00000
    463       2.3172      2.00000
    464       2.3442      2.00000
    465       2.3511      2.00000
    466       2.3758      2.00000
    467       2.3854      2.00000
    468       2.5462      2.00000
    469       2.5666      2.00000
    470       2.5974      2.00000
    471       2.6366      2.00000
    472       2.6733      2.00000
    473       2.6868      2.00000
    474       2.7360      2.00000
    475       2.7615      2.00000
    476       2.8500      2.00000
    477       3.0710      2.00000
    478       3.1107      2.00000
    479       3.1220      2.00000
    480       3.2034      2.00004
    481       3.2517      2.00016
    482       3.2758      2.00031
    483       3.3026      2.00063
    484       3.3322      2.00130
    485       3.3685      2.00297
    486       3.4031      2.00606
    487       3.4237      2.00897
    488       3.4462      2.01333
    489       3.4534      2.01503
    490       3.4706      2.01973
    491       3.4819      2.02333
    492       3.4833      2.02381
    493       3.5036      2.03141
    494       3.5212      2.03887
    495       3.5271      2.04150
    496       3.5290      2.04236
    497       3.5471      2.05072
    498       3.5977      2.06944
    499       3.6015      2.07009
    500       3.6197      2.07046
    501       3.6548      2.05265
    502       3.6684      2.03663
    503       3.6862      2.00565
    504       3.7076      1.95111
    505       3.7131      1.93372
    506       3.7390      1.83163
    507       3.7761      1.62775
    508       3.8148      1.35020
    509       3.8363      1.17532
    510       3.8511      1.05140
    511       3.9144      0.53728
    512       3.9656      0.21531
    513       3.9868      0.11915
    514       4.0031      0.06048
    515       4.0155      0.02436
    516       4.1787     -0.04544
    517       4.2000     -0.03590
    518       4.2950     -0.00829
    519       4.2964     -0.00807
    520       4.3238     -0.00472
    521       4.3576     -0.00230
    522       4.3987     -0.00087
    523       4.4724     -0.00012
    524       4.5479     -0.00001
    525       4.5840     -0.00000
    526       4.6772     -0.00000
    527       4.6902     -0.00000
    528       4.7163     -0.00000
    529       4.7397     -0.00000
    530       4.7976     -0.00000
    531       4.8209     -0.00000
    532       4.8322     -0.00000
    533       4.9523     -0.00000
    534       5.0295     -0.00000
    535       5.0462     -0.00000
    536       5.0488     -0.00000
    537       5.0576     -0.00000
    538       5.0695     -0.00000
    539       5.0873     -0.00000
    540       5.1171     -0.00000
    541       5.1424     -0.00000
    542       5.1523     -0.00000
    543       5.1639     -0.00000
    544       5.1792     -0.00000
    545       5.2121     -0.00000
    546       5.2430     -0.00000
    547       5.2683     -0.00000
    548       5.3046     -0.00000
    549       5.3501     -0.00000
    550       5.3768     -0.00000
    551       5.3954     -0.00000
    552       5.4080     -0.00000
    553       5.4213     -0.00000
    554       5.4296     -0.00000
    555       5.4717     -0.00000
    556       5.4884     -0.00000
    557       5.4922     -0.00000
    558       5.4982     -0.00000
    559       5.5067     -0.00000
    560       5.5255     -0.00000
    561       5.5549     -0.00000
    562       5.5672     -0.00000
    563       5.5858     -0.00000
    564       5.6134     -0.00000
    565       5.6408     -0.00000
    566       5.6632     -0.00000
    567       5.6732     -0.00000
    568       5.6804     -0.00000
    569       5.6958     -0.00000
    570       5.7078     -0.00000
    571       5.7160     -0.00000
    572       5.7366     -0.00000
    573       5.7639     -0.00000
    574       5.7777     -0.00000
    575       5.7981     -0.00000
    576       5.8093     -0.00000
    577       5.8354     -0.00000
    578       5.8560     -0.00000
    579       5.8713     -0.00000
    580       5.8890     -0.00000
    581       5.9129     -0.00000
    582       5.9747     -0.00000
    583       5.9934     -0.00000
    584       6.0539     -0.00000
    585       6.0885     -0.00000
    586       6.1041     -0.00000
    587       6.1076     -0.00000
    588       6.1556     -0.00000
    589       6.1645     -0.00000
    590       6.1805     -0.00000
    591       6.2069     -0.00000
    592       6.2316     -0.00000
    593       6.2575     -0.00000
    594       6.2730     -0.00000
    595       6.2776     -0.00000
    596       6.2929     -0.00000
    597       6.2982     -0.00000
    598       6.3153     -0.00000
    599       6.3331     -0.00000
    600       6.3607     -0.00000
    601       6.3844     -0.00000
    602       6.4054     -0.00000
    603       6.4188     -0.00000
    604       6.4298     -0.00000
    605       6.4500     -0.00000
    606       6.5103     -0.00000
    607       6.5233     -0.00000
    608       6.5654     -0.00000
    609       6.5896     -0.00000
    610       6.5965     -0.00000
    611       6.6087     -0.00000
    612       6.6226     -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
-28.637  13.160   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.160   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.312   0.000   0.000   9.138  -0.000  -0.000
  0.063   0.007   0.000 -28.424   0.000  -0.000   9.209  -0.000
  0.000  -0.000   0.000   0.000 -28.313  -0.000  -0.000   9.138
 -0.000  -0.000   9.138  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.209  -0.000   0.000   5.395   0.000
 -0.000   0.000  -0.000  -0.000   9.138   0.000   0.000   5.412
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.001   0.000  -0.158   0.000   0.000  -0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000   0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017  -0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.000  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017  -0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357  -0.000   0.000   0.000  -0.000
  0.000   0.001   0.000   0.000  -0.000   0.000  -0.001  -0.000   4.200   0.003  -0.002   0.001  -0.000  -1.942  -0.000   0.000
  0.000   0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.003   4.019   0.001  -0.002   0.000  -0.000  -1.874  -0.000
 -0.030  -0.158  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.002   0.001   3.674  -0.000   0.000   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.000   0.357   0.001  -0.002  -0.000   4.017  -0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   4.311   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000  -0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460555.31203460533.13582************   -33.44462   -17.01006   -52.41983
  Hartree493708.63751493660.43736************    -3.00286    -4.96702   -19.85138
  E(xc)   -4794.62951 -4794.49815 -4800.20360    -0.21478    -0.01967    -0.12812
  Local  ************************999464.59628    28.65572    19.52050    69.65744
  n-local   -96.98568   -96.35016  -134.47771     0.10533     0.55449    -1.07905
  augment  4735.20291  4735.20552  4719.72477    -0.43553     0.18299     0.19278
  Kinetic 12694.44152 12686.03392 12682.73216     9.51496     2.33619     2.74842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -46.1551660    -46.8824358    -22.5608365      1.1782256      0.5974136     -0.8797381
  in kB      -32.8593242    -33.3770906    -16.0617739      0.8388161      0.4253177     -0.6263134
  external PRESSURE =     -27.4327295 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E-01 0.685E-02 0.577E+04   0.273E-01 0.126E-01 -.576E+04   -.133E-02 -.461E-02 -.635E+01   -.298E-01 -.731E-02 0.172E-01
   0.689E+01 0.124E+03 -.576E+04   -.680E+01 -.123E+03 0.575E+04   -.113E+00 -.804E+00 0.601E+01   0.196E-01 0.185E-01 0.290E-02
   -.462E-01 -.784E-01 0.259E+04   0.479E-01 0.915E-01 -.259E+04   -.640E-02 0.234E-02 -.547E+00   -.941E-02 -.266E-02 0.306E-01
   -.194E+01 0.130E+02 -.247E+04   0.201E+01 -.131E+02 0.246E+04   -.753E-01 -.500E-01 0.784E+00   0.817E-02 0.480E-02 0.271E-01
   -.255E+01 -.458E+00 -.791E+03   0.263E+01 0.466E+00 0.791E+03   -.749E-01 -.281E-01 0.521E-02   -.718E-02 0.748E-03 0.192E-01
   -.125E+01 -.373E+01 0.904E+03   0.129E+01 0.378E+01 -.904E+03   -.714E-02 0.152E-01 -.159E-01   -.221E-03 -.567E-02 0.313E-01
   -.506E+02 0.607E+01 -.422E+04   0.507E+02 -.610E+01 0.422E+04   0.118E+00 0.442E-01 -.136E+01   -.313E-01 0.634E-02 0.218E-01
   -.491E-01 -.243E+00 0.429E+04   0.724E-01 0.296E+00 -.429E+04   -.390E-02 0.638E-02 0.121E+01   -.107E-01 -.536E-01 0.614E-01
   0.101E-01 0.583E-01 0.577E+04   0.359E-01 -.232E-01 -.576E+04   -.761E-02 -.926E-03 -.633E+01   -.285E-01 -.449E-01 0.241E-01
   0.301E+02 -.510E+02 -.570E+04   -.309E+02 0.511E+02 0.570E+04   0.829E+00 -.328E+00 0.537E+00   0.267E-01 0.125E-02 -.216E-02
   -.423E+00 -.275E+00 0.259E+04   0.429E+00 0.274E+00 -.259E+04   0.624E-02 0.141E-01 -.500E+00   -.947E-02 -.127E-01 0.633E-01
   -.295E+01 -.813E+01 -.249E+04   0.307E+01 0.823E+01 0.249E+04   -.163E+00 -.671E-01 0.234E+00   0.116E-01 -.912E-03 0.438E-01
   -.268E+01 -.292E+01 -.790E+03   0.264E+01 0.297E+01 0.790E+03   0.284E-01 -.460E-01 -.101E+00   -.184E-02 -.104E-03 0.243E-01
   -.258E+01 0.651E+00 0.902E+03   0.258E+01 -.640E+00 -.902E+03   0.298E-01 -.194E-01 0.607E-02   -.379E-03 0.149E-02 0.427E-01
   0.370E+02 0.431E+01 -.420E+04   -.369E+02 -.400E+01 0.420E+04   -.269E+00 -.356E+00 -.145E+01   -.318E-02 0.253E-02 0.238E-01
   -.163E+00 0.395E-01 0.429E+04   0.164E+00 -.424E-01 -.429E+04   -.110E-02 -.533E-03 0.124E+01   -.101E-01 0.765E-02 0.102E+00
   -.379E-01 -.830E-01 0.577E+04   0.478E-01 0.106E-01 -.576E+04   0.568E-02 0.678E-02 -.634E+01   -.283E-01 0.522E-01 0.230E-01
   0.630E+01 -.589E+02 -.577E+04   -.637E+01 0.589E+02 0.576E+04   0.302E-01 -.114E+00 0.742E+01   0.219E-01 -.174E-01 0.209E-02
   -.483E+00 0.352E+00 0.259E+04   0.487E+00 -.362E+00 -.259E+04   -.111E-02 -.634E-02 -.507E+00   -.865E-02 0.154E-01 0.596E-01
   -.267E+01 -.329E+01 -.247E+04   0.265E+01 0.322E+01 0.247E+04   -.129E-01 0.193E+00 0.834E+00   0.768E-02 -.463E-02 0.218E-01
   -.574E+00 0.282E+01 -.795E+03   0.575E+00 -.284E+01 0.795E+03   0.340E-02 0.452E-01 -.739E-01   -.266E-02 -.522E-03 0.221E-01
   -.115E+01 0.337E+01 0.904E+03   0.120E+01 -.340E+01 -.904E+03   -.630E-02 -.404E-01 -.225E-01   -.132E-03 0.412E-02 0.279E-01
   0.124E+02 -.207E+02 -.426E+04   -.122E+02 0.204E+02 0.426E+04   -.433E+00 0.357E+00 -.142E+01   -.576E-03 -.101E-01 0.219E-01
   -.604E-01 0.210E+00 0.429E+04   0.773E-01 -.254E+00 -.429E+04   -.242E-02 -.126E-02 0.123E+01   -.109E-01 0.460E-01 0.556E-01
   0.547E-01 0.187E-01 0.577E+04   -.900E-01 0.104E-01 -.576E+04   0.464E-02 -.624E-02 -.632E+01   0.190E-01 -.684E-02 0.188E-01
   -.178E+02 -.131E+02 -.574E+04   0.175E+02 0.121E+02 0.574E+04   0.796E-01 0.902E+00 0.660E+01   0.256E-01 -.735E-02 0.699E-02
   0.101E+00 -.111E+00 0.259E+04   -.114E+00 0.112E+00 -.259E+04   0.202E-01 0.204E-02 -.516E+00   0.678E-02 -.284E-02 0.382E-01
   -.693E+00 -.568E+01 -.246E+04   0.762E+00 0.587E+01 0.246E+04   0.138E-01 -.253E+00 0.744E+00   0.101E-01 -.888E-04 0.532E-01
   0.130E+01 -.142E+00 -.792E+03   -.132E+01 0.130E+00 0.792E+03   0.176E-01 -.246E-02 -.203E-01   0.107E-01 0.796E-03 0.251E-01
   0.160E+01 -.373E+01 0.904E+03   -.162E+01 0.375E+01 -.904E+03   -.151E-01 0.267E-01 -.375E-01   0.473E-02 -.668E-02 0.321E-01
   0.502E+02 0.992E+01 -.423E+04   -.504E+02 -.101E+02 0.423E+04   0.809E-04 0.135E+00 -.116E+01   0.528E-01 0.724E-02 0.385E-01
   0.126E+00 -.277E+00 0.429E+04   -.156E+00 0.331E+00 -.429E+04   0.595E-03 -.891E-02 0.123E+01   0.308E-01 -.534E-01 0.447E-01
   0.588E-01 0.528E-01 0.577E+04   -.889E-01 -.108E-01 -.576E+04   0.694E-02 0.445E-03 -.634E+01   0.191E-01 -.439E-01 0.249E-01
   -.382E+02 -.810E+01 -.551E+04   0.380E+02 0.801E+01 0.551E+04   -.180E+00 -.665E-01 0.204E+01   -.156E-01 -.219E-02 0.523E-03
   0.120E+00 -.657E+00 0.259E+04   -.139E+00 0.633E+00 -.259E+04   -.314E-02 0.390E-02 -.498E+00   0.655E-02 -.127E-01 0.700E-01
   0.169E+01 -.244E+01 -.250E+04   -.156E+01 0.236E+01 0.250E+04   0.132E-01 0.744E-01 -.148E+00   -.356E-02 -.547E-03 0.499E-01
   -.998E+00 -.533E+01 -.795E+03   0.103E+01 0.531E+01 0.795E+03   -.409E-01 0.571E-02 -.216E-01   0.655E-02 0.917E-03 0.329E-01
   0.303E+01 0.638E+00 0.901E+03   -.297E+01 -.639E+00 -.902E+03   -.289E-01 -.282E-02 -.242E-01   0.312E-02 0.119E-02 0.415E-01
   -.377E+02 -.150E+02 -.422E+04   0.378E+02 0.155E+02 0.422E+04   0.841E-01 -.593E+00 -.149E+01   0.320E-01 0.139E-01 0.434E-01
   0.241E+00 0.905E-01 0.429E+04   -.258E+00 -.899E-01 -.429E+04   -.563E-02 0.295E-02 0.124E+01   0.295E-01 0.667E-02 0.851E-01
   0.899E-01 -.649E-01 0.577E+04   -.977E-01 0.520E-03 -.576E+04   -.309E-02 0.811E-03 -.635E+01   0.183E-01 0.508E-01 0.241E-01
   0.412E+02 -.120E-01 -.574E+04   -.409E+02 0.918E+00 0.574E+04   -.366E-01 -.799E+00 0.618E+01   0.220E-01 0.579E-02 0.963E-02
   0.189E+00 0.702E+00 0.259E+04   -.185E+00 -.700E+00 -.259E+04   0.212E-03 -.166E-02 -.503E+00   0.590E-02 0.156E-01 0.665E-01
   0.105E+02 0.777E+01 -.246E+04   -.107E+02 -.784E+01 0.246E+04   0.266E+00 0.132E+00 0.674E+00   0.903E-02 0.136E-02 0.503E-01
   -.287E+01 0.420E+01 -.801E+03   0.287E+01 -.416E+01 0.801E+03   0.137E-01 -.215E-01 -.167E-01   0.745E-02 -.195E-02 0.301E-01
   0.230E+01 0.308E+01 0.903E+03   -.234E+01 -.310E+01 -.903E+03   -.125E-01 -.187E-01 -.417E-01   0.413E-02 0.537E-02 0.301E-01
   0.565E+01 -.353E+01 -.427E+04   -.546E+01 0.286E+01 0.427E+04   -.128E+00 0.776E+00 -.152E+01   0.344E-01 -.196E-01 0.452E-01
   0.180E+00 0.197E+00 0.429E+04   -.220E+00 -.241E+00 -.429E+04   0.553E-02 0.358E-02 0.121E+01   0.300E-01 0.467E-01 0.391E-01
   -.703E-01 -.184E-01 0.577E+04   0.627E-01 0.226E-01 -.576E+04   -.581E-03 0.189E-02 -.634E+01   0.108E-01 -.638E-02 0.144E-01
   0.128E+02 -.474E+02 -.578E+04   -.124E+02 0.463E+02 0.577E+04   -.148E+00 0.810E+00 0.620E+01   -.450E-01 -.101E-01 0.491E-02
   -.427E-01 -.214E+00 0.259E+04   0.365E-01 0.210E+00 -.259E+04   -.375E-02 -.870E-02 -.533E+00   0.260E-02 -.194E-02 0.208E-01
   0.343E+01 -.697E+01 -.246E+04   -.344E+01 0.703E+01 0.246E+04   -.591E-02 -.134E+00 0.832E+00   -.182E-01 -.274E-02 0.395E-01
   0.919E+00 0.899E+00 -.784E+03   -.914E+00 -.877E+00 0.784E+03   0.190E-01 -.182E-01 -.455E-01   -.344E-02 0.423E-03 0.322E-01
   -.351E+00 -.257E+01 0.903E+03   0.347E+00 0.262E+01 -.904E+03   0.912E-02 0.179E-02 -.585E-01   -.453E-02 -.638E-02 0.270E-01
   -.644E+01 -.220E+02 -.415E+04   0.648E+01 0.221E+02 0.415E+04   -.610E-01 -.105E+00 -.152E+01   -.216E-01 0.719E-02 0.613E-01
   -.514E-01 -.184E+00 0.429E+04   0.840E-01 0.248E+00 -.429E+04   -.612E-02 -.165E-02 0.123E+01   -.201E-01 -.541E-01 0.355E-01
   -.643E-01 0.638E-01 0.577E+04   0.529E-01 -.306E-01 -.576E+04   0.986E-03 0.671E-02 -.634E+01   0.940E-02 -.455E-01 0.214E-01
   -.211E+02 0.257E+01 -.574E+04   0.210E+02 -.265E+01 0.573E+04   0.800E-01 0.174E+00 0.697E+01   -.178E-01 -.138E-02 0.751E-02
   0.250E+00 -.208E+00 0.259E+04   -.255E+00 0.233E+00 -.259E+04   -.243E-02 0.157E-02 -.536E+00   0.296E-02 -.137E-01 0.525E-01
   0.178E+01 0.294E-01 -.246E+04   -.197E+01 -.121E+00 0.246E+04   0.119E+00 0.115E+00 0.729E+00   -.695E-02 -.787E-03 0.269E-01
   0.147E+01 -.953E+00 -.798E+03   -.147E+01 0.101E+01 0.799E+03   0.218E-01 -.536E-01 -.612E-01   -.492E-02 -.455E-02 0.321E-01
   -.493E+00 0.100E+01 0.904E+03   0.465E+00 -.102E+01 -.904E+03   -.967E-03 0.659E-02 -.329E-01   -.292E-02 0.105E-02 0.356E-01
   -.603E+01 0.282E+02 -.425E+04   0.561E+01 -.277E+02 0.425E+04   0.515E+00 -.438E+00 -.131E+01   -.290E-01 -.296E-01 0.491E-01
   -.850E-01 0.102E+00 0.429E+04   0.941E-01 -.102E+00 -.429E+04   0.102E-01 0.193E-02 0.122E+01   -.194E-01 0.691E-02 0.769E-01
   -.557E-01 -.526E-01 0.577E+04   0.498E-01 0.798E-02 -.576E+04   -.149E-02 -.564E-02 -.633E+01   0.992E-02 0.519E-01 0.200E-01
   -.450E+02 0.507E+02 -.578E+04   0.446E+02 -.498E+02 0.577E+04   0.211E+00 -.653E+00 0.587E+01   -.447E-01 0.162E-01 0.750E-02
   0.376E+00 0.471E+00 0.259E+04   -.375E+00 -.500E+00 -.259E+04   -.200E-03 0.528E-02 -.538E+00   0.269E-02 0.156E-01 0.491E-01
   -.854E+01 0.734E+01 -.245E+04   0.867E+01 -.737E+01 0.245E+04   -.166E+00 0.908E-01 0.802E+00   -.164E-01 0.361E-02 0.365E-01
   0.281E+01 0.253E+00 -.788E+03   -.283E+01 -.313E+00 0.788E+03   0.447E-01 0.910E-01 -.387E-03   -.446E-02 0.425E-02 0.297E-01
   -.167E+01 0.132E+01 0.903E+03   0.169E+01 -.134E+01 -.904E+03   0.154E-01 -.404E-02 -.614E-01   -.415E-02 0.515E-02 0.255E-01
   0.180E+01 0.925E+01 -.419E+04   -.200E+01 -.965E+01 0.419E+04   0.147E+00 0.168E+00 -.121E+01   -.313E-01 0.235E-01 0.443E-01
   -.123E+00 0.928E-01 0.429E+04   0.144E+00 -.145E+00 -.429E+04   -.769E-02 -.573E-03 0.121E+01   -.190E-01 0.473E-01 0.292E-01
   0.825E+01 -.803E+01 -.424E+03   -.834E+01 0.839E+01 0.426E+03   -.344E-01 -.280E+00 -.190E+01   0.126E-02 -.343E-03 -.356E-02
   -.264E+02 0.496E+02 -.381E+03   0.287E+02 -.540E+02 0.384E+03   -.252E+01 0.476E+01 -.400E+01   -.362E-04 0.612E-03 -.320E-02
   0.371E+02 -.452E+02 -.384E+03   -.416E+02 0.500E+02 0.388E+03   0.411E+01 -.464E+01 -.393E+01   0.111E-02 -.175E-03 -.349E-02
   0.210E+01 0.999E+01 -.196E+04   0.439E+00 -.927E+01 0.195E+04   -.173E+01 -.123E+01 0.142E+02   -.499E-02 0.373E-02 -.154E-01
 -----------------------------------------------------------------------------------------------
   -.547E+00 0.223E+01 0.371E+01   0.682E-12 0.405E-12 -.387E-11   0.558E+00 -.223E+01 -.608E+01   -.641E-02 0.831E-02 0.242E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.006140      0.007486      1.626551
      2.36038      2.51479     17.76592         0.005924      0.376007      0.184025
      0.79509      0.79509      9.97546        -0.014073      0.012759      0.010895
      2.38699      2.40180     14.72472         0.005039     -0.079430      0.069710
      0.80275      0.79547     13.14652        -0.006898     -0.019515      0.158754
      2.38528      2.38528     11.56565         0.029676      0.054295     -0.129947
      0.80774      0.78827     16.33543         0.172410      0.012349     -0.013240
      2.38528      2.38528      8.38528         0.008583      0.005723     -1.639793
      0.79509      3.97546      6.79509         0.009814     -0.010860      1.624513
      2.33144      5.46796     17.88988        -0.000313     -0.262714      0.430454
      0.79509      3.97546      9.97546         0.001916      0.000153      0.004376
      2.40013      5.56336     14.74679        -0.033679      0.032317     -0.010263
      0.79424      3.97996     13.15179        -0.006477     -0.002330      0.067896
      2.38528      5.56565     11.56565         0.023335     -0.007654     -0.064938
      0.77604      3.98299     16.35539        -0.230898     -0.038802     -0.165149
      2.38528      5.56565      8.38528        -0.009879      0.004121     -1.641646
      0.79509      7.15583      6.79509        -0.012721     -0.013572      1.627050
      2.38567      8.69615     17.76912        -0.017068     -0.108587     -0.001010
      0.79509      7.15583      9.97546        -0.006148     -0.001252      0.028857
      2.39452      8.72053     14.72059        -0.016017      0.119040     -0.029865
      0.80032      7.15076     13.15205         0.001955      0.024976      0.078318
      2.38528      8.74602     11.56565         0.039007     -0.059611     -0.197312
      0.83066      7.14338     16.37830        -0.166664      0.039199     -0.097642
      2.38528      8.74602      8.38528         0.003439      0.000279     -1.639967
      3.97546      0.79509      6.79509        -0.011716      0.015915      1.633768
      5.51733      2.26604     17.76143        -0.127366     -0.089648      0.085449
      3.97546      0.79509      9.97546         0.013874      0.000087     -0.001829
      5.55380      2.39518     14.72663         0.092881     -0.065152     -0.057574
      3.97344      0.79294     13.14533         0.000662     -0.013776      0.195887
      5.56565      2.38528     11.56565        -0.026820      0.040334     -0.155349
      3.95713      0.77608     16.34251        -0.086238     -0.055855      0.120715
      5.56565      2.38528      8.38528         0.000516     -0.007680     -1.645341
      3.97546      3.97546      6.79509        -0.004043     -0.001656      1.618828
      5.63774      5.59351     17.92649        -0.370340     -0.158836      0.275809
      3.97546      3.97546      9.97546        -0.016267     -0.032939      0.023062
      5.56703      5.57017     14.74957         0.142950     -0.009867     -0.044383
      3.97786      3.97851     13.15754         0.003065     -0.011756      0.040615
      5.56565      5.56565     11.56565         0.038020     -0.002308     -0.086130
      3.98202      3.97984     16.38383         0.205357     -0.028430     -0.284920
      5.56565      5.56565      8.38528         0.007382      0.010131     -1.640717
      3.97546      7.15583      6.79509         0.007470     -0.012919      1.623220
      5.65144      8.80337     17.75411         0.240077      0.112378      0.128598
      3.97546      7.15583      9.97546         0.010005      0.015889      0.047338
      5.55987      8.73957     14.72963         0.067455      0.063986     -0.010607
      3.97695      7.15106     13.15781         0.018303      0.017294      0.030984
      5.56565      8.74602     11.56565        -0.042511     -0.037331     -0.116298
      3.99486      7.12875     16.41245         0.097341      0.079846     -0.188088
      5.56565      8.74602      8.38528        -0.004867      0.005585     -1.618801
      7.15583      0.79509      6.79509         0.002508     -0.000413      1.626059
      8.78259      2.29830     17.77618         0.219115     -0.306231      0.056734
      7.15583      0.79509      9.97546        -0.007422     -0.014265     -0.034943
      8.74822      2.39393     14.71843        -0.032989     -0.082219     -0.074138
      7.15258      0.79802     13.14007         0.020860      0.004726      0.224621
      8.74602      2.38528     11.56565         0.000398      0.042569     -0.169862
      7.15502      0.81773     16.31891        -0.035548      0.010305     -0.137059
      8.74602      2.38528      8.38528         0.006340      0.007864     -1.648426
      7.15583      3.97546      6.79509        -0.001000     -0.005795      1.630775
      8.73686      5.60058     17.74478         0.014823      0.089654     -0.041420
      7.15583      3.97546      9.97546        -0.004314      0.012494      0.064543
      8.74959      5.56888     14.72845        -0.084370      0.022762     -0.049592
      7.15137      3.98122     13.15424         0.008871     -0.003275      0.099968
      8.74602      5.56565     11.56565        -0.032455     -0.011984     -0.154103
      7.13808      3.98651     16.37479         0.065187      0.047108      0.114165
      8.74602      5.56565      8.38528        -0.000171      0.008333     -1.633850
      7.15583      7.15583      6.79509         0.002510      0.001624      1.629511
      8.72769      8.86938     17.77376        -0.200626      0.238160      0.133589
      7.15583      7.15583      9.97546         0.003458     -0.008511     -0.033226
      8.76224      8.74942     14.71597        -0.059479      0.063702      0.034134
      7.15559      7.15224     13.14414         0.024005      0.034971      0.121277
      8.74602      8.74602     11.56565         0.034848     -0.023803     -0.117115
      7.19313      7.18812     16.33371        -0.087321     -0.208719      0.156183
      8.74602      8.74602      8.38528        -0.005618     -0.005151     -1.632510
      2.37425      5.76368     19.66828        -0.121717      0.085036     -0.231861
      5.70738      4.71462     20.49588        -0.207375      0.395056     -0.443013
      4.76072      6.08548     20.42358        -0.369591      0.193580      0.084613
      5.32283      5.44902     19.86791         0.805485     -0.505247      0.170079
 -----------------------------------------------------------------------------------
    total drift:                                0.003775      0.006556      0.047875


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.2635862749 eV

  energy  without entropy=     -906.3045284003  energy(sigma->0) =     -906.27723365
 
 d Force = 0.1349140E-01[ 0.293E-02, 0.240E-01]  d Energy = 0.1400297E-01-0.512E-03
 d Force =-0.3817718E+03[-0.382E+03,-0.381E+03]  d Ewald  =-0.3817711E+03-0.668E-03


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




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




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




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



 eigenvalue-minimisations  : 46792
 total energy-change (2. order) : 0.1642897E+00  (-0.1373760E+01)
 number of electron    1015.9998869 magnetization 
 augmentation part      306.8163567 magnetization 

  free energy =  -0.906099298086E+03  energy without entropy=  -0.906145317291E+03


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




----------------------------------------- Iteration   16(   2)  ---------------------------------------



 eigenvalue-minimisations  : 50592
 total energy-change (2. order) :-0.3874190E+00  (-0.2797399E+00)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8282811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2830
  0.2830

  free energy =  -0.906486717066E+03  energy without entropy=  -0.906485458674E+03


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58648
 total energy-change (2. order) : 0.1410190E+00  (-0.7673503E-01)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8152938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  0.7908  0.0769

  free energy =  -0.906345698034E+03  energy without entropy=  -0.906402217047E+03


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




----------------------------------------- Iteration   16(   4)  ---------------------------------------



 eigenvalue-minimisations  : 59636
 total energy-change (2. order) : 0.1784497E-01  (-0.9599499E-02)
 number of electron    1015.9998869 magnetization 
 augmentation part      306.8328850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4590
  0.8328  0.0779  0.4664

  free energy =  -0.906327853068E+03  energy without entropy=  -0.906369389440E+03


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




----------------------------------------- Iteration   16(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58976
 total energy-change (2. order) : 0.8744295E-02  (-0.3295612E-02)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8215523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  1.1584  1.1584  0.0776  0.2502

  free energy =  -0.906319108773E+03  energy without entropy=  -0.906363003636E+03


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




----------------------------------------- Iteration   16(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58360
 total energy-change (2. order) :-0.1738651E-02  (-0.1968971E-02)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8256227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  1.7638  1.0123  0.0777  0.3472  0.2316

  free energy =  -0.906320847424E+03  energy without entropy=  -0.906362186254E+03


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




----------------------------------------- Iteration   16(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58224
 total energy-change (2. order) : 0.2794396E-02  (-0.9451564E-03)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8226484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  1.8602  0.9857  0.0777  0.5035  0.2296  0.3569

  free energy =  -0.906318053028E+03  energy without entropy=  -0.906360411257E+03


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




----------------------------------------- Iteration   16(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56632
 total energy-change (2. order) : 0.8554925E-05  (-0.1425269E-03)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8231265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  1.9448  0.9891  0.9891  0.0777  0.5302  0.2281  0.3117

  free energy =  -0.906318044473E+03  energy without entropy=  -0.906360348571E+03


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




----------------------------------------- Iteration   16(   9)  ---------------------------------------



 eigenvalue-minimisations  : 55528
 total energy-change (2. order) :-0.2654269E-07  (-0.4119017E-04)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8232018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2291  1.1734  1.1734  0.7565  0.0777  0.2290  0.3785  0.3206

  free energy =  -0.906318044499E+03  energy without entropy=  -0.906360585703E+03


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




----------------------------------------- Iteration   16(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56600
 total energy-change (2. order) :-0.1016021E-04  (-0.2642385E-04)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8233689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.4362  1.2159  1.2159  0.8245  0.0777  0.4945  0.2289  0.3532  0.3066

  free energy =  -0.906318054660E+03  energy without entropy=  -0.906360632528E+03


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




----------------------------------------- Iteration   16(  11)  ---------------------------------------



 eigenvalue-minimisations  : 51136
 total energy-change (2. order) : 0.1801772E-04  (-0.1477779E-04)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8233941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.5128  1.2434  1.2434  0.8303  0.7562  0.0777  0.3878  0.2288  0.3173  0.2822

  free energy =  -0.906318036642E+03  energy without entropy=  -0.906360406115E+03


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




----------------------------------------- Iteration   16(  12)  ---------------------------------------



 eigenvalue-minimisations  : 39760
 total energy-change (2. order) : 0.4871981E-07  (-0.3639096E-05)
 number of electron    1015.9998870 magnetization 
 augmentation part      306.8233941 magnetization 

  free energy =  -0.906318036593E+03  energy without entropy=  -0.906360347255E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1255       2 -68.0621       3 -68.1973       4 -68.2261       5 -68.1469
       6 -68.1652       7 -68.0505       8 -68.0873       9 -68.1291      10 -67.9687
      11 -68.2004      12 -68.2014      13 -68.1402      14 -68.1585      15 -67.9959
      16 -68.0890      17 -68.1278      18 -68.0490      19 -68.1977      20 -68.2117
      21 -68.1405      22 -68.1633      23 -68.0309      24 -68.0872      25 -68.1259
      26 -67.9810      27 -68.1981      28 -68.2145      29 -68.1384      30 -68.1617
      31 -68.0492      32 -68.0887      33 -68.1302      34 -68.2088      35 -68.2011
      36 -68.1790      37 -68.1490      38 -68.1566      39 -68.0119      40 -68.0899
      41 -68.1273      42 -67.9984      43 -68.1977      44 -68.2243      45 -68.1453
      46 -68.1593      47 -68.0540      48 -68.0909      49 -68.1320      50 -68.0186
      51 -68.1977      52 -68.2130      53 -68.1503      54 -68.1630      55 -67.9951
      56 -68.0869      57 -68.1253      58 -67.9913      59 -68.1918      60 -68.2009
      61 -68.1432      62 -68.1580      63 -68.0254      64 -68.0886      65 -68.1296
      66 -68.0417      67 -68.1992      68 -68.2240      69 -68.1510      70 -68.1614
      71 -68.0199      72 -68.0899      73 -31.3177      74 -35.8963      75 -35.9036
      76 -65.5657
 
 
 
 E-fermi :   3.8583     XC(G=0):  -8.0062     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -70.2022      2.00000
      3     -70.1895      2.00000
      4     -70.1845      2.00000
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     12     -70.1633      2.00000
     13     -70.1562      2.00000
     14     -70.1544      2.00000
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     16     -70.1497      2.00000
     17     -70.1490      2.00000
     18     -70.1472      2.00000
     19     -70.1391      2.00000
     20     -70.1264      2.00000
     21     -70.1173      2.00000
     22     -70.1150      2.00000
     23     -70.1136      2.00000
     24     -70.1129      2.00000
     25     -70.1104      2.00000
     26     -70.1083      2.00000
     27     -70.1073      2.00000
     28     -70.1053      2.00000
     29     -70.0885      2.00000
     30     -70.0834      2.00000
     31     -70.0818      2.00000
     32     -70.0796      2.00000
     33     -70.0786      2.00000
     34     -70.0746      2.00000
     35     -70.0726      2.00000
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     38     -70.0694      2.00000
     39     -70.0677      2.00000
     40     -70.0663      2.00000
     41     -70.0649      2.00000
     42     -70.0575      2.00000
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     44     -70.0570      2.00000
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     47     -70.0314      2.00000
     48     -70.0272      2.00000
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     50     -70.0237      2.00000
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     55     -70.0150      2.00000
     56     -70.0143      2.00000
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     59     -70.0018      2.00000
     60     -69.9941      2.00000
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     64     -69.9617      2.00000
     65     -69.9501      2.00000
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     67     -69.9384      2.00000
     68     -69.9251      2.00000
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     70     -69.9015      2.00000
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     73     -34.9665      2.00000
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 k-point    24 :      -0.2000    0.2000    0.3333
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    496       3.4841      2.02371
    497       3.5339      2.04408
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    517       4.1553     -0.05663
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    522       4.4542     -0.00021
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    268     -33.8427      2.00000
    269     -33.8403      2.00000
    270     -33.8386      2.00000
    271     -33.8371      2.00000
    272     -33.8317      2.00000
    273     -33.8251      2.00000
    274     -33.8169      2.00000
    275     -33.7973      2.00000
    276     -33.7882      2.00000
    277     -33.7757      2.00000
    278     -33.7678      2.00000
    279     -33.7636      2.00000
    280     -33.7525      2.00000
    281     -33.7437      2.00000
    282     -33.7403      2.00000
    283     -33.7350      2.00000
    284     -33.7326      2.00000
    285     -33.7268      2.00000
    286     -33.7141      2.00000
    287     -33.7086      2.00000
    288     -33.6978      2.00000
    289     -12.9196      2.00000
    290      -4.4975      2.00000
    291      -4.1624      2.00000
    292      -4.0489      2.00000
    293      -4.0429      2.00000
    294      -3.6902      2.00000
    295      -3.6354      2.00000
    296      -3.2926      2.00000
    297      -3.2856      2.00000
    298      -2.9005      2.00000
    299      -2.6366      2.00000
    300      -2.4311      2.00000
    301      -2.2754      2.00000
    302      -2.1322      2.00000
    303      -1.9084      2.00000
    304      -1.8664      2.00000
    305      -1.8318      2.00000
    306      -1.6805      2.00000
    307      -1.6753      2.00000
    308      -1.6512      2.00000
    309      -1.6458      2.00000
    310      -1.4904      2.00000
    311      -1.4831      2.00000
    312      -1.4630      2.00000
    313      -1.4406      2.00000
    314      -1.3877      2.00000
    315      -1.3706      2.00000
    316      -1.3604      2.00000
    317      -1.2795      2.00000
    318      -1.2323      2.00000
    319      -1.2211      2.00000
    320      -1.2140      2.00000
    321      -1.2105      2.00000
    322      -1.1931      2.00000
    323      -1.1195      2.00000
    324      -1.1082      2.00000
    325      -1.0594      2.00000
    326      -1.0512      2.00000
    327      -1.0279      2.00000
    328      -1.0255      2.00000
    329      -1.0136      2.00000
    330      -0.9783      2.00000
    331      -0.9617      2.00000
    332      -0.9290      2.00000
    333      -0.9161      2.00000
    334      -0.8822      2.00000
    335      -0.8722      2.00000
    336      -0.8096      2.00000
    337      -0.8012      2.00000
    338      -0.7862      2.00000
    339      -0.7822      2.00000
    340      -0.6864      2.00000
    341      -0.6702      2.00000
    342      -0.6248      2.00000
    343      -0.6096      2.00000
    344      -0.5726      2.00000
    345      -0.5418      2.00000
    346      -0.5289      2.00000
    347      -0.4017      2.00000
    348      -0.3558      2.00000
    349      -0.3214      2.00000
    350      -0.2938      2.00000
    351      -0.2620      2.00000
    352      -0.2065      2.00000
    353      -0.1705      2.00000
    354      -0.1484      2.00000
    355      -0.1055      2.00000
    356      -0.1016      2.00000
    357      -0.0701      2.00000
    358      -0.0493      2.00000
    359      -0.0465      2.00000
    360      -0.0280      2.00000
    361      -0.0058      2.00000
    362       0.0039      2.00000
    363       0.0452      2.00000
    364       0.0624      2.00000
    365       0.0777      2.00000
    366       0.1096      2.00000
    367       0.1349      2.00000
    368       0.1990      2.00000
    369       0.2480      2.00000
    370       0.3641      2.00000
    371       0.4374      2.00000
    372       0.4652      2.00000
    373       0.4744      2.00000
    374       0.5055      2.00000
    375       0.5103      2.00000
    376       0.5378      2.00000
    377       0.5551      2.00000
    378       0.5667      2.00000
    379       0.5768      2.00000
    380       0.5895      2.00000
    381       0.5941      2.00000
    382       0.6060      2.00000
    383       0.6123      2.00000
    384       0.6271      2.00000
    385       0.6327      2.00000
    386       0.6447      2.00000
    387       0.6852      2.00000
    388       0.7603      2.00000
    389       0.7758      2.00000
    390       0.7845      2.00000
    391       0.7934      2.00000
    392       0.8221      2.00000
    393       0.8385      2.00000
    394       0.8684      2.00000
    395       0.8750      2.00000
    396       0.8816      2.00000
    397       0.9160      2.00000
    398       0.9332      2.00000
    399       0.9352      2.00000
    400       0.9870      2.00000
    401       1.0540      2.00000
    402       1.0883      2.00000
    403       1.0971      2.00000
    404       1.1290      2.00000
    405       1.1435      2.00000
    406       1.1624      2.00000
    407       1.2003      2.00000
    408       1.2252      2.00000
    409       1.2365      2.00000
    410       1.2463      2.00000
    411       1.2841      2.00000
    412       1.3373      2.00000
    413       1.3519      2.00000
    414       1.3611      2.00000
    415       1.3702      2.00000
    416       1.3838      2.00000
    417       1.3894      2.00000
    418       1.3990      2.00000
    419       1.4170      2.00000
    420       1.4225      2.00000
    421       1.4342      2.00000
    422       1.4885      2.00000
    423       1.5189      2.00000
    424       1.5390      2.00000
    425       1.5457      2.00000
    426       1.5541      2.00000
    427       1.5632      2.00000
    428       1.5761      2.00000
    429       1.5866      2.00000
    430       1.6197      2.00000
    431       1.6419      2.00000
    432       1.7174      2.00000
    433       1.7341      2.00000
    434       1.7407      2.00000
    435       1.7758      2.00000
    436       1.7848      2.00000
    437       1.7965      2.00000
    438       1.8039      2.00000
    439       1.8192      2.00000
    440       1.8284      2.00000
    441       1.8411      2.00000
    442       1.8556      2.00000
    443       1.8758      2.00000
    444       1.9144      2.00000
    445       1.9467      2.00000
    446       1.9681      2.00000
    447       1.9919      2.00000
    448       2.0027      2.00000
    449       2.0076      2.00000
    450       2.0236      2.00000
    451       2.0889      2.00000
    452       2.1145      2.00000
    453       2.1259      2.00000
    454       2.1293      2.00000
    455       2.1388      2.00000
    456       2.1646      2.00000
    457       2.1908      2.00000
    458       2.1983      2.00000
    459       2.2234      2.00000
    460       2.2700      2.00000
    461       2.2867      2.00000
    462       2.3043      2.00000
    463       2.3160      2.00000
    464       2.3435      2.00000
    465       2.3500      2.00000
    466       2.3719      2.00000
    467       2.3838      2.00000
    468       2.5431      2.00000
    469       2.5640      2.00000
    470       2.5932      2.00000
    471       2.6356      2.00000
    472       2.6707      2.00000
    473       2.6836      2.00000
    474       2.7285      2.00000
    475       2.7505      2.00000
    476       2.8546      2.00000
    477       3.0509      2.00000
    478       3.1018      2.00000
    479       3.1195      2.00000
    480       3.1848      2.00002
    481       3.2317      2.00009
    482       3.2564      2.00018
    483       3.2852      2.00039
    484       3.3249      2.00106
    485       3.3579      2.00230
    486       3.3886      2.00444
    487       3.4130      2.00719
    488       3.4366      2.01108
    489       3.4514      2.01427
    490       3.4649      2.01777
    491       3.4819      2.02297
    492       3.4837      2.02355
    493       3.4970      2.02836
    494       3.5222      2.03879
    495       3.5279      2.04136
    496       3.5290      2.04187
    497       3.5427      2.04817
    498       3.5989      2.06945
    499       3.6026      2.07008
    500       3.6231      2.07014
    501       3.6524      2.05588
    502       3.6666      2.04050
    503       3.6920      1.99538
    504       3.7089      1.95036
    505       3.7138      1.93495
    506       3.7362      1.84956
    507       3.7759      1.63597
    508       3.8160      1.34918
    509       3.8401      1.15345
    510       3.8601      0.98490
    511       3.9173      0.52402
    512       3.9721      0.18874
    513       3.9922      0.10261
    514       4.0074      0.05043
    515       4.0376     -0.02162
    516       4.1777     -0.04643
    517       4.1977     -0.03738
    518       4.2953     -0.00841
    519       4.2978     -0.00802
    520       4.3266     -0.00457
    521       4.3631     -0.00208
    522       4.4065     -0.00074
    523       4.4745     -0.00012
    524       4.5486     -0.00001
    525       4.5867     -0.00000
    526       4.6746     -0.00000
    527       4.6906     -0.00000
    528       4.7157     -0.00000
    529       4.7410     -0.00000
    530       4.7921     -0.00000
    531       4.8187     -0.00000
    532       4.8310     -0.00000
    533       4.9542     -0.00000
    534       5.0268     -0.00000
    535       5.0398     -0.00000
    536       5.0434     -0.00000
    537       5.0541     -0.00000
    538       5.0689     -0.00000
    539       5.0891     -0.00000
    540       5.1101     -0.00000
    541       5.1410     -0.00000
    542       5.1526     -0.00000
    543       5.1621     -0.00000
    544       5.1782     -0.00000
    545       5.2093     -0.00000
    546       5.2425     -0.00000
    547       5.2670     -0.00000
    548       5.3046     -0.00000
    549       5.3435     -0.00000
    550       5.3733     -0.00000
    551       5.3931     -0.00000
    552       5.4053     -0.00000
    553       5.4198     -0.00000
    554       5.4298     -0.00000
    555       5.4687     -0.00000
    556       5.4833     -0.00000
    557       5.4898     -0.00000
    558       5.4951     -0.00000
    559       5.5032     -0.00000
    560       5.5244     -0.00000
    561       5.5504     -0.00000
    562       5.5654     -0.00000
    563       5.5837     -0.00000
    564       5.6160     -0.00000
    565       5.6349     -0.00000
    566       5.6605     -0.00000
    567       5.6713     -0.00000
    568       5.6778     -0.00000
    569       5.6888     -0.00000
    570       5.7088     -0.00000
    571       5.7152     -0.00000
    572       5.7392     -0.00000
    573       5.7644     -0.00000
    574       5.7782     -0.00000
    575       5.7986     -0.00000
    576       5.8092     -0.00000
    577       5.8311     -0.00000
    578       5.8537     -0.00000
    579       5.8687     -0.00000
    580       5.8891     -0.00000
    581       5.9150     -0.00000
    582       5.9718     -0.00000
    583       5.9930     -0.00000
    584       6.0561     -0.00000
    585       6.0923     -0.00000
    586       6.1055     -0.00000
    587       6.1098     -0.00000
    588       6.1489     -0.00000
    589       6.1622     -0.00000
    590       6.1798     -0.00000
    591       6.2055     -0.00000
    592       6.2308     -0.00000
    593       6.2581     -0.00000
    594       6.2740     -0.00000
    595       6.2800     -0.00000
    596       6.2928     -0.00000
    597       6.3015     -0.00000
    598       6.3195     -0.00000
    599       6.3325     -0.00000
    600       6.3626     -0.00000
    601       6.3829     -0.00000
    602       6.4063     -0.00000
    603       6.4169     -0.00000
    604       6.4275     -0.00000
    605       6.4500     -0.00000
    606       6.5039     -0.00000
    607       6.5218     -0.00000
    608       6.5700     -0.00000
    609       6.5901     -0.00000
    610       6.5957     -0.00000
    611       6.6089     -0.00000
    612       6.6249     -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
-28.637  13.160   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.160   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.311   0.000   0.000   9.137  -0.000  -0.000
  0.063   0.007   0.000 -28.423   0.000  -0.000   9.208  -0.000
  0.000  -0.000   0.000   0.000 -28.312  -0.000  -0.000   9.138
 -0.000  -0.000   9.137  -0.000  -0.000   5.413   0.000   0.000
 -0.026  -0.020  -0.000   9.208  -0.000   0.000   5.395   0.000
 -0.000   0.000  -0.000  -0.000   9.138   0.000   0.000   5.412
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.001   0.000  -0.158   0.000   0.000  -0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000   0.000   0.044  -0.000   0.000  -0.000  -0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000  -0.000   0.004   0.000   0.000  -0.000  -0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000  -0.000
  0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000   4.201   0.003  -0.002   0.001   0.000  -1.942  -0.000   0.000
  0.000   0.000   0.044  -0.000   0.000   0.357   0.000  -0.000   0.003   4.020   0.001  -0.002   0.000  -0.000  -1.874  -0.000
 -0.030  -0.158  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.002   0.001   3.674  -0.000   0.001   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.001   0.357   0.001  -0.002  -0.000   4.017  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001  -0.001   4.311   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -1.942  -0.000   0.000  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000  -0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460875.57934460854.25496************   -31.06053   -12.14375   -48.30685
  Hartree494027.03458493978.68947************    -0.77500    -1.59330   -18.10509
  E(xc)   -4794.73486 -4794.60438 -4800.29533    -0.21613    -0.00739    -0.11862
  Local  ************************************    23.92963    11.35079    64.33493
  n-local   -96.49452   -95.52287  -133.65514     0.06386     0.81862    -1.05800
  augment  4735.19837  4735.22480  4719.71375    -0.43020     0.09885     0.17174
  Kinetic 12694.19802 12686.14053 12683.20712     9.64035     1.89885     2.33511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.7932963    -46.4693779    -21.1034862      1.1519831      0.4226774     -0.7467928
  in kB      -32.6016977    -33.0830216    -15.0242401      0.8201332      0.3009174     -0.5316654
  external PRESSURE =     -26.9029864 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.426E-01 -.112E-01 0.577E+04   0.389E-01 0.128E-01 -.576E+04   -.187E-02 -.515E-02 -.635E+01   0.101E-01 0.132E-01 0.104E-01
   0.610E+01 0.137E+03 -.576E+04   -.606E+01 -.136E+03 0.575E+04   -.706E-01 -.103E+01 0.586E+01   0.300E-01 0.170E-01 0.264E-02
   -.108E+00 -.106E+00 0.260E+04   0.890E-01 0.113E+00 -.260E+04   -.435E-02 0.311E-02 -.550E+00   0.441E-02 0.409E-02 -.139E-02
   -.304E+01 0.117E+02 -.247E+04   0.311E+01 -.118E+02 0.247E+04   -.792E-01 -.214E-01 0.794E+00   0.119E-01 0.989E-02 0.205E-02
   -.276E+01 -.633E+00 -.791E+03   0.282E+01 0.637E+00 0.791E+03   -.784E-01 -.225E-01 0.806E-02   0.360E-02 0.118E-02 -.766E-02
   -.176E+01 -.404E+01 0.904E+03   0.180E+01 0.409E+01 -.905E+03   -.460E-02 0.140E-01 -.123E-01   -.318E-03 0.563E-03 0.369E-02
   -.581E+02 0.854E+01 -.422E+04   0.581E+02 -.859E+01 0.422E+04   0.935E-01 0.466E-01 -.131E+01   0.301E-01 0.387E-02 -.128E-01
   -.955E-01 -.281E+00 0.429E+04   0.127E+00 0.300E+00 -.430E+04   -.283E-02 0.665E-02 0.121E+01   -.193E-01 -.212E-01 0.629E-02
   -.362E-01 0.453E-01 0.577E+04   0.520E-01 -.266E-01 -.576E+04   -.884E-02 0.584E-03 -.633E+01   0.714E-02 -.330E-01 0.127E-01
   0.293E+02 -.633E+02 -.570E+04   -.302E+02 0.632E+02 0.570E+04   0.874E+00 -.261E+00 0.452E+00   0.227E-01 0.268E-02 0.134E-03
   -.587E+00 -.240E+00 0.259E+04   0.576E+00 0.234E+00 -.259E+04   0.785E-02 0.167E-01 -.501E+00   0.608E-02 -.940E-02 0.120E-01
   -.440E+01 -.911E+01 -.250E+04   0.451E+01 0.922E+01 0.250E+04   -.157E+00 -.816E-01 0.263E+00   0.140E-01 -.287E-02 0.133E-01
   -.420E+01 -.318E+01 -.791E+03   0.415E+01 0.321E+01 0.791E+03   0.298E-01 -.515E-01 -.990E-01   0.631E-02 0.574E-02 0.198E-02
   -.301E+01 0.813E+00 0.902E+03   0.300E+01 -.800E+00 -.902E+03   0.321E-01 -.192E-01 0.143E-01   0.135E-02 -.208E-02 0.149E-01
   0.352E+02 -.378E+00 -.420E+04   -.351E+02 0.707E+00 0.420E+04   -.211E+00 -.338E+00 -.142E+01   0.112E-01 0.273E-01 0.622E-02
   -.199E+00 0.700E-01 0.429E+04   0.209E+00 -.548E-01 -.430E+04   -.404E-03 0.123E-02 0.123E+01   -.188E-01 -.126E-01 0.370E-01
   -.896E-01 -.537E-01 0.577E+04   0.594E-01 0.138E-01 -.576E+04   0.635E-02 0.617E-02 -.634E+01   0.947E-02 0.198E-01 0.141E-01
   0.584E+01 -.584E+02 -.577E+04   -.594E+01 0.584E+02 0.576E+04   0.243E-01 -.893E-01 0.750E+01   0.334E-01 -.152E-01 0.595E-02
   -.547E+00 0.348E+00 0.259E+04   0.535E+00 -.345E+00 -.259E+04   -.274E-03 -.817E-02 -.506E+00   0.547E-02 0.532E-02 0.200E-01
   -.342E+01 -.521E+00 -.248E+04   0.341E+01 0.430E+00 0.247E+04   -.125E-01 0.194E+00 0.872E+00   0.136E-01 -.740E-02 -.188E-02
   -.599E+00 0.303E+01 -.797E+03   0.585E+00 -.303E+01 0.797E+03   -.232E-02 0.449E-01 -.749E-01   0.369E-02 -.669E-02 0.166E-02
   -.156E+01 0.359E+01 0.906E+03   0.161E+01 -.362E+01 -.906E+03   -.511E-02 -.435E-01 -.273E-01   0.384E-03 0.140E-02 0.528E-02
   0.687E+01 -.190E+02 -.426E+04   -.656E+01 0.187E+02 0.426E+04   -.391E+00 0.343E+00 -.138E+01   0.143E-01 -.304E-01 0.678E-02
   -.967E-01 0.213E+00 0.429E+04   0.121E+00 -.246E+00 -.430E+04   -.223E-02 -.795E-03 0.123E+01   -.177E-01 0.337E-01 0.167E-01
   0.952E-01 0.354E-02 0.577E+04   -.855E-01 0.127E-01 -.576E+04   0.549E-02 -.709E-02 -.632E+01   -.280E-01 0.113E-01 0.125E-01
   -.210E+02 -.209E+02 -.574E+04   0.208E+02 0.199E+02 0.574E+04   0.116E+00 0.947E+00 0.656E+01   -.115E-01 0.185E-01 0.388E-02
   0.412E-01 -.180E+00 0.260E+04   -.325E-01 0.175E+00 -.259E+04   0.185E-01 0.218E-02 -.515E+00   -.947E-02 0.340E-02 0.108E-01
   -.801E-01 -.719E+01 -.246E+04   0.158E+00 0.740E+01 0.246E+04   0.205E-01 -.268E+00 0.767E+00   -.409E-02 0.892E-02 0.122E-01
   0.993E+00 -.672E+00 -.794E+03   -.100E+01 0.660E+00 0.794E+03   0.229E-01 0.449E-02 -.224E-01   0.338E-02 -.265E-03 0.382E-02
   0.224E+01 -.363E+01 0.905E+03   -.225E+01 0.364E+01 -.905E+03   -.169E-01 0.271E-01 -.382E-01   -.425E-02 -.161E-02 0.126E-01
   0.564E+02 0.114E+02 -.424E+04   -.565E+02 -.116E+02 0.424E+04   0.942E-02 0.161E+00 -.115E+01   0.140E-01 0.309E-03 0.187E-01
   0.216E+00 -.292E+00 0.429E+04   -.207E+00 0.315E+00 -.430E+04   0.160E-02 -.107E-01 0.123E+01   -.951E-02 -.210E-01 0.290E-01
   0.994E-01 0.484E-01 0.577E+04   -.888E-01 -.164E-01 -.576E+04   0.933E-02 -.422E-03 -.634E+01   -.268E-01 -.329E-01 0.156E-01
   -.390E+02 -.116E+02 -.552E+04   0.388E+02 0.115E+02 0.551E+04   -.231E+00 -.243E-01 0.206E+01   -.549E-02 0.116E-02 -.398E-02
   0.159E+00 -.601E+00 0.259E+04   -.158E+00 0.571E+00 -.259E+04   -.710E-02 0.737E-02 -.497E+00   -.106E-01 -.810E-02 0.257E-01
   0.427E+01 -.346E+01 -.250E+04   -.414E+01 0.337E+01 0.250E+04   -.151E-01 0.819E-01 -.142E+00   -.342E-02 0.335E-02 0.248E-01
   -.443E+00 -.600E+01 -.797E+03   0.493E+00 0.597E+01 0.797E+03   -.366E-01 0.331E-02 -.190E-01   0.123E-02 0.800E-02 0.119E-01
   0.355E+01 0.580E+00 0.902E+03   -.348E+01 -.583E+00 -.902E+03   -.272E-01 0.560E-03 -.200E-01   -.566E-02 0.222E-03 0.256E-01
   -.362E+02 -.212E+02 -.421E+04   0.363E+02 0.218E+02 0.422E+04   0.245E-01 -.566E+00 -.146E+01   0.204E-01 0.242E-01 0.243E-01
   0.331E+00 0.114E+00 0.429E+04   -.307E+00 -.936E-01 -.430E+04   -.604E-02 0.351E-02 0.124E+01   -.946E-02 -.123E-01 0.591E-01
   0.133E+00 -.440E-01 0.577E+04   -.954E-01 0.372E-02 -.576E+04   -.254E-02 0.203E-02 -.634E+01   -.272E-01 0.216E-01 0.167E-01
   0.498E+02 0.102E+02 -.574E+04   -.494E+02 -.925E+01 0.574E+04   -.996E-01 -.900E+00 0.611E+01   -.185E-01 -.247E-01 0.358E-02
   0.179E+00 0.707E+00 0.259E+04   -.155E+00 -.690E+00 -.259E+04   -.158E-02 -.665E-02 -.503E+00   -.941E-02 0.476E-02 0.330E-01
   0.117E+02 0.107E+02 -.246E+04   -.119E+02 -.107E+02 0.246E+04   0.299E+00 0.118E+00 0.683E+00   -.140E-02 -.118E-01 0.110E-01
   -.323E+01 0.498E+01 -.803E+03   0.323E+01 -.493E+01 0.803E+03   0.203E-01 -.187E-01 -.467E-02   0.545E-02 -.762E-02 0.130E-01
   0.252E+01 0.296E+01 0.904E+03   -.255E+01 -.297E+01 -.904E+03   -.108E-01 -.214E-01 -.395E-01   -.259E-02 0.129E-02 0.169E-01
   0.913E+01 0.160E+01 -.428E+04   -.893E+01 -.232E+01 0.428E+04   -.192E+00 0.735E+00 -.146E+01   0.257E-01 -.251E-01 0.287E-01
   0.251E+00 0.189E+00 0.429E+04   -.251E+00 -.221E+00 -.430E+04   0.757E-02 0.357E-02 0.120E+01   -.108E-01 0.332E-01 0.410E-01
   -.591E-01 -.362E-01 0.577E+04   0.465E-01 0.205E-01 -.576E+04   -.131E-02 0.227E-02 -.633E+01   0.179E-01 0.136E-01 0.135E-01
   0.174E+02 -.593E+02 -.578E+04   -.169E+02 0.580E+02 0.577E+04   -.196E+00 0.961E+00 0.611E+01   -.154E-01 0.333E-01 0.533E-03
   0.884E-01 -.173E+00 0.260E+04   -.973E-01 0.164E+00 -.260E+04   -.321E-02 -.102E-01 -.539E+00   0.505E-02 0.278E-02 0.155E-01
   0.411E+01 -.808E+01 -.246E+04   -.413E+01 0.815E+01 0.246E+04   -.420E-02 -.148E+00 0.861E+00   -.776E-02 0.967E-02 -.851E-02
   0.142E+01 0.192E+01 -.784E+03   -.142E+01 -.190E+01 0.784E+03   0.171E-01 -.221E-01 -.382E-01   -.681E-02 -.271E-02 0.238E-02
   -.520E+00 -.256E+01 0.905E+03   0.513E+00 0.260E+01 -.905E+03   0.702E-02 0.121E-02 -.623E-01   0.448E-02 -.233E-02 0.375E-02
   -.586E+01 -.262E+02 -.414E+04   0.592E+01 0.263E+02 0.414E+04   -.443E-01 -.120E+00 -.151E+01   -.429E-01 0.402E-02 -.789E-02
   -.940E-01 -.202E+00 0.429E+04   0.808E-01 0.232E+00 -.430E+04   -.860E-02 -.312E-02 0.123E+01   0.287E-01 -.198E-01 0.115E-01
   -.581E-01 0.520E-01 0.577E+04   0.368E-01 -.360E-01 -.576E+04   0.366E-03 0.825E-02 -.634E+01   0.197E-01 -.322E-01 0.144E-01
   -.213E+02 0.356E+01 -.574E+04   0.213E+02 -.366E+01 0.573E+04   0.577E-01 0.177E+00 0.696E+01   -.229E-01 -.478E-02 0.655E-02
   0.374E+00 -.158E+00 0.259E+04   -.382E+00 0.175E+00 -.259E+04   -.308E-02 0.503E-02 -.540E+00   0.459E-02 -.918E-02 0.272E-01
   0.121E+01 -.818E+00 -.246E+04   -.142E+01 0.709E+00 0.246E+04   0.126E+00 0.128E+00 0.734E+00   -.955E-02 0.832E-03 0.651E-02
   0.201E+01 -.820E+00 -.800E+03   -.201E+01 0.850E+00 0.800E+03   0.271E-01 -.497E-01 -.495E-01   -.750E-02 0.770E-02 0.127E-01
   -.731E+00 0.823E+00 0.906E+03   0.697E+00 -.845E+00 -.906E+03   -.233E-02 0.105E-01 -.352E-01   0.420E-02 -.497E-03 0.160E-01
   -.476E+01 0.313E+02 -.426E+04   0.429E+01 -.308E+02 0.427E+04   0.515E+00 -.469E+00 -.130E+01   -.330E-01 0.285E-01 0.258E-01
   -.138E+00 0.118E+00 0.429E+04   0.997E-01 -.959E-01 -.430E+04   0.967E-02 0.251E-02 0.122E+01   0.283E-01 -.139E-01 0.406E-01
   -.486E-01 -.224E-01 0.577E+04   0.358E-01 0.154E-01 -.576E+04   -.215E-02 -.683E-02 -.632E+01   0.178E-01 0.186E-01 0.168E-01
   -.524E+02 0.630E+02 -.578E+04   0.519E+02 -.619E+02 0.577E+04   0.276E+00 -.796E+00 0.572E+01   -.181E-01 -.274E-01 0.865E-03
   0.478E+00 0.396E+00 0.260E+04   -.482E+00 -.417E+00 -.260E+04   0.257E-02 0.681E-02 -.542E+00   0.381E-02 0.633E-02 0.365E-01
   -.868E+01 0.100E+02 -.246E+04   0.881E+01 -.101E+02 0.246E+04   -.194E+00 0.959E-01 0.801E+00   -.121E-01 -.109E-01 -.110E-01
   0.341E+01 -.689E+00 -.789E+03   -.343E+01 0.648E+00 0.789E+03   0.434E-01 0.885E-01 0.246E-01   -.866E-02 -.447E-02 0.155E-01
   -.170E+01 0.135E+01 0.904E+03   0.173E+01 -.137E+01 -.904E+03   0.120E-01 -.781E-02 -.594E-01   0.217E-02 0.273E-02 0.757E-02
   0.432E+01 0.933E+01 -.419E+04   -.456E+01 -.968E+01 0.420E+04   0.152E+00 0.215E+00 -.120E+01   -.393E-01 -.319E-01 0.164E-01
   -.157E+00 0.972E-01 0.429E+04   0.133E+00 -.135E+00 -.430E+04   -.109E-01 -.913E-03 0.121E+01   0.286E-01 0.338E-01 0.249E-01
   0.826E+01 -.911E+01 -.425E+03   -.834E+01 0.953E+01 0.427E+03   -.351E-01 -.314E+00 -.194E+01   0.103E-02 0.204E-04 -.238E-02
   -.284E+02 0.488E+02 -.381E+03   0.311E+02 -.535E+02 0.385E+03   -.277E+01 0.477E+01 -.422E+01   -.121E-04 0.962E-03 -.252E-02
   0.363E+02 -.459E+02 -.383E+03   -.406E+02 0.507E+02 0.387E+03   0.399E+01 -.467E+01 -.390E+01   0.397E-03 -.110E-03 -.228E-02
   0.380E+01 0.109E+02 -.196E+04   -.220E+01 -.104E+02 0.195E+04   -.962E+00 -.569E+00 0.144E+02   0.171E-02 -.104E-02 -.183E-01
 -----------------------------------------------------------------------------------------------
   -.929E+00 0.174E+01 0.535E+01   -.225E-11 -.220E-11 -.909E-12   0.942E+00 -.174E+01 -.618E+01   -.519E-03 0.147E-02 0.883E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.004464      0.009523      1.628908
      2.35864      2.54047     17.76648        -0.001442      0.423525      0.206538
      0.79509      0.79509      9.97546        -0.019479      0.014753     -0.001931
      2.38734      2.40192     14.72082         0.008193     -0.048878      0.128479
      0.80396      0.79505     13.14382        -0.015008     -0.016963      0.156077
      2.38528      2.38528     11.56565         0.034047      0.059474     -0.156596
      0.81371      0.78831     16.33013         0.160981     -0.005775     -0.050835
      2.38528      2.38528      8.38528         0.008859      0.004605     -1.642467
      0.79509      3.97546      6.79509         0.013898     -0.013839      1.624977
      2.32630      5.45008     17.90301        -0.008467     -0.328486      0.228488
      0.79509      3.97546      9.97546         0.002918      0.001462     -0.012141
      2.40048      5.56415     14.74277        -0.029630      0.025828      0.103179
      0.79451      3.98097     13.14880        -0.012692     -0.013130      0.073507
      2.38528      5.56565     11.56565         0.027386     -0.008741     -0.091186
      0.76571      3.98197     16.34747        -0.127197      0.018871     -0.157736
      2.38528      5.56565      8.38528        -0.009839      0.003708     -1.642635
      0.79509      7.15583      6.79509        -0.014501     -0.014061      1.627245
      2.38575      8.68705     17.76321        -0.043120     -0.132196      0.012566
      0.79509      7.15583      9.97546        -0.006462     -0.000909      0.018915
      2.39520      8.72022     14.71291        -0.016840      0.095504      0.032150
      0.80155      7.15026     13.14944        -0.012224      0.037119      0.085932
      2.38528      8.74602     11.56565         0.043379     -0.065941     -0.252215
      0.82716      7.14421     16.37500        -0.073776      0.003808     -0.092169
      2.38528      8.74602      8.38528         0.004274     -0.000428     -1.641969
      3.97546      0.79509      6.79509        -0.012951      0.020397      1.634750
      5.50870      2.25221     17.75830        -0.138443     -0.035380      0.124574
      3.97546      0.79509      9.97546         0.017501     -0.000249     -0.003545
      5.55399      2.39479     14.71955         0.094279     -0.052455     -0.000517
      3.97267      0.79232     13.14381         0.017660     -0.008169      0.195818
      5.56565      2.38528     11.56565        -0.029448      0.040099     -0.197789
      3.95425      0.77323     16.34355        -0.085915     -0.066899      0.026166
      5.56565      2.38528      8.38528         0.000318     -0.008838     -1.648625
      3.97546      3.97546      6.79509        -0.007040     -0.001418      1.619515
      5.63106      5.58692     17.93129        -0.394827     -0.145813      0.172164
      3.97546      3.97546      9.97546        -0.017085     -0.031058      0.003743
      5.57086      5.57072     14.74440         0.117220     -0.013232      0.012446
      3.97762      3.97919     13.15540         0.015142     -0.018589      0.042903
      5.56565      5.56565     11.56565         0.042114     -0.002301     -0.125734
      3.98987      3.97694     16.37567         0.139740      0.057221     -0.232859
      5.56565      5.56565      8.38528         0.007679      0.011616     -1.638075
      3.97546      7.15583      6.79509         0.007556     -0.016771      1.624936
      5.66694      8.81147     17.75139         0.258873      0.075879      0.183696
      3.97546      7.15583      9.97546         0.013279      0.015357      0.034735
      5.56043      8.74044     14.72395         0.065176      0.039076      0.045908
      3.97717      7.15021     13.15500         0.026960      0.025519      0.045224
      5.56565      8.74602     11.56565        -0.045938     -0.036365     -0.153428
      3.99993      7.13225     16.40916         0.038220     -0.002967     -0.141680
      5.56565      8.74602      8.38528        -0.003877      0.004062     -1.617656
      7.15583      0.79509      6.79509         0.003876      0.000018      1.628699
      8.79260      2.28031     17.77079         0.257539     -0.306127      0.107244
      7.15583      0.79509      9.97546        -0.007149     -0.016737     -0.049035
      8.74853      2.39366     14.70978        -0.030117     -0.073901      0.002146
      7.15291      0.79861     13.13811         0.013360     -0.000385      0.206180
      8.74602      2.38528     11.56565         0.003607      0.041356     -0.219527
      7.15278      0.82017     16.31047        -0.024266      0.026396     -0.203378
      8.74602      2.38528      8.38528         0.006769      0.007290     -1.653106
      7.15583      3.97546      6.79509        -0.001289     -0.008022      1.631836
      8.73506      5.60732     17.73969         0.064874      0.070318     -0.006278
      7.15583      3.97546      9.97546        -0.007112      0.013431      0.063034
      8.74882      5.57006     14.72190        -0.089872      0.019708     -0.023029
      7.15113      3.98221     13.15143         0.011456     -0.012127      0.112083
      8.74602      5.56565     11.56565        -0.032035     -0.012412     -0.204987
      7.14038      3.98797     16.37617         0.012554      0.034165      0.091053
      8.74602      5.56565      8.38528        -0.000901      0.010449     -1.632826
      7.15583      7.15583      6.79509         0.002675      0.004588      1.630712
      8.72003      8.88891     17.77109        -0.219244      0.228892      0.178137
      7.15583      7.15583      9.97546         0.001861     -0.007873     -0.051697
      8.76327      8.75072     14.71111        -0.068223      0.042079      0.099172
      7.15640      7.15234     13.14081         0.017944      0.043130      0.144122
      8.74602      8.74602     11.56565         0.041933     -0.021612     -0.148898
      7.19440      7.18403     16.33371        -0.120256     -0.171784      0.105101
      8.74602      8.74602      8.38528        -0.006833     -0.005042     -1.632935
      2.36893      5.77125     19.66645        -0.118683      0.103487     -0.158873
      5.71625      4.72911     20.50356        -0.068028      0.074959     -0.223507
      4.76021      6.08250     20.42913        -0.328838      0.135546      0.010714
      5.31157      5.43405     19.87207         0.640485     -0.117350      0.006091
 -----------------------------------------------------------------------------------
    total drift:                                0.012174      0.009853      0.059890


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.3180365931 eV

  energy  without entropy=     -906.3603472553  energy(sigma->0) =     -906.33214015
 
 d Force = 0.5399964E-01[ 0.463E-01, 0.617E-01]  d Energy = 0.5445032E-01-0.451E-03
 d Force =-0.3275055E+03[-0.328E+03,-0.327E+03]  d Ewald  =-0.3275054E+03-0.151E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.054450  1 .order   -0.054000   -0.061711   -0.046288
  (g-gl).g = 0.137E+00      g.g   = 0.163E+00  gl.gl    = 0.163E+00
 g(Force)  = 0.163E+00   g(Stress)= 0.000E+00 ortho     = 0.107E-01
 gamma     =   0.83896
 trial     =   0.35811
 opt step  =   1.06464  (harmonic =   1.43290) maximal distance =0.07634923
 next E    =  -906.367159   (d E  =  -0.10357)


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




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



 eigenvalue-minimisations  : 46928
 total energy-change (2. order) : 0.8076135E+00  (-0.5328259E+01)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8152792 magnetization 

  free energy =  -0.905510423143E+03  energy without entropy=  -0.905568948222E+03


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




----------------------------------------- Iteration   17(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49808
 total energy-change (2. order) :-0.1501933E+01  (-0.1081631E+01)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8317311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2906
  0.2906

  free energy =  -0.907012356474E+03  energy without entropy=  -0.906972594884E+03


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------



 eigenvalue-minimisations  : 57632
 total energy-change (2. order) : 0.5374276E+00  (-0.2733191E+00)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8050180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  0.7941  0.0803

  free energy =  -0.906474928862E+03  energy without entropy=  -0.906546913035E+03


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




----------------------------------------- Iteration   17(   4)  ---------------------------------------



 eigenvalue-minimisations  : 61300
 total energy-change (2. order) : 0.5937437E-01  (-0.4175139E-01)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8460896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4501
  0.8252  0.0810  0.4441

  free energy =  -0.906415554495E+03  energy without entropy=  -0.906464112014E+03


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




----------------------------------------- Iteration   17(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59296
 total energy-change (2. order) : 0.3759295E-01  (-0.1319889E-01)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8212355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  1.2238  1.1207  0.0808  0.2439

  free energy =  -0.906377961541E+03  energy without entropy=  -0.906431226609E+03


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




----------------------------------------- Iteration   17(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57984
 total energy-change (2. order) :-0.4173163E-02  (-0.6834578E-02)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8276053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  1.7587  1.0117  0.0808  0.3766  0.2335

  free energy =  -0.906382134703E+03  energy without entropy=  -0.906431067572E+03


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




----------------------------------------- Iteration   17(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57536
 total energy-change (2. order) : 0.7523917E-02  (-0.2898681E-02)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8239443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  1.8225  0.9923  0.0808  0.2320  0.5188  0.4196

  free energy =  -0.906374610787E+03  energy without entropy=  -0.906424476427E+03


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




----------------------------------------- Iteration   17(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56664
 total energy-change (2. order) :-0.7673312E-05  (-0.4424407E-03)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8251069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  1.8985  0.9872  0.9872  0.6133  0.0808  0.2309  0.3309

  free energy =  -0.906374618460E+03  energy without entropy=  -0.906425071879E+03


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




----------------------------------------- Iteration   17(   9)  ---------------------------------------



 eigenvalue-minimisations  : 57160
 total energy-change (2. order) :-0.1840034E-04  (-0.1585198E-03)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8252581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1495  1.1589  1.1589  0.7703  0.0808  0.2315  0.3653  0.3516

  free energy =  -0.906374636860E+03  energy without entropy=  -0.906425536163E+03


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




----------------------------------------- Iteration   17(  10)  ---------------------------------------



 eigenvalue-minimisations  : 58208
 total energy-change (2. order) :-0.2055633E-05  (-0.1095834E-03)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.3859  1.2154  1.2154  0.8355  0.0808  0.5028  0.2314  0.3633  0.2982

  free energy =  -0.906374638916E+03  energy without entropy=  -0.906425660258E+03


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




----------------------------------------- Iteration   17(  11)  ---------------------------------------



 eigenvalue-minimisations  : 57992
 total energy-change (2. order) : 0.1006812E-03  (-0.6313044E-04)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.5011  1.2402  1.2402  0.8744  0.7196  0.0808  0.3891  0.3329  0.2313  0.2643

  free energy =  -0.906374538235E+03  energy without entropy=  -0.906425238102E+03


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




----------------------------------------- Iteration   17(  12)  ---------------------------------------



 eigenvalue-minimisations  : 55232
 total energy-change (2. order) : 0.1239331E-04  (-0.1538056E-04)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8254711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.5553  1.2821  1.2821  0.9418  0.8190  0.0808  0.4547  0.2314  0.3773  0.3283
  0.2643

  free energy =  -0.906374525841E+03  energy without entropy=  -0.906425014171E+03


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




----------------------------------------- Iteration   17(  13)  ---------------------------------------



 eigenvalue-minimisations  : 39248
 total energy-change (2. order) :-0.1128842E-04  (-0.3044161E-05)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8254540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.6160  1.3009  1.3009  1.3080  0.7818  0.0808  0.5078  0.4080  0.4080  0.2314
  0.3311  0.2602

  free energy =  -0.906374537130E+03  energy without entropy=  -0.906425032348E+03


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




----------------------------------------- Iteration   17(  14)  ---------------------------------------



 eigenvalue-minimisations  : 29744
 total energy-change (2. order) :-0.1914945E-04  (-0.7558802E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8254509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8375
  2.6938  1.8992  1.1908  1.1908  0.7748  0.7748  0.7054  0.0808  0.4030  0.2314
  0.3532  0.3289  0.2608

  free energy =  -0.906374556279E+03  energy without entropy=  -0.906425030381E+03


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




----------------------------------------- Iteration   17(  15)  ---------------------------------------



 eigenvalue-minimisations  : 31976
 total energy-change (2. order) :-0.2010723E-04  (-0.4326542E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8254687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  2.6680  2.0883  1.2094  1.2094  0.8570  0.8570  0.7981  0.0808  0.5009  0.2314
  0.3958  0.3504  0.3257  0.2607

  free energy =  -0.906374576386E+03  energy without entropy=  -0.906425060000E+03


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




----------------------------------------- Iteration   17(  16)  ---------------------------------------



 eigenvalue-minimisations  : 26552
 total energy-change (2. order) :-0.1111490E-04  (-0.2354574E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8254946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8494
  2.7089  2.2649  1.2834  1.2834  0.8980  0.8980  0.8484  0.0808  0.5690  0.2314
  0.3985  0.2607  0.3631  0.3262  0.3262

  free energy =  -0.906374587501E+03  energy without entropy=  -0.906425064020E+03


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




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



 eigenvalue-minimisations  : 28928
 total energy-change (2. order) :-0.1033215E-04  (-0.1623703E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8490
  2.8098  2.4065  1.3227  1.3227  0.9599  0.9599  0.7894  0.0808  0.6100  0.4663
  0.3936  0.2314  0.3499  0.3299  0.2607  0.2906

  free energy =  -0.906374597833E+03  energy without entropy=  -0.906425071193E+03


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




----------------------------------------- Iteration   17(  18)  ---------------------------------------



 eigenvalue-minimisations  : 27256
 total energy-change (2. order) :-0.1057994E-04  (-0.1113739E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8707
  2.8964  2.5593  1.3496  1.3496  1.0459  1.0459  0.7785  0.7785  0.0808  0.6247
  0.4324  0.4029  0.2314  0.3504  0.3264  0.2607  0.2877

  free energy =  -0.906374608413E+03  energy without entropy=  -0.906425085504E+03


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




----------------------------------------- Iteration   17(  19)  ---------------------------------------



 eigenvalue-minimisations  : 31312
 total energy-change (2. order) :-0.1111286E-04  (-0.1480974E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9045
  3.1134  2.6888  1.7014  1.2120  1.2120  1.2325  0.8620  0.7790  0.0808  0.6737
  0.2314  0.4519  0.4340  0.3869  0.3501  0.3275  0.2607  0.2827

  free energy =  -0.906374619526E+03  energy without entropy=  -0.906425094795E+03


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




----------------------------------------- Iteration   17(  20)  ---------------------------------------



 eigenvalue-minimisations  : 29512
 total energy-change (2. order) :-0.9906624E-05  (-0.1205013E-06)
 number of electron    1015.9998913 magnetization 
 augmentation part      306.8255146 magnetization 

  free energy =  -0.906374629433E+03  energy without entropy=  -0.906425102674E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1251       2 -68.0850       3 -68.1966       4 -68.2267       5 -68.1488
       6 -68.1643       7 -68.0673       8 -68.0865       9 -68.1283      10 -68.0106
      11 -68.2000      12 -68.2088      13 -68.1435      14 -68.1562      15 -68.0193
      16 -68.0895      17 -68.1264      18 -68.0702      19 -68.1972      20 -68.2081
      21 -68.1443      22 -68.1603      23 -68.0550      24 -68.0861      25 -68.1244
      26 -67.9935      27 -68.1962      28 -68.2094      29 -68.1382      30 -68.1588
      31 -68.0602      32 -68.0883      33 -68.1305      34 -68.2354      35 -68.2026
      36 -68.1812      37 -68.1564      38 -68.1527      39 -68.0326      40 -68.0905
      41 -68.1261      42 -68.0244      43 -68.1988      44 -68.2238      45 -68.1526
      46 -68.1559      47 -68.0833      48 -68.0915      49 -68.1335      50 -68.0304
      51 -68.1985      52 -68.2071      53 -68.1559      54 -68.1603      55 -68.0027
      56 -68.0863      57 -68.1233      58 -67.9950      59 -68.1893      60 -68.1967
      61 -68.1440      62 -68.1536      63 -68.0430      64 -68.0883      65 -68.1289
      66 -68.0706      67 -68.2001      68 -68.2231      69 -68.1572      70 -68.1582
      71 -68.0398      72 -68.0904      73 -31.4072      74 -36.0770      75 -35.8504
      76 -65.5591
 
 
 
 E-fermi :   3.8589     XC(G=0):  -8.0042     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2330      2.00000
      2     -70.2026      2.00000
      3     -70.1907      2.00000
      4     -70.1849      2.00000
      5     -70.1819      2.00000
      6     -70.1810      2.00000
      7     -70.1764      2.00000
      8     -70.1715      2.00000
      9     -70.1702      2.00000
     10     -70.1679      2.00000
     11     -70.1655      2.00000
     12     -70.1628      2.00000
     13     -70.1618      2.00000
     14     -70.1555      2.00000
     15     -70.1508      2.00000
     16     -70.1498      2.00000
     17     -70.1487      2.00000
     18     -70.1459      2.00000
     19     -70.1414      2.00000
     20     -70.1275      2.00000
     21     -70.1190      2.00000
     22     -70.1151      2.00000
     23     -70.1136      2.00000
     24     -70.1124      2.00000
     25     -70.1110      2.00000
     26     -70.1079      2.00000
     27     -70.1066      2.00000
     28     -70.1043      2.00000
     29     -70.0905      2.00000
     30     -70.0867      2.00000
     31     -70.0840      2.00000
     32     -70.0813      2.00000
     33     -70.0795      2.00000
     34     -70.0758      2.00000
     35     -70.0738      2.00000
     36     -70.0732      2.00000
     37     -70.0723      2.00000
     38     -70.0706      2.00000
     39     -70.0701      2.00000
     40     -70.0684      2.00000
     41     -70.0662      2.00000
     42     -70.0642      2.00000
     43     -70.0573      2.00000
     44     -70.0568      2.00000
     45     -70.0548      2.00000
     46     -70.0544      2.00000
     47     -70.0524      2.00000
     48     -70.0467      2.00000
     49     -70.0334      2.00000
     50     -70.0292      2.00000
     51     -70.0245      2.00000
     52     -70.0236      2.00000
     53     -70.0225      2.00000
     54     -70.0218      2.00000
     55     -70.0209      2.00000
     56     -70.0170      2.00000
     57     -70.0160      2.00000
     58     -70.0147      2.00000
     59     -70.0139      2.00000
     60     -70.0127      2.00000
     61     -69.9993      2.00000
     62     -69.9908      2.00000
     63     -69.9853      2.00000
     64     -69.9807      2.00000
     65     -69.9718      2.00000
     66     -69.9653      2.00000
     67     -69.9602      2.00000
     68     -69.9445      2.00000
     69     -69.9301      2.00000
     70     -69.9260      2.00000
     71     -69.9056      2.00000
     72     -69.8892      2.00000
     73     -34.9816      2.00000
     74     -34.9729      2.00000
     75     -34.9671      2.00000
     76     -34.9517      2.00000
     77     -34.9364      2.00000
     78     -34.9331      2.00000
     79     -34.9306      2.00000
     80     -34.9284      2.00000
     81     -34.9255      2.00000
     82     -34.9229      2.00000
     83     -34.9207      2.00000
     84     -34.9171      2.00000
     85     -34.8686      2.00000
     86     -34.8605      2.00000
     87     -34.8546      2.00000
     88     -34.8495      2.00000
     89     -34.8273      2.00000
     90     -34.8190      2.00000
     91     -34.8152      2.00000
     92     -34.8078      2.00000
     93     -34.8017      2.00000
     94     -34.8007      2.00000
     95     -34.7968      2.00000
     96     -34.7904      2.00000
     97     -34.7871      2.00000
     98     -34.7832      2.00000
     99     -34.7810      2.00000
    100     -34.7785      2.00000
    101     -34.7775      2.00000
    102     -34.7763      2.00000
    103     -34.7727      2.00000
    104     -34.7723      2.00000
    105     -34.7629      2.00000
    106     -34.7547      2.00000
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    109     -34.7396      2.00000
    110     -34.7381      2.00000
    111     -34.7332      2.00000
    112     -34.7288      2.00000
    113     -34.6936      2.00000
    114     -34.6867      2.00000
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    116     -34.6767      2.00000
    117     -34.6655      2.00000
    118     -34.6585      2.00000
    119     -34.6540      2.00000
    120     -34.6535      2.00000
    121     -34.6489      2.00000
    122     -34.6472      2.00000
    123     -34.6438      2.00000
    124     -34.6416      2.00000
    125     -34.6363      2.00000
    126     -34.6309      2.00000
    127     -34.6220      2.00000
    128     -34.6117      2.00000
    129     -34.5739      2.00000
    130     -34.5673      2.00000
    131     -34.5598      2.00000
    132     -34.5543      2.00000
    133     -34.5490      2.00000
    134     -34.5435      2.00000
    135     -34.5398      2.00000
    136     -34.5289      2.00000
    137     -34.5202      2.00000
    138     -34.5144      2.00000
    139     -34.5016      2.00000
    140     -34.4944      2.00000
    141     -34.4602      2.00000
    142     -34.4527      2.00000
    143     -34.4511      2.00000
    144     -34.4487      2.00000
    145     -34.4462      2.00000
    146     -34.4444      2.00000
    147     -34.4437      2.00000
    148     -34.4431      2.00000
    149     -34.4407      2.00000
    150     -34.4397      2.00000
    151     -34.4375      2.00000
    152     -34.4368      2.00000
    153     -34.4329      2.00000
    154     -34.4264      2.00000
    155     -34.4244      2.00000
    156     -34.4202      2.00000
    157     -34.4152      2.00000
    158     -34.4069      2.00000
    159     -34.4053      2.00000
    160     -34.4013      2.00000
    161     -34.3989      2.00000
    162     -34.3964      2.00000
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    167     -34.3662      2.00000
    168     -34.3136      2.00000
    169     -34.3089      2.00000
    170     -34.3071      2.00000
    171     -34.3057      2.00000
    172     -34.3030      2.00000
    173     -34.3007      2.00000
    174     -34.2917      2.00000
    175     -34.2774      2.00000
    176     -34.2738      2.00000
    177     -34.2692      2.00000
    178     -34.2672      2.00000
    179     -34.2579      2.00000
    180     -34.2560      2.00000
    181     -34.2487      2.00000
    182     -34.2444      2.00000
    183     -34.2418      2.00000
    184     -34.2411      2.00000
    185     -34.2286      2.00000
    186     -34.2251      2.00000
    187     -34.2207      2.00000
    188     -34.2203      2.00000
    189     -34.2150      2.00000
    190     -34.2097      2.00000
    191     -34.2077      2.00000
    192     -34.2020      2.00000
    193     -34.1991      2.00000
    194     -34.1935      2.00000
    195     -34.1871      2.00000
    196     -34.1839      2.00000
    197     -34.1823      2.00000
    198     -34.1418      2.00000
    199     -34.1402      2.00000
    200     -34.1383      2.00000
    201     -34.1340      2.00000
    202     -34.1302      2.00000
    203     -34.1276      2.00000
    204     -34.1246      2.00000
    205     -34.1227      2.00000
    206     -34.1216      2.00000
    207     -34.1112      2.00000
    208     -34.1020      2.00000
    209     -34.0991      2.00000
    210     -34.0958      2.00000
    211     -34.0909      2.00000
    212     -34.0858      2.00000
    213     -34.0660      2.00000
    214     -34.0605      2.00000
    215     -34.0589      2.00000
    216     -34.0574      2.00000
    217     -34.0533      2.00000
    218     -34.0472      2.00000
    219     -34.0402      2.00000
    220     -34.0365      2.00000
    221     -34.0308      2.00000
    222     -34.0268      2.00000
    223     -34.0234      2.00000
    224     -34.0197      2.00000
    225     -34.0162      2.00000
    226     -34.0115      2.00000
    227     -34.0025      2.00000
    228     -34.0012      2.00000
    229     -33.9995      2.00000
    230     -33.9979      2.00000
    231     -33.9948      2.00000
    232     -33.9927      2.00000
    233     -33.9867      2.00000
    234     -33.9817      2.00000
    235     -33.9790      2.00000
    236     -33.9785      2.00000
    237     -33.9785      2.00000
    238     -33.9781      2.00000
    239     -33.9774      2.00000
    240     -33.9757      2.00000
    241     -33.9740      2.00000
    242     -33.9729      2.00000
    243     -33.9711      2.00000
    244     -33.9670      2.00000
    245     -33.9630      2.00000
    246     -33.9502      2.00000
    247     -33.9329      2.00000
    248     -33.9319      2.00000
    249     -33.9317      2.00000
    250     -33.9313      2.00000
    251     -33.9306      2.00000
    252     -33.9245      2.00000
    253     -33.9235      2.00000
    254     -33.9165      2.00000
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 k-point    10 :      -0.4000    0.2000    0.0000
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     31     -70.0919      2.00000
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 k-point    36 :      -0.4000    0.4000    0.3333
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    557       5.4814     -0.00000
    558       5.4905     -0.00000
    559       5.4985     -0.00000
    560       5.5186     -0.00000
    561       5.5427     -0.00000
    562       5.5620     -0.00000
    563       5.5767     -0.00000
    564       5.6177     -0.00000
    565       5.6290     -0.00000
    566       5.6521     -0.00000
    567       5.6655     -0.00000
    568       5.6676     -0.00000
    569       5.6822     -0.00000
    570       5.7094     -0.00000
    571       5.7143     -0.00000
    572       5.7460     -0.00000
    573       5.7636     -0.00000
    574       5.7771     -0.00000
    575       5.8010     -0.00000
    576       5.8117     -0.00000
    577       5.8235     -0.00000
    578       5.8465     -0.00000
    579       5.8644     -0.00000
    580       5.8886     -0.00000
    581       5.9202     -0.00000
    582       5.9641     -0.00000
    583       5.9928     -0.00000
    584       6.0560     -0.00000
    585       6.0955     -0.00000
    586       6.1074     -0.00000
    587       6.1133     -0.00000
    588       6.1350     -0.00000
    589       6.1561     -0.00000
    590       6.1781     -0.00000
    591       6.2034     -0.00000
    592       6.2287     -0.00000
    593       6.2519     -0.00000
    594       6.2716     -0.00000
    595       6.2845     -0.00000
    596       6.2966     -0.00000
    597       6.3077     -0.00000
    598       6.3208     -0.00000
    599       6.3344     -0.00000
    600       6.3650     -0.00000
    601       6.3798     -0.00000
    602       6.4026     -0.00000
    603       6.4167     -0.00000
    604       6.4223     -0.00000
    605       6.4525     -0.00000
    606       6.4918     -0.00000
    607       6.5175     -0.00000
    608       6.5772     -0.00000
    609       6.5877     -0.00000
    610       6.5972     -0.00000
    611       6.6087     -0.00000
    612       6.6301     -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
-28.637  13.159   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.159   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.311   0.000   0.000   9.137  -0.000  -0.000
  0.063   0.007   0.000 -28.423   0.001  -0.000   9.208  -0.000
  0.000  -0.000   0.000   0.001 -28.312  -0.000  -0.000   9.137
 -0.000  -0.000   9.137  -0.000  -0.000   5.413   0.000   0.000
 -0.026  -0.020  -0.000   9.208  -0.000   0.000   5.395   0.000
 -0.000   0.000  -0.000  -0.000   9.137   0.000   0.000   5.412
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000  -0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020  -0.000   0.000   0.123   0.000   0.001   0.000  -0.158   0.000   0.000  -0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.045   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004   0.000   0.000  -0.000  -0.000  -0.015
  0.000  -0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000  -0.000   0.044   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.000   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   4.203   0.003  -0.003   0.001   0.000  -1.943  -0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.003   4.020   0.000  -0.003   0.001  -0.000  -1.875  -0.000
 -0.031  -0.158  -0.000   0.004  -0.000   0.000   0.288   0.000  -0.003   0.000   3.673  -0.001   0.001   0.000  -0.000  -1.845
  0.000   0.000   0.000   0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003  -0.001   4.017  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   4.311   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.943  -0.000   0.000  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.045  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.875  -0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015   0.000  -0.000  -0.166  -0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000  -0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461508.88432461490.84252************   -25.44991    -1.18507   -40.02904
  Hartree494656.22041494607.62166************     4.04680     5.82166   -14.57561
  E(xc)   -4794.99004 -4794.86145 -4800.52616    -0.21569     0.01926    -0.10001
  Local  ************************************    13.20004    -6.90430    53.71130
  n-local   -95.46453   -93.84381  -131.96777    -0.04855     1.31516    -0.97178
  augment  4735.08139  4735.21234  4719.65609    -0.37028    -0.03574     0.10069
  Kinetic 12693.76730 12686.71689 12684.60782     9.93329     1.05430     1.43258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -44.8065336    -45.3361729    -17.8771714      1.0957074      0.0852732     -0.4318624
  in kB      -31.8991901    -32.2762570    -12.7273244      0.7800688      0.0607087     -0.3074565
  external PRESSURE =     -25.6342572 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.590E-01 0.738E-02 0.578E+04   0.621E-01 0.136E-01 -.577E+04   -.265E-02 -.583E-02 -.635E+01   0.415E-03 -.225E-03 -.391E-03
   0.460E+01 0.163E+03 -.575E+04   -.463E+01 -.161E+03 0.575E+04   0.379E-02 -.150E+01 0.556E+01   -.101E-02 0.234E-02 -.471E-03
   -.201E+00 -.147E+00 0.260E+04   0.171E+00 0.160E+00 -.260E+04   0.598E-03 0.437E-02 -.555E+00   0.247E-03 -.768E-04 -.915E-03
   -.513E+01 0.900E+01 -.248E+04   0.523E+01 -.903E+01 0.248E+04   -.881E-01 0.322E-01 0.794E+00   -.341E-03 0.432E-03 -.137E-02
   -.311E+01 -.102E+01 -.792E+03   0.317E+01 0.102E+01 0.792E+03   -.885E-01 -.108E-01 0.125E-01   -.177E-03 -.179E-03 -.585E-03
   -.276E+01 -.465E+01 0.906E+03   0.280E+01 0.471E+01 -.906E+03   -.190E-03 0.896E-02 -.552E-02   0.158E-04 0.333E-03 -.717E-03
   -.723E+02 0.133E+02 -.422E+04   0.724E+02 -.134E+02 0.422E+04   0.377E-01 0.547E-01 -.122E+01   -.151E-02 -.155E-02 -.324E-03
   -.225E+00 -.314E+00 0.430E+04   0.234E+00 0.310E+00 -.430E+04   -.840E-03 0.694E-02 0.121E+01   0.305E-03 0.508E-03 -.108E-02
   -.493E-01 0.986E-02 0.578E+04   0.840E-01 -.337E-01 -.577E+04   -.108E-01 0.352E-02 -.633E+01   0.493E-03 0.693E-03 -.569E-03
   0.281E+02 -.883E+02 -.569E+04   -.291E+02 0.880E+02 0.569E+04   0.970E+00 -.799E-01 0.266E+00   -.143E-02 0.473E-03 0.736E-03
   -.877E+00 -.169E+00 0.260E+04   0.872E+00 0.152E+00 -.260E+04   0.981E-02 0.216E-01 -.504E+00   0.499E-03 0.239E-03 -.107E-02
   -.718E+01 -.108E+02 -.252E+04   0.730E+01 0.109E+02 0.252E+04   -.147E+00 -.107E+00 0.312E+00   -.330E-03 0.410E-03 -.574E-03
   -.720E+01 -.363E+01 -.793E+03   0.715E+01 0.366E+01 0.793E+03   0.308E-01 -.589E-01 -.915E-01   0.263E-03 0.588E-03 -.371E-03
   -.385E+01 0.114E+01 0.904E+03   0.385E+01 -.114E+01 -.904E+03   0.368E-01 -.166E-01 0.302E-01   0.169E-03 0.295E-05 -.457E-03
   0.316E+02 -.893E+01 -.419E+04   -.315E+02 0.936E+01 0.419E+04   -.970E-01 -.300E+00 -.135E+01   -.893E-03 0.202E-02 -.538E-03
   -.307E+00 0.772E-01 0.430E+04   0.297E+00 -.810E-01 -.430E+04   0.733E-03 0.450E-02 0.123E+01   0.398E-03 0.202E-03 -.163E-02
   -.107E+00 -.385E-01 0.578E+04   0.826E-01 0.201E-01 -.577E+04   0.735E-02 0.428E-02 -.634E+01   0.484E-03 -.471E-03 -.725E-03
   0.516E+01 -.572E+02 -.577E+04   -.527E+01 0.571E+02 0.576E+04   0.696E-02 -.480E-01 0.763E+01   -.110E-02 -.235E-02 -.789E-03
   -.640E+00 0.325E+00 0.260E+04   0.632E+00 -.313E+00 -.260E+04   0.184E-02 -.120E-01 -.506E+00   0.402E-03 -.160E-03 -.114E-02
   -.488E+01 0.482E+01 -.248E+04   0.487E+01 -.496E+01 0.248E+04   -.140E-01 0.192E+00 0.939E+00   -.377E-03 -.733E-03 -.726E-03
   -.610E+00 0.342E+01 -.801E+03   0.584E+00 -.340E+01 0.802E+03   -.150E-01 0.451E-01 -.750E-01   0.514E-04 -.439E-03 -.198E-04
   -.237E+01 0.403E+01 0.908E+03   0.242E+01 -.406E+01 -.909E+03   -.246E-02 -.479E-01 -.386E-01   0.454E-04 -.327E-03 -.740E-03
   -.374E+01 -.159E+02 -.427E+04   0.415E+01 0.156E+02 0.427E+04   -.310E+00 0.297E+00 -.129E+01   -.144E-02 -.517E-03 0.837E-03
   -.201E+00 0.228E+00 0.430E+04   0.208E+00 -.230E+00 -.430E+04   -.181E-02 0.106E-02 0.123E+01   0.375E-03 -.711E-03 -.130E-02
   0.547E-01 0.199E-01 0.578E+04   -.767E-01 0.178E-01 -.577E+04   0.679E-02 -.838E-02 -.633E+01   -.840E-04 -.296E-03 -.492E-03
   -.268E+02 -.364E+02 -.575E+04   0.264E+02 0.355E+02 0.574E+04   0.194E+00 0.104E+01 0.648E+01   0.435E-03 -.791E-03 -.654E-03
   -.116E+00 -.305E+00 0.260E+04   0.128E+00 0.302E+00 -.260E+04   0.137E-01 0.233E-02 -.513E+00   -.171E-03 -.120E-03 -.110E-02
   0.116E+01 -.101E+02 -.247E+04   -.110E+01 0.104E+02 0.246E+04   0.303E-01 -.289E+00 0.806E+00   0.234E-03 0.170E-03 -.147E-02
   0.378E+00 -.176E+01 -.798E+03   -.360E+00 0.175E+01 0.798E+03   0.316E-01 0.158E-01 -.300E-01   0.750E-04 -.254E-03 -.796E-03
   0.350E+01 -.341E+01 0.907E+03   -.351E+01 0.342E+01 -.907E+03   -.198E-01 0.284E-01 -.396E-01   -.243E-03 0.813E-04 -.641E-03
   0.681E+02 0.142E+02 -.425E+04   -.683E+02 -.145E+02 0.425E+04   0.480E-01 0.219E+00 -.113E+01   0.200E-03 -.138E-02 -.100E-02
   0.306E+00 -.281E+00 0.430E+04   -.309E+00 0.284E+00 -.430E+04   0.248E-02 -.135E-01 0.122E+01   -.563E-03 0.386E-03 -.118E-02
   0.604E-01 0.289E-01 0.578E+04   -.889E-01 -.276E-01 -.577E+04   0.137E-01 -.224E-02 -.633E+01   -.184E-03 0.741E-03 -.621E-03
   -.406E+02 -.186E+02 -.552E+04   0.405E+02 0.185E+02 0.552E+04   -.307E+00 0.539E-01 0.209E+01   0.580E-03 0.902E-03 0.298E-03
   0.196E+00 -.483E+00 0.260E+04   -.199E+00 0.445E+00 -.260E+04   -.145E-01 0.141E-01 -.499E+00   -.338E-03 0.361E-03 -.119E-02
   0.940E+01 -.541E+01 -.251E+04   -.926E+01 0.530E+01 0.251E+04   -.648E-01 0.967E-01 -.138E+00   0.201E-03 0.649E-03 -.604E-03
   0.667E+00 -.728E+01 -.802E+03   -.604E+00 0.725E+01 0.802E+03   -.283E-01 -.598E-02 -.153E-01   -.334E-03 0.668E-03 -.679E-03
   0.457E+01 0.466E+00 0.904E+03   -.450E+01 -.477E+00 -.904E+03   -.236E-01 0.830E-02 -.125E-01   -.418E-03 0.231E-03 -.379E-03
   -.333E+02 -.328E+02 -.420E+04   0.334E+02 0.335E+02 0.420E+04   -.956E-01 -.504E+00 -.140E+01   -.597E-04 0.188E-02 -.148E-02
   0.420E+00 0.111E+00 0.430E+04   -.406E+00 -.102E+00 -.430E+04   -.695E-02 0.398E-02 0.123E+01   -.664E-03 0.309E-03 -.172E-02
   0.995E-01 -.383E-01 0.578E+04   -.909E-01 0.986E-02 -.577E+04   -.227E-02 0.429E-02 -.634E+01   -.107E-03 -.444E-03 -.763E-03
   0.665E+02 0.305E+02 -.575E+04   -.661E+02 -.295E+02 0.574E+04   -.234E+00 -.106E+01 0.595E+01   0.231E-02 -.138E-02 -.116E-03
   0.120E+00 0.704E+00 0.260E+04   -.956E-01 -.672E+00 -.260E+04   -.548E-02 -.175E-01 -.502E+00   -.197E-03 -.242E-03 -.128E-02
   0.140E+02 0.163E+02 -.247E+04   -.143E+02 -.164E+02 0.247E+04   0.362E+00 0.944E-01 0.704E+00   0.509E-03 -.736E-03 -.648E-03
   -.397E+01 0.652E+01 -.809E+03   0.398E+01 -.647E+01 0.809E+03   0.374E-01 -.634E-02 0.180E-01   0.279E-05 -.503E-03 -.457E-03
   0.292E+01 0.272E+01 0.905E+03   -.296E+01 -.273E+01 -.905E+03   -.736E-02 -.275E-01 -.355E-01   -.539E-04 -.330E-03 -.492E-03
   0.153E+02 0.115E+02 -.429E+04   -.151E+02 -.124E+02 0.429E+04   -.312E+00 0.628E+00 -.135E+01   0.227E-03 -.306E-03 -.267E-03
   0.301E+00 0.179E+00 0.430E+04   -.313E+00 -.181E+00 -.430E+04   0.111E-01 0.389E-02 0.119E+01   -.530E-03 -.693E-03 -.134E-02
   -.387E-02 -.175E-01 0.578E+04   0.144E-01 0.166E-01 -.577E+04   -.319E-02 0.253E-02 -.632E+01   -.332E-03 -.295E-03 -.595E-03
   0.255E+02 -.833E+02 -.578E+04   -.249E+02 0.818E+02 0.577E+04   -.296E+00 0.124E+01 0.592E+01   0.330E-03 -.131E-02 -.779E-03
   0.356E+00 -.806E-01 0.260E+04   -.362E+00 0.719E-01 -.260E+04   -.147E-02 -.129E-01 -.552E+00   -.798E-04 -.218E-03 -.803E-03
   0.533E+01 -.102E+02 -.246E+04   -.536E+01 0.103E+02 0.246E+04   -.581E-02 -.184E+00 0.917E+00   0.147E-03 0.140E-03 -.837E-03
   0.238E+01 0.394E+01 -.783E+03   -.240E+01 -.392E+01 0.783E+03   0.179E-01 -.307E-01 -.295E-01   0.116E-03 -.442E-03 -.303E-03
   -.844E+00 -.253E+01 0.908E+03   0.852E+00 0.257E+01 -.908E+03   0.250E-02 -.835E-03 -.700E-01   0.223E-03 -.508E-04 -.493E-03
   -.469E+01 -.346E+02 -.412E+04   0.470E+01 0.349E+02 0.413E+04   -.111E-01 -.171E+00 -.146E+01   0.113E-02 -.201E-02 -.267E-03
   -.537E-01 -.190E+00 0.430E+04   0.754E-01 0.202E+00 -.430E+04   -.122E-01 -.572E-02 0.122E+01   0.258E-03 0.360E-03 -.904E-03
   -.482E-02 0.236E-01 0.578E+04   0.491E-02 -.467E-01 -.577E+04   -.588E-03 0.109E-01 -.634E+01   -.309E-03 0.676E-03 -.839E-03
   -.220E+02 0.544E+01 -.574E+04   0.221E+02 -.564E+01 0.573E+04   0.118E-01 0.189E+00 0.695E+01   0.394E-04 0.207E-02 -.347E-03
   0.627E+00 -.589E-01 0.260E+04   -.634E+00 0.610E-01 -.260E+04   -.419E-02 0.112E-01 -.545E+00   -.160E-03 0.219E-03 -.106E-02
   0.409E-01 -.246E+01 -.247E+04   -.282E+00 0.232E+01 0.247E+04   0.136E+00 0.148E+00 0.750E+00   0.266E-03 0.662E-03 0.286E-03
   0.305E+01 -.498E+00 -.802E+03   -.307E+01 0.507E+00 0.802E+03   0.366E-01 -.417E-01 -.226E-01   -.257E-04 0.646E-03 -.337E-03
   -.119E+01 0.465E+00 0.908E+03   0.117E+01 -.496E+00 -.909E+03   -.456E-02 0.184E-01 -.407E-01   0.220E-03 0.196E-03 -.238E-03
   -.216E+01 0.375E+02 -.429E+04   0.156E+01 -.370E+02 0.429E+04   0.510E+00 -.535E+00 -.126E+01   0.119E-02 0.210E-02 -.739E-04
   -.121E+00 0.943E-01 0.430E+04   0.112E+00 -.842E-01 -.430E+04   0.870E-02 0.311E-02 0.122E+01   0.266E-03 0.242E-03 -.152E-02
   -.131E-02 -.108E-01 0.578E+04   0.806E-02 0.300E-01 -.577E+04   -.301E-02 -.829E-02 -.632E+01   -.377E-03 -.379E-03 -.939E-03
   -.669E+02 0.878E+02 -.578E+04   0.663E+02 -.865E+02 0.577E+04   0.405E+00 -.108E+01 0.542E+01   -.659E-03 -.857E-03 -.160E-04
   0.688E+00 0.237E+00 0.260E+04   -.696E+00 -.252E+00 -.260E+04   0.748E-02 0.907E-02 -.548E+00   -.200E-03 -.133E-05 -.103E-02
   -.893E+01 0.152E+02 -.246E+04   0.909E+01 -.154E+02 0.246E+04   -.245E+00 0.110E+00 0.799E+00   -.718E-04 -.678E-03 0.266E-03
   0.459E+01 -.259E+01 -.791E+03   -.462E+01 0.257E+01 0.792E+03   0.411E-01 0.793E-01 0.744E-01   0.463E-05 -.115E-03 0.229E-04
   -.177E+01 0.142E+01 0.906E+03   0.182E+01 -.142E+01 -.906E+03   0.478E-02 -.147E-01 -.559E-01   -.277E-04 -.178E-03 -.360E-03
   0.948E+01 0.897E+01 -.421E+04   -.984E+01 -.937E+01 0.421E+04   0.161E+00 0.312E+00 -.117E+01   0.134E-02 -.212E-03 0.112E-02
   -.997E-01 0.113E+00 0.430E+04   0.109E+00 -.115E+00 -.430E+04   -.161E-01 -.137E-02 0.120E+01   0.153E-03 -.601E-03 -.103E-02
   0.826E+01 -.113E+02 -.426E+03   -.834E+01 0.118E+02 0.428E+03   -.364E-01 -.388E+00 -.201E+01   -.307E-04 0.484E-04 -.110E-03
   -.322E+02 0.468E+02 -.382E+03   0.357E+02 -.520E+02 0.387E+03   -.326E+01 0.471E+01 -.460E+01   0.193E-04 0.196E-03 -.354E-04
   0.346E+02 -.471E+02 -.382E+03   -.386E+02 0.519E+02 0.386E+03   0.374E+01 -.472E+01 -.383E+01   0.646E-04 0.171E-04 -.558E-05
   0.714E+01 0.130E+02 -.195E+04   -.742E+01 -.133E+02 0.194E+04   0.561E+00 0.826E+00 0.147E+02   0.127E-03 0.313E-03 0.589E-04
 -----------------------------------------------------------------------------------------------
   -.168E+01 0.771E+00 0.653E+01   0.301E-11 -.522E-12 -.591E-11   0.170E+01 -.751E+00 -.645E+01   0.927E-05 -.504E-04 -.452E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509         0.000556      0.014650      1.635082
      2.35520      2.59114     17.76760        -0.029455      0.386389      0.271341
      0.79509      0.79509      9.97546        -0.029164      0.017542     -0.027277
      2.38804      2.40217     14.71314         0.016300      0.002576      0.236988
      0.80635      0.79423     13.13850        -0.030991     -0.009842      0.146392
      2.38528      2.38528     11.56565         0.042337      0.069224     -0.207983
      0.82550      0.78840     16.31968         0.160451     -0.051267     -0.152289
      2.38528      2.38528      8.38528         0.008671      0.002960     -1.648960
      0.79509      3.97546      6.79509         0.024125     -0.019889      1.627105
      2.31615      5.41480     17.92891        -0.009623     -0.354817     -0.167235
      0.79509      3.97546      9.97546         0.004866      0.005084     -0.044662
      2.40118      5.56572     14.73486        -0.026843      0.005462      0.311293
      0.79504      3.98297     13.14290        -0.020280     -0.030382      0.084891
      2.38528      5.56565     11.56565         0.036331     -0.012149     -0.144882
      0.74532      3.97995     16.33185         0.089669      0.130879     -0.159346
      2.38528      5.56565      8.38528        -0.009955      0.000701     -1.645136
      0.79509      7.15583      6.79509        -0.016700     -0.014819      1.628334
      2.38590      8.66909     17.75157        -0.103602     -0.150376      0.057866
      0.79509      7.15583      9.97546        -0.006552     -0.000290      0.000021
      2.39654      8.71960     14.69775        -0.020469      0.050068      0.156625
      0.80398      7.14928     13.14430        -0.041871      0.062227      0.102013
      2.38528      8.74602     11.56565         0.050754     -0.079126     -0.360046
      0.82025      7.14585     16.36848         0.097745     -0.063019     -0.110847
      2.38528      8.74602      8.38528         0.005422     -0.001854     -1.645287
      3.97546      0.79509      6.79509        -0.015516      0.028807      1.637451
      5.49167      2.22493     17.75212        -0.144980      0.114162      0.238786
      3.97546      0.79509      9.97546         0.024412     -0.000920     -0.004802
      5.55437      2.39401     14.70560         0.092176     -0.019775      0.109812
      3.97115      0.79109     13.14081         0.049082      0.004108      0.191122
      5.56565      2.38528     11.56565        -0.035650      0.038666     -0.281449
      3.94858      0.76761     16.34559        -0.094948     -0.087531     -0.174959
      5.56565      2.38528      8.38528        -0.001294     -0.010897     -1.653686
      3.97546      3.97546      6.79509        -0.015261     -0.000455      1.622609
      5.61789      5.57392     17.94077        -0.420124     -0.124209     -0.031706
      3.97546      3.97546      9.97546        -0.018204     -0.024418     -0.034147
      5.57840      5.57180     14.73418         0.072846     -0.016662      0.122307
      3.97716      3.98053     13.15118         0.034463     -0.034939      0.042369
      5.56565      5.56565     11.56565         0.046485     -0.002581     -0.205017
      4.00537      3.97121     16.35957        -0.000625      0.233869     -0.150323
      5.56565      5.56565      8.38528         0.006303      0.013771     -1.631396
      3.97546      7.15583      6.79509         0.005979     -0.024886      1.628356
      5.69752      8.82746     17.74603         0.258995      0.013368      0.318323
      3.97546      7.15583      9.97546         0.018617      0.013636      0.009817
      5.56154      8.74213     14.71274         0.062159     -0.008205      0.159934
      3.97761      7.14853     13.14948         0.046386      0.045943      0.072430
      5.56565      8.74602     11.56565        -0.051500     -0.033591     -0.229190
      4.00994      7.13917     16.40266        -0.068363     -0.184617     -0.075149
      5.56565      8.74602      8.38528        -0.002058      0.001020     -1.613174
      7.15583      0.79509      6.79509         0.006759      0.001067      1.635340
      8.81234      2.24482     17.76015         0.310143     -0.228692      0.223175
      7.15583      0.79509      9.97546        -0.007367     -0.022149     -0.076701
      8.74913      2.39313     14.69270        -0.031582     -0.063754      0.168013
      7.15356      0.79977     13.13424         0.000793     -0.015348      0.163620
      8.74602      2.38528     11.56565         0.010885      0.039625     -0.316514
      7.14835      0.82498     16.29382        -0.002939      0.060904     -0.354705
      8.74602      2.38528      8.38528         0.009352      0.006341     -1.661202
      7.15583      3.97546      6.79509        -0.001097     -0.011782      1.634264
      8.73152      5.62061     17.72966         0.168371     -0.011602      0.098625
      7.15583      3.97546      9.97546        -0.011171      0.013263      0.061492
      8.74731      5.57239     14.70896        -0.104614      0.013221      0.037295
      7.15065      3.98417     13.14589         0.016120     -0.032296      0.138913
      8.74602      5.56565     11.56565        -0.028471     -0.012637     -0.307065
      7.14490      3.99085     16.37888        -0.089429      0.009337      0.043742
      8.74602      5.56565      8.38528        -0.000851      0.013221     -1.629897
      7.15583      7.15583      6.79509         0.003060      0.010309      1.633121
      8.70493      8.92744     17.76583        -0.225579      0.150209      0.277881
      7.15583      7.15583      9.97546        -0.001222     -0.006235     -0.086630
      8.76531      8.75329     14.70151        -0.081274     -0.002520      0.226829
      7.15800      7.15256     13.13425         0.007547      0.060044      0.189799
      8.74602      8.74602     11.56565         0.056102     -0.017693     -0.213612
      7.19689      7.17594     16.33373        -0.194297     -0.090063     -0.016659
      8.74602      8.74602      8.38528        -0.006493     -0.004370     -1.631667
      2.35842      5.78619     19.66284        -0.115102      0.131432     -0.009478
      5.73375      4.75769     20.51871         0.241442     -0.481659      0.192406
      4.75923      6.07661     20.44009        -0.253462      0.006866     -0.147726
      5.28934      5.40450     19.88029         0.283268      0.591369     -0.284979
 -----------------------------------------------------------------------------------
    total drift:                                0.022439      0.019834      0.034322


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.3746294328 eV

  energy  without entropy=     -906.4251026736  energy(sigma->0) =     -906.39145385
 
 d Force = 0.5381785E-01[ 0.163E-01, 0.913E-01]  d Energy = 0.5659284E-01-0.277E-02
 d Force =-0.6507305E+03[-0.654E+03,-0.648E+03]  d Ewald  =-0.6507273E+03-0.326E-02


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




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




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




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



 eigenvalue-minimisations  : 46772
 total energy-change (2. order) : 0.2946712E+00  (-0.2014177E+01)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8144324 magnetization 

  free energy =  -0.906079948346E+03  energy without entropy=  -0.906139913892E+03


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------



 eigenvalue-minimisations  : 48944
 total energy-change (2. order) :-0.5439394E+00  (-0.4363565E+00)
 number of electron    1015.9998898 magnetization 
 augmentation part      306.8175773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3371
  0.3371

  free energy =  -0.906623887751E+03  energy without entropy=  -0.906628886814E+03


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------



 eigenvalue-minimisations  : 59016
 total energy-change (2. order) : 0.1341005E+00  (-0.8957703E-01)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8076153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  0.7642  0.0842

  free energy =  -0.906489787247E+03  energy without entropy=  -0.906561983096E+03


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




----------------------------------------- Iteration   18(   4)  ---------------------------------------



 eigenvalue-minimisations  : 58780
 total energy-change (2. order) : 0.3597542E-01  (-0.1346459E-01)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8320609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4811
  0.0838  0.6797  0.6797

  free energy =  -0.906453811822E+03  energy without entropy=  -0.906508567394E+03


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




----------------------------------------- Iteration   18(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58352
 total energy-change (2. order) : 0.9058702E-02  (-0.4082149E-02)
 number of electron    1015.9998898 magnetization 
 augmentation part      306.8186478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  1.4869  1.0170  0.0837  0.2433

  free energy =  -0.906444753120E+03  energy without entropy=  -0.906501822293E+03


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




----------------------------------------- Iteration   18(   6)  ---------------------------------------



 eigenvalue-minimisations  : 55920
 total energy-change (2. order) : 0.1367709E-03  (-0.2317214E-02)
 number of electron    1015.9998898 magnetization 
 augmentation part      306.8227139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  1.6890  1.0027  0.0838  0.3667  0.2386

  free energy =  -0.906444616349E+03  energy without entropy=  -0.906499158109E+03


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




----------------------------------------- Iteration   18(   7)  ---------------------------------------



 eigenvalue-minimisations  : 55368
 total energy-change (2. order) : 0.1999983E-02  (-0.7153955E-03)
 number of electron    1015.9998898 magnetization 
 augmentation part      306.8218683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  1.7732  0.9591  0.0838  0.2351  0.5251  0.5251

  free energy =  -0.906442616366E+03  energy without entropy=  -0.906498374146E+03


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




----------------------------------------- Iteration   18(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57840
 total energy-change (2. order) :-0.5662747E-04  (-0.1343480E-03)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8223933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.0391  1.1618  1.1618  0.5874  0.0838  0.2343  0.3379

  free energy =  -0.906442672993E+03  energy without entropy=  -0.906498564372E+03


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




----------------------------------------- Iteration   18(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58080
 total energy-change (2. order) :-0.1521397E-04  (-0.7948298E-04)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8221749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.2633  1.2042  1.2042  0.6619  0.0838  0.2349  0.3577  0.3577

  free energy =  -0.906442688207E+03  energy without entropy=  -0.906498739620E+03


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




----------------------------------------- Iteration   18(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56544
 total energy-change (2. order) : 0.3862943E-04  (-0.4453586E-04)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8224239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.4159  1.1824  1.1824  0.7824  0.0838  0.5485  0.3802  0.2346  0.2916

  free energy =  -0.906442649578E+03  energy without entropy=  -0.906498753113E+03


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




----------------------------------------- Iteration   18(  11)  ---------------------------------------



 eigenvalue-minimisations  : 53040
 total energy-change (2. order) : 0.2732253E-04  (-0.1696214E-04)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8224931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.4964  1.2468  1.2468  0.9712  0.7415  0.0838  0.4163  0.3350  0.2346  0.2630

  free energy =  -0.906442622256E+03  energy without entropy=  -0.906498577088E+03


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




----------------------------------------- Iteration   18(  12)  ---------------------------------------



 eigenvalue-minimisations  : 43608
 total energy-change (2. order) : 0.2723798E-05  (-0.4706498E-05)
 number of electron    1015.9998897 magnetization 
 augmentation part      306.8224931 magnetization 

  free energy =  -0.906442619532E+03  energy without entropy=  -0.906498435258E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1235       2 -68.0935       3 -68.1962       4 -68.2256       5 -68.1521
       6 -68.1648       7 -68.0801       8 -68.0849       9 -68.1266      10 -68.0175
      11 -68.1995      12 -68.2094      13 -68.1488      14 -68.1560      15 -68.0320
      16 -68.0889      17 -68.1247      18 -68.0861      19 -68.1972      20 -68.2054
      21 -68.1500      22 -68.1597      23 -68.0676      24 -68.0843      25 -68.1223
      26 -68.0112      27 -68.1948      28 -68.2056      29 -68.1412      30 -68.1575
      31 -68.0719      32 -68.0870      33 -68.1302      34 -68.2436      35 -68.2032
      36 -68.1796      37 -68.1641      38 -68.1511      39 -68.0381      40 -68.0899
      41 -68.1250      42 -68.0519      43 -68.1998      44 -68.2221      45 -68.1598
      46 -68.1542      47 -68.0962      48 -68.0909      49 -68.1339      50 -68.0447
      51 -68.1994      52 -68.2028      53 -68.1592      54 -68.1591      55 -68.0149
      56 -68.0849      57 -68.1214      58 -68.0061      59 -68.1881      60 -68.1939
      61 -68.1457      62 -68.1523      63 -68.0543      64 -68.0871      65 -68.1286
      66 -68.0957      67 -68.2010      68 -68.2207      69 -68.1625      70 -68.1563
      71 -68.0540      72 -68.0896      73 -31.4285      74 -35.9477      75 -35.8590
      76 -65.6039
 
 
 
 E-fermi :   3.8604     XC(G=0):  -8.0037     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2340      2.00000
      2     -70.2031      2.00000
      3     -70.1911      2.00000
      4     -70.1899      2.00000
      5     -70.1835      2.00000
      6     -70.1811      2.00000
      7     -70.1771      2.00000
      8     -70.1716      2.00000
      9     -70.1697      2.00000
     10     -70.1676      2.00000
     11     -70.1648      2.00000
     12     -70.1611      2.00000
     13     -70.1607      2.00000
     14     -70.1552      2.00000
     15     -70.1508      2.00000
     16     -70.1501      2.00000
     17     -70.1483      2.00000
     18     -70.1452      2.00000
     19     -70.1413      2.00000
     20     -70.1288      2.00000
     21     -70.1208      2.00000
     22     -70.1162      2.00000
     23     -70.1145      2.00000
     24     -70.1133      2.00000
     25     -70.1118      2.00000
     26     -70.1092      2.00000
     27     -70.1067      2.00000
     28     -70.1046      2.00000
     29     -70.0941      2.00000
     30     -70.0896      2.00000
     31     -70.0861      2.00000
     32     -70.0838      2.00000
     33     -70.0816      2.00000
     34     -70.0807      2.00000
     35     -70.0769      2.00000
     36     -70.0749      2.00000
     37     -70.0724      2.00000
     38     -70.0713      2.00000
     39     -70.0698      2.00000
     40     -70.0685      2.00000
     41     -70.0669      2.00000
     42     -70.0650      2.00000
     43     -70.0633      2.00000
     44     -70.0621      2.00000
     45     -70.0565      2.00000
     46     -70.0557      2.00000
     47     -70.0535      2.00000
     48     -70.0528      2.00000
     49     -70.0450      2.00000
     50     -70.0359      2.00000
     51     -70.0321      2.00000
     52     -70.0305      2.00000
     53     -70.0236      2.00000
     54     -70.0227      2.00000
     55     -70.0212      2.00000
     56     -70.0205      2.00000
     57     -70.0152      2.00000
     58     -70.0136      2.00000
     59     -70.0127      2.00000
     60     -70.0113      2.00000
     61     -70.0112      2.00000
     62     -70.0040      2.00000
     63     -69.9921      2.00000
     64     -69.9878      2.00000
     65     -69.9842      2.00000
     66     -69.9778      2.00000
     67     -69.9709      2.00000
     68     -69.9591      2.00000
     69     -69.9432      2.00000
     70     -69.9386      2.00000
     71     -69.9185      2.00000
     72     -69.9043      2.00000
     73     -34.9925      2.00000
     74     -34.9795      2.00000
     75     -34.9745      2.00000
     76     -34.9569      2.00000
     77     -34.9430      2.00000
     78     -34.9396      2.00000
     79     -34.9351      2.00000
     80     -34.9316      2.00000
     81     -34.9285      2.00000
     82     -34.9260      2.00000
     83     -34.9234      2.00000
     84     -34.9191      2.00000
     85     -34.8758      2.00000
     86     -34.8671      2.00000
     87     -34.8617      2.00000
     88     -34.8577      2.00000
     89     -34.8353      2.00000
     90     -34.8238      2.00000
     91     -34.8195      2.00000
     92     -34.8112      2.00000
     93     -34.8057      2.00000
     94     -34.8035      2.00000
     95     -34.8003      2.00000
     96     -34.7939      2.00000
     97     -34.7911      2.00000
     98     -34.7878      2.00000
     99     -34.7840      2.00000
    100     -34.7813      2.00000
    101     -34.7794      2.00000
    102     -34.7780      2.00000
    103     -34.7752      2.00000
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 k-point    29 :      -0.4000   -0.2000    0.3333
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     33     -70.0864      2.00000
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 k-point    30 :       0.2000   -0.4000    0.3333
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    411       1.2734      2.00000
    412       1.3244      2.00000
    413       1.3336      2.00000
    414       1.3559      2.00000
    415       1.3603      2.00000
    416       1.3755      2.00000
    417       1.3873      2.00000
    418       1.3949      2.00000
    419       1.4123      2.00000
    420       1.4229      2.00000
    421       1.4378      2.00000
    422       1.4718      2.00000
    423       1.5211      2.00000
    424       1.5385      2.00000
    425       1.5424      2.00000
    426       1.5468      2.00000
    427       1.5599      2.00000
    428       1.5752      2.00000
    429       1.5814      2.00000
    430       1.6037      2.00000
    431       1.6312      2.00000
    432       1.7024      2.00000
    433       1.7230      2.00000
    434       1.7393      2.00000
    435       1.7628      2.00000
    436       1.7815      2.00000
    437       1.7927      2.00000
    438       1.8011      2.00000
    439       1.8133      2.00000
    440       1.8237      2.00000
    441       1.8365      2.00000
    442       1.8535      2.00000
    443       1.8693      2.00000
    444       1.9050      2.00000
    445       1.9417      2.00000
    446       1.9703      2.00000
    447       1.9848      2.00000
    448       1.9982      2.00000
    449       2.0036      2.00000
    450       2.0217      2.00000
    451       2.0888      2.00000
    452       2.1032      2.00000
    453       2.1121      2.00000
    454       2.1228      2.00000
    455       2.1356      2.00000
    456       2.1592      2.00000
    457       2.1819      2.00000
    458       2.1967      2.00000
    459       2.2193      2.00000
    460       2.2572      2.00000
    461       2.2744      2.00000
    462       2.2941      2.00000
    463       2.3066      2.00000
    464       2.3403      2.00000
    465       2.3464      2.00000
    466       2.3599      2.00000
    467       2.3820      2.00000
    468       2.5311      2.00000
    469       2.5524      2.00000
    470       2.5814      2.00000
    471       2.6318      2.00000
    472       2.6515      2.00000
    473       2.6632      2.00000
    474       2.6990      2.00000
    475       2.7326      2.00000
    476       2.8689      2.00000
    477       2.9670      2.00000
    478       3.0302      2.00000
    479       3.0788      2.00000
    480       3.1210      2.00000
    481       3.1365      2.00000
    482       3.2183      2.00005
    483       3.2437      2.00012
    484       3.2946      2.00047
    485       3.3293      2.00113
    486       3.3466      2.00169
    487       3.3826      2.00376
    488       3.4062      2.00606
    489       3.4404      2.01143
    490       3.4535      2.01428
    491       3.4777      2.02093
    492       3.4844      2.02313
    493       3.4893      2.02481
    494       3.5226      2.03810
    495       3.5246      2.03895
    496       3.5288      2.04086
    497       3.5314      2.04202
    498       3.5993      2.06914
    499       3.6041      2.07001
    500       3.6270      2.06980
    501       3.6429      2.06394
    502       3.6605      2.05012
    503       3.6970      1.98849
    504       3.7104      1.95216
    505       3.7128      1.94471
    506       3.7313      1.87838
    507       3.7609      1.73714
    508       3.8202      1.33250
    509       3.8471      1.11218
    510       3.9012      0.66198
    511       3.9403      0.37949
    512       3.9892      0.12207
    513       3.9991      0.08451
    514       4.0360     -0.01497
    515       4.1372     -0.06468
    516       4.1778     -0.04731
    517       4.1977     -0.03825
    518       4.2943     -0.00890
    519       4.3009     -0.00787
    520       4.3351     -0.00399
    521       4.3801     -0.00147
    522       4.4290     -0.00044
    523       4.4834     -0.00010
    524       4.5568     -0.00001
    525       4.6000     -0.00000
    526       4.6652     -0.00000
    527       4.6859     -0.00000
    528       4.7094     -0.00000
    529       4.7499     -0.00000
    530       4.7694     -0.00000
    531       4.8032     -0.00000
    532       4.8246     -0.00000
    533       4.9471     -0.00000
    534       5.0012     -0.00000
    535       5.0171     -0.00000
    536       5.0249     -0.00000
    537       5.0387     -0.00000
    538       5.0662     -0.00000
    539       5.0775     -0.00000
    540       5.0968     -0.00000
    541       5.1320     -0.00000
    542       5.1520     -0.00000
    543       5.1573     -0.00000
    544       5.1733     -0.00000
    545       5.1975     -0.00000
    546       5.2379     -0.00000
    547       5.2567     -0.00000
    548       5.2999     -0.00000
    549       5.3253     -0.00000
    550       5.3660     -0.00000
    551       5.3937     -0.00000
    552       5.4001     -0.00000
    553       5.4109     -0.00000
    554       5.4282     -0.00000
    555       5.4488     -0.00000
    556       5.4643     -0.00000
    557       5.4763     -0.00000
    558       5.4892     -0.00000
    559       5.5006     -0.00000
    560       5.5159     -0.00000
    561       5.5419     -0.00000
    562       5.5606     -0.00000
    563       5.5741     -0.00000
    564       5.6172     -0.00000
    565       5.6290     -0.00000
    566       5.6486     -0.00000
    567       5.6623     -0.00000
    568       5.6659     -0.00000
    569       5.6834     -0.00000
    570       5.7105     -0.00000
    571       5.7149     -0.00000
    572       5.7519     -0.00000
    573       5.7636     -0.00000
    574       5.7764     -0.00000
    575       5.8014     -0.00000
    576       5.8131     -0.00000
    577       5.8205     -0.00000
    578       5.8436     -0.00000
    579       5.8604     -0.00000
    580       5.8888     -0.00000
    581       5.9228     -0.00000
    582       5.9614     -0.00000
    583       5.9933     -0.00000
    584       6.0547     -0.00000
    585       6.0924     -0.00000
    586       6.1028     -0.00000
    587       6.1130     -0.00000
    588       6.1302     -0.00000
    589       6.1533     -0.00000
    590       6.1791     -0.00000
    591       6.2056     -0.00000
    592       6.2273     -0.00000
    593       6.2490     -0.00000
    594       6.2655     -0.00000
    595       6.2854     -0.00000
    596       6.2971     -0.00000
    597       6.3089     -0.00000
    598       6.3181     -0.00000
    599       6.3353     -0.00000
    600       6.3671     -0.00000
    601       6.3773     -0.00000
    602       6.4004     -0.00000
    603       6.4110     -0.00000
    604       6.4186     -0.00000
    605       6.4529     -0.00000
    606       6.4789     -0.00000
    607       6.5078     -0.00000
    608       6.5759     -0.00000
    609       6.5836     -0.00000
    610       6.5970     -0.00000
    611       6.6073     -0.00000
    612       6.6332     -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
-28.637  13.159   0.000   0.063   0.000  -0.000  -0.026  -0.000
 13.159   3.864  -0.000   0.007  -0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.310   0.000   0.000   9.136  -0.000  -0.000
  0.063   0.007   0.000 -28.422   0.001  -0.000   9.208  -0.000
  0.000  -0.000   0.000   0.001 -28.311  -0.000  -0.000   9.137
 -0.000  -0.000   9.136  -0.000  -0.000   5.413   0.000   0.000
 -0.026  -0.020  -0.000   9.208  -0.000   0.000   5.395   0.000
 -0.000   0.000  -0.000  -0.000   9.137   0.000   0.000   5.413
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059  -0.000   0.000  -0.034   0.000
  0.000  -0.000  -0.000   0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071  -0.000   0.000  -0.040   0.000
  0.000  -0.000  -0.000   0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.001   0.000  -0.158   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.045   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.001  -0.001  -0.000   4.204   0.003  -0.003   0.001   0.000  -1.943  -0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.003   4.020   0.000  -0.003   0.001  -0.000  -1.874  -0.000
 -0.031  -0.158  -0.000   0.004   0.000   0.000   0.288   0.000  -0.003   0.000   3.673  -0.000   0.001   0.001   0.000  -1.845
  0.001   0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003  -0.000   4.017   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.001   0.001   0.000   4.311   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.045  -0.000  -0.000  -0.203   0.000   0.000  -0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000  -0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461656.84422461646.25541************   -19.37678     9.61831   -32.62475
  Hartree494810.24113494763.81999************     8.82923    12.11767    -9.83850
  E(xc)   -4794.95942 -4794.82733 -4800.45293    -0.21625     0.03654    -0.09108
  Local  ************************************     2.42733   -23.61222    41.65497
  n-local   -94.88902   -92.78566  -130.73088    -0.12960     1.60422    -0.83630
  augment  4735.08943  4735.29363  4719.63788    -0.31788    -0.12417     0.06189
  Kinetic 12692.64738 12686.31530 12684.13464    10.13548     0.70025     1.10403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.1093541    -45.5621541    -16.7111113      1.3515207      0.3405883     -0.5697348
  in kB      -32.1147775    -32.4371402    -11.8971693      0.9621904      0.2424756     -0.4056123
  external PRESSURE =     -25.4830290 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.994E-01 0.806E-02 0.578E+04   0.887E-01 0.112E-01 -.577E+04   -.280E-02 -.604E-02 -.635E+01   0.890E-02 0.450E-02 0.332E-02
   0.249E+01 0.185E+03 -.575E+04   -.262E+01 -.183E+03 0.574E+04   0.578E-01 -.182E+01 0.535E+01   0.227E-01 0.296E-01 0.354E-02
   -.442E+00 -.186E+00 0.260E+04   0.397E+00 0.197E+00 -.260E+04   0.443E-02 0.555E-02 -.551E+00   0.627E-02 0.289E-02 0.140E-01
   -.662E+01 0.760E+01 -.248E+04   0.674E+01 -.766E+01 0.248E+04   -.920E-01 0.736E-01 0.762E+00   0.629E-02 0.214E-01 -.218E-01
   -.417E+01 -.159E+01 -.791E+03   0.424E+01 0.159E+01 0.791E+03   -.941E-01 -.192E-02 0.535E-02   0.564E-02 0.974E-03 -.100E-01
   -.317E+01 -.437E+01 0.906E+03   0.321E+01 0.442E+01 -.906E+03   0.341E-02 0.426E-02 0.608E-02   -.783E-03 0.653E-02 0.162E-01
   -.775E+02 0.158E+02 -.422E+04   0.776E+02 -.159E+02 0.422E+04   -.218E-01 0.619E-01 -.114E+01   0.596E-03 -.170E-01 -.120E-01
   -.261E+00 -.296E+00 0.430E+04   0.274E+00 0.287E+00 -.430E+04   0.633E-03 0.744E-02 0.121E+01   -.485E-02 0.379E-02 0.110E-01
   -.668E-01 0.628E-02 0.578E+04   0.110E+00 -.351E-01 -.577E+04   -.121E-01 0.502E-02 -.633E+01   0.455E-03 0.616E-03 0.335E-02
   0.296E+02 -.108E+03 -.569E+04   -.307E+02 0.108E+03 0.569E+04   0.102E+01 0.843E-01 0.150E+00   0.989E-02 0.996E-02 0.418E-02
   -.115E+01 -.180E+00 0.260E+04   0.114E+01 0.167E+00 -.260E+04   0.117E-01 0.227E-01 -.507E+00   0.761E-02 0.319E-03 0.128E-01
   -.811E+01 -.126E+02 -.252E+04   0.822E+01 0.127E+02 0.252E+04   -.135E+00 -.120E+00 0.267E+00   0.935E-02 -.303E-02 -.429E-02
   -.976E+01 -.426E+01 -.792E+03   0.969E+01 0.428E+01 0.792E+03   0.385E-01 -.572E-01 -.788E-01   0.112E-01 0.100E-01 0.199E-02
   -.401E+01 0.104E+01 0.903E+03   0.401E+01 -.103E+01 -.903E+03   0.393E-01 -.126E-01 0.420E-01   0.248E-02 -.285E-02 0.228E-01
   0.373E+02 -.840E+01 -.418E+04   -.372E+02 0.877E+01 0.418E+04   -.636E-01 -.295E+00 -.128E+01   -.339E-02 0.426E-01 -.835E-02
   -.323E+00 0.747E-01 0.430E+04   0.317E+00 -.808E-01 -.430E+04   0.161E-02 0.671E-02 0.122E+01   -.362E-02 -.217E-02 0.118E-01
   -.140E+00 -.356E-01 0.578E+04   0.105E+00 0.239E-01 -.577E+04   0.791E-02 0.267E-02 -.634E+01   0.883E-02 -.515E-02 0.331E-02
   0.310E+01 -.588E+02 -.577E+04   -.323E+01 0.587E+02 0.576E+04   -.934E-02 -.195E-01 0.773E+01   0.120E-01 -.302E-01 0.114E-01
   -.829E+00 0.389E+00 0.260E+04   0.813E+00 -.373E+00 -.260E+04   0.336E-02 -.144E-01 -.504E+00   0.678E-02 -.328E-02 0.144E-01
   -.632E+01 0.872E+01 -.248E+04   0.632E+01 -.889E+01 0.248E+04   -.127E-01 0.175E+00 0.966E+00   0.381E-02 -.178E-01 -.202E-01
   -.193E+01 0.460E+01 -.802E+03   0.190E+01 -.457E+01 0.802E+03   -.123E-01 0.372E-01 -.705E-01   0.484E-02 -.109E-01 0.500E-02
   -.289E+01 0.384E+01 0.910E+03   0.295E+01 -.387E+01 -.910E+03   0.500E-03 -.454E-01 -.382E-01   -.282E-03 -.369E-02 0.151E-01
   -.330E+01 -.181E+02 -.428E+04   0.370E+01 0.178E+02 0.428E+04   -.282E+00 0.277E+00 -.120E+01   -.194E-01 -.257E-01 0.115E-01
   -.235E+00 0.204E+00 0.430E+04   0.245E+00 -.208E+00 -.430E+04   -.148E-02 0.196E-02 0.124E+01   -.216E-02 -.159E-02 0.102E-01
   0.794E-01 0.252E-01 0.578E+04   -.900E-01 0.161E-01 -.577E+04   0.798E-02 -.903E-02 -.633E+01   -.116E-01 0.127E-02 0.205E-02
   -.307E+02 -.390E+02 -.575E+04   0.302E+02 0.380E+02 0.574E+04   0.271E+00 0.109E+01 0.645E+01   -.162E-03 0.149E-01 0.143E-01
   0.299E-01 -.346E+00 0.260E+04   -.145E-02 0.341E+00 -.260E+04   0.903E-02 0.316E-02 -.507E+00   -.872E-02 0.185E-02 0.153E-01
   0.423E+01 -.122E+02 -.247E+04   -.420E+01 0.125E+02 0.247E+04   0.148E-01 -.295E+00 0.826E+00   -.702E-02 0.187E-01 -.475E-02
   0.141E+01 -.247E+01 -.799E+03   -.140E+01 0.246E+01 0.799E+03   0.327E-01 0.188E-01 -.528E-01   -.445E-02 0.859E-03 -.494E-02
   0.419E+01 -.292E+01 0.908E+03   -.420E+01 0.291E+01 -.909E+03   -.150E-01 0.286E-01 -.333E-01   -.703E-02 0.526E-02 0.171E-01
   0.704E+02 0.150E+02 -.426E+04   -.705E+02 -.153E+02 0.426E+04   0.872E-01 0.257E+00 -.107E+01   0.234E-01 -.813E-02 0.975E-02
   0.391E+00 -.251E+00 0.430E+04   -.391E+00 0.247E+00 -.430E+04   0.295E-02 -.147E-01 0.122E+01   -.470E-02 0.703E-02 0.122E-01
   0.743E-01 0.370E-01 0.578E+04   -.105E+00 -.331E-01 -.577E+04   0.164E-01 -.360E-02 -.633E+01   -.615E-02 0.806E-03 0.406E-02
   -.470E+02 -.226E+02 -.552E+04   0.470E+02 0.224E+02 0.552E+04   -.278E+00 0.106E+00 0.209E+01   0.870E-02 0.125E-01 0.362E-02
   0.414E+00 -.449E+00 0.260E+04   -.405E+00 0.414E+00 -.260E+04   -.195E-01 0.163E-01 -.503E+00   -.865E-02 0.275E-02 0.171E-01
   0.118E+02 -.647E+01 -.251E+04   -.117E+02 0.634E+01 0.251E+04   -.125E+00 0.102E+00 -.170E+00   -.310E-02 0.638E-02 0.139E-01
   0.285E+01 -.852E+01 -.801E+03   -.279E+01 0.849E+01 0.802E+03   -.263E-01 -.308E-02 0.466E-02   -.600E-02 0.141E-01 0.876E-02
   0.476E+01 0.161E+00 0.905E+03   -.468E+01 -.176E+00 -.905E+03   -.140E-01 0.141E-01 -.491E-02   -.748E-02 0.133E-02 0.267E-01
   -.345E+02 -.293E+02 -.419E+04   0.345E+02 0.300E+02 0.419E+04   -.160E+00 -.519E+00 -.136E+01   0.241E-01 0.355E-01 0.553E-02
   0.480E+00 0.103E+00 0.430E+04   -.464E+00 -.868E-01 -.430E+04   -.593E-02 0.442E-02 0.123E+01   -.530E-02 -.489E-02 0.143E-01
   0.125E+00 -.508E-01 0.578E+04   -.104E+00 0.171E-01 -.577E+04   -.336E-02 0.578E-02 -.634E+01   -.113E-01 -.207E-02 0.350E-02
   0.788E+02 0.379E+02 -.575E+04   -.782E+02 -.366E+02 0.574E+04   -.391E+00 -.117E+01 0.588E+01   0.153E-01 -.375E-01 0.166E-01
   0.274E+00 0.716E+00 0.260E+04   -.240E+00 -.677E+00 -.260E+04   -.759E-02 -.238E-01 -.502E+00   -.692E-02 -.464E-02 0.171E-01
   0.177E+02 0.195E+02 -.247E+04   -.181E+02 -.196E+02 0.247E+04   0.381E+00 0.782E-01 0.699E+00   0.455E-02 -.246E-01 0.501E-02
   -.262E+01 0.814E+01 -.810E+03   0.261E+01 -.809E+01 0.810E+03   0.390E-01 -.326E-02 0.470E-01   0.524E-03 -.149E-01 0.104E-01
   0.325E+01 0.239E+01 0.906E+03   -.330E+01 -.238E+01 -.906E+03   0.344E-03 -.316E-01 -.224E-01   -.325E-02 -.661E-02 0.202E-01
   0.161E+02 0.757E+01 -.430E+04   -.158E+02 -.832E+01 0.430E+04   -.376E+00 0.596E+00 -.128E+01   0.353E-01 -.281E-01 0.201E-01
   0.372E+00 0.158E+00 0.430E+04   -.376E+00 -.159E+00 -.430E+04   0.141E-01 0.397E-02 0.119E+01   -.101E-01 -.214E-02 0.183E-01
   0.974E-02 -.228E-01 0.578E+04   0.121E-02 0.104E-01 -.577E+04   -.502E-02 0.250E-02 -.631E+01   0.267E-02 0.962E-02 0.265E-02
   0.325E+02 -.978E+02 -.578E+04   -.318E+02 0.961E+02 0.577E+04   -.394E+00 0.143E+01 0.579E+01   -.174E-01 0.136E-01 0.713E-02
   0.467E+00 -.250E-01 0.260E+04   -.477E+00 0.119E-01 -.260E+04   -.609E-04 -.149E-01 -.554E+00   0.242E-02 0.109E-02 0.162E-01
   0.421E+01 -.137E+02 -.246E+04   -.422E+01 0.138E+02 0.246E+04   0.122E-01 -.190E+00 0.929E+00   0.115E-02 0.140E-01 -.199E-01
   0.251E+01 0.495E+01 -.780E+03   -.253E+01 -.492E+01 0.780E+03   0.202E-01 -.325E-01 -.450E-01   -.107E-02 -.566E-02 -.265E-02
   -.124E+01 -.232E+01 0.910E+03   0.125E+01 0.236E+01 -.910E+03   -.383E-02 -.430E-02 -.656E-01   0.772E-02 0.247E-02 0.138E-01
   -.235E+01 -.404E+02 -.411E+04   0.235E+01 0.407E+02 0.411E+04   0.152E-01 -.206E+00 -.137E+01   -.228E-01 -.257E-01 0.121E-01
   -.102E+00 -.178E+00 0.430E+04   0.118E+00 0.182E+00 -.430E+04   -.144E-01 -.671E-02 0.122E+01   0.951E-02 0.851E-02 0.903E-02
   -.623E-03 0.188E-01 0.578E+04   -.498E-02 -.474E-01 -.577E+04   -.107E-02 0.127E-01 -.635E+01   0.568E-02 0.103E-02 0.118E-03
   -.179E+02 0.537E+01 -.574E+04   0.182E+02 -.565E+01 0.574E+04   -.489E-01 0.193E+00 0.700E+01   -.282E-01 0.225E-01 0.811E-02
   0.698E+00 -.978E-01 0.260E+04   -.706E+00 0.952E-01 -.260E+04   -.514E-02 0.128E-01 -.543E+00   0.104E-02 0.212E-02 0.121E-01
   -.117E+01 -.299E+01 -.247E+04   0.933E+00 0.282E+01 0.247E+04   0.160E+00 0.156E+00 0.774E+00   -.532E-02 0.794E-02 0.607E-02
   0.321E+01 -.594E+00 -.802E+03   -.323E+01 0.582E+00 0.802E+03   0.379E-01 -.346E-01 -.165E-01   -.526E-02 0.155E-01 0.910E-02
   -.147E+01 0.100E+00 0.910E+03   0.145E+01 -.134E+00 -.910E+03   -.115E-01 0.241E-01 -.383E-01   0.493E-02 0.903E-03 0.217E-01
   -.547E+01 0.427E+02 -.430E+04   0.488E+01 -.422E+02 0.430E+04   0.524E+00 -.576E+00 -.123E+01   -.215E-01 0.489E-01 0.267E-01
   -.166E+00 0.840E-01 0.430E+04   0.150E+00 -.653E-01 -.430E+04   0.668E-02 0.389E-02 0.123E+01   0.897E-02 -.758E-02 0.906E-02
   0.462E-02 -.735E-03 0.578E+04   -.113E-02 0.368E-01 -.577E+04   -.295E-02 -.936E-02 -.631E+01   0.241E-02 -.107E-01 0.296E-02
   -.765E+02 0.103E+03 -.578E+04   0.757E+02 -.101E+03 0.577E+04   0.517E+00 -.128E+01 0.522E+01   -.309E-01 -.453E-01 0.109E-01
   0.754E+00 0.239E+00 0.260E+04   -.767E+00 -.252E+00 -.260E+04   0.953E-02 0.120E-01 -.545E+00   0.792E-05 -.329E-02 0.188E-01
   -.111E+02 0.195E+02 -.247E+04   0.113E+02 -.196E+02 0.247E+04   -.260E+00 0.120E+00 0.764E+00   -.822E-02 -.219E-01 -.238E-02
   0.511E+01 -.294E+01 -.791E+03   -.514E+01 0.293E+01 0.791E+03   0.354E-01 0.633E-01 0.886E-01   -.485E-02 -.931E-02 0.168E-01
   -.190E+01 0.135E+01 0.908E+03   0.197E+01 -.134E+01 -.908E+03   -.529E-02 -.182E-01 -.435E-01   0.349E-02 -.342E-02 0.177E-01
   0.845E+01 0.845E+01 -.422E+04   -.878E+01 -.883E+01 0.422E+04   0.191E+00 0.374E+00 -.114E+01   -.158E-01 -.237E-01 0.405E-01
   -.133E+00 0.114E+00 0.430E+04   0.135E+00 -.114E+00 -.430E+04   -.196E-01 -.180E-02 0.119E+01   0.123E-01 -.891E-03 0.176E-01
   0.834E+01 -.128E+02 -.426E+03   -.842E+01 0.133E+02 0.428E+03   -.304E-01 -.435E+00 -.201E+01   0.708E-03 0.381E-03 -.981E-03
   -.327E+02 0.450E+02 -.380E+03   0.359E+02 -.495E+02 0.384E+03   -.318E+01 0.438E+01 -.441E+01   0.786E-04 0.177E-02 -.253E-02
   0.344E+02 -.470E+02 -.382E+03   -.384E+02 0.516E+02 0.386E+03   0.372E+01 -.466E+01 -.383E+01   0.130E-02 -.277E-03 -.260E-02
   0.546E+01 0.131E+02 -.196E+04   -.569E+01 -.139E+02 0.194E+04   0.718E+00 0.102E+01 0.148E+02   0.387E-02 0.594E-02 -.176E-01
 -----------------------------------------------------------------------------------------------
   -.188E+01 0.106E+01 0.562E+01   -.136E-11 0.202E-11 0.773E-11   0.189E+01 -.103E+01 -.617E+01   0.344E-04 -.191E-02 0.596E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.004673      0.017380      1.638194
      2.35273      2.62633     17.77471        -0.047815      0.235054      0.261083
      0.79509      0.79509      9.97546        -0.033924      0.018695     -0.030739
      2.38879      2.40236     14.71493         0.033128      0.033924      0.212572
      0.80683      0.79357     13.13930        -0.023631     -0.001661      0.073623
      2.38528      2.38528     11.56565         0.048308      0.062639     -0.179836
      0.83539      0.78721     16.31067         0.088970     -0.068637     -0.069064
      2.38528      2.38528      8.38528         0.008651      0.001431     -1.652213
      0.79509      3.97546      6.79509         0.031867     -0.023519      1.628811
      2.31074      5.38823     17.93810         0.012833     -0.231293     -0.236573
      0.79509      3.97546      9.97546         0.007453      0.009515     -0.059832
      2.40089      5.56665     14.73831        -0.013433     -0.001878      0.255043
      0.79482      3.98327     13.14194        -0.014194     -0.023253      0.055223
      2.38528      5.56565     11.56565         0.040682     -0.009415     -0.115889
      0.73707      3.98207     16.32003         0.111373      0.114630     -0.104224
      2.38528      5.56565      8.38528        -0.008923     -0.001862     -1.643274
      0.79509      7.15583      6.79509        -0.018869     -0.014573      1.628232
      2.38348      8.65629     17.74702        -0.121341     -0.123428      0.067943
      0.79509      7.15583      9.97546        -0.006146     -0.001742     -0.002259
      2.39674      8.72050     14.69378        -0.002743     -0.006735      0.145997
      0.80422      7.15028     13.14414        -0.039300      0.047278      0.071224
      2.38528      8.74602     11.56565         0.056561     -0.076922     -0.372190
      0.81907      7.14517     16.36248         0.097540     -0.059517     -0.063506
      2.38528      8.74602      8.38528         0.006819     -0.003350     -1.647965
      3.97546      0.79509      6.79509        -0.014382      0.033221      1.637614
      5.47949      2.21375     17.75472        -0.150929      0.125077      0.173975
      3.97546      0.79509      9.97546         0.028616     -0.000073      0.011282
      5.55679      2.39314     14.70111         0.037404      0.023219      0.149999
      3.97156      0.79057     13.14389         0.042771      0.010827      0.095790
      5.56565      2.38528     11.56565        -0.034396      0.029340     -0.290133
      3.94339      0.76263     16.34242        -0.009846     -0.048253     -0.115479
      5.56565      2.38528      8.38528        -0.001959     -0.011678     -1.657767
      3.97546      3.97546      6.79509        -0.021081      0.000790      1.626149
      5.60104      5.56428     17.94485        -0.346402     -0.046598     -0.273703
      3.97546      3.97546      9.97546        -0.018543     -0.016454     -0.057832
      5.58401      5.57196     14.73191         0.002848     -0.020146      0.116279
      3.97776      3.98038     13.15005         0.027005     -0.023728      0.025310
      5.56565      5.56565     11.56565         0.054149      0.000236     -0.209973
      4.01327      3.97392     16.34773        -0.059829      0.174462     -0.058960
      5.56565      5.56565      8.38528         0.005142      0.015115     -1.628318
      3.97546      7.15583      6.79509         0.006264     -0.030380      1.631132
      5.71938      8.83595     17.75095         0.254513      0.026540      0.293625
      3.97546      7.15583      9.97546         0.020138      0.010570     -0.000715
      5.56360      8.74280     14.71087         0.017015     -0.046976      0.195272
      3.97895      7.14877     13.14840         0.030448      0.035590      0.064724
      5.56565      8.74602     11.56565        -0.049907     -0.025191     -0.227741
      4.01341      7.13826     16.39753        -0.105594     -0.177081      0.008143
      5.56565      8.74602      8.38528         0.000745     -0.000195     -1.612202
      7.15583      0.79509      6.79509         0.008481     -0.000613      1.640032
      8.82989      2.22118     17.76009         0.309928     -0.171594      0.218707
      7.15583      0.79509      9.97546        -0.007741     -0.027315     -0.084212
      8.74868      2.39132     14.68803        -0.000195     -0.011245      0.219370
      7.15390      0.80000     13.13620        -0.004625     -0.014384      0.037486
      8.74602      2.38528     11.56565         0.012595      0.033165     -0.325834
      7.14602      0.82891     16.27676        -0.004345      0.065285     -0.149425
      8.74602      2.38528      8.38528         0.010413      0.006071     -1.665931
      7.15583      3.97546      6.79509        -0.001115     -0.015228      1.635845
      8.73376      5.62712     17.72691         0.212883     -0.064289      0.116799
      7.15583      3.97546      9.97546        -0.011927      0.011982      0.076084
      8.74402      5.57390     14.70325        -0.079162      0.003348      0.066680
      7.15079      3.98439     13.14641         0.019331     -0.031884      0.088227
      8.74602      5.56565     11.56565        -0.027100     -0.009195     -0.329061
      7.14506      3.99254     16.38133        -0.092306     -0.019880      0.074745
      8.74602      5.56565      8.38528        -0.000669      0.014712     -1.629678
      7.15583      7.15583      6.79509         0.002835      0.015695      1.634797
      8.69178      8.95074     17.76984        -0.239945      0.106158      0.246004
      7.15583      7.15583      9.97546        -0.003437     -0.004871     -0.092604
      8.76440      8.75454     14.70208        -0.053865     -0.043638      0.241598
      7.15899      7.15411     13.13547         0.002243      0.043002      0.122636
      8.74602      8.74602     11.56565         0.059809     -0.011125     -0.203761
      7.19349      7.16964     16.33333        -0.152664     -0.025040      0.005032
      8.74602      8.74602      8.38528        -0.004982     -0.002794     -1.631290
      2.35029      5.79698     19.66077        -0.110553      0.124439      0.013806
      5.74851      4.76069     20.53108        -0.036254     -0.082612     -0.228411
      4.75261      6.07377     20.44212        -0.218857     -0.042292     -0.199122
      5.28481      5.40365     19.87763         0.487840      0.223147      0.344631
 -----------------------------------------------------------------------------------
    total drift:                                0.008961      0.026836      0.048612


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.4426195317 eV

  energy  without entropy=     -906.4984352581  energy(sigma->0) =     -906.46122477
 
 d Force = 0.6694566E-01[ 0.476E-01, 0.863E-01]  d Energy = 0.6799010E-01-0.104E-02
 d Force =-0.1754989E+03[-0.177E+03,-0.174E+03]  d Ewald  =-0.1754949E+03-0.403E-02


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.067990  1 .order   -0.066946   -0.086286   -0.047605
  (g-gl).g = 0.118E+00      g.g   = 0.156E+00  gl.gl    = 0.163E+00
 g(Force)  = 0.156E+00   g(Stress)= 0.000E+00 ortho     = 0.231E-01
 gamma     =   0.72270
 trial     =   0.49942
 opt step  =   0.96726  (harmonic =   1.11406) maximal distance =0.06816103
 next E    =  -906.465776   (d E  =  -0.09115)


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




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



 eigenvalue-minimisations  : 46740
 total energy-change (2. order) : 0.2963686E+00  (-0.1764930E+01)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8146541 magnetization 

  free energy =  -0.906146253657E+03  energy without entropy=  -0.906207621297E+03


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------



 eigenvalue-minimisations  : 47888
 total energy-change (2. order) :-0.4127491E+00  (-0.3710824E+00)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8147048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4291
  0.4291

  free energy =  -0.906559002724E+03  energy without entropy=  -0.906583141106E+03


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------



 eigenvalue-minimisations  : 60216
 total energy-change (2. order) : 0.3326102E-01  (-0.5810351E-01)
 number of electron    1015.9998810 magnetization 
 augmentation part      306.8098526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4248
  0.7599  0.0897

  free energy =  -0.906525741700E+03  energy without entropy=  -0.906601383576E+03


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




----------------------------------------- Iteration   19(   4)  ---------------------------------------



 eigenvalue-minimisations  : 58748
 total energy-change (2. order) : 0.5295502E-01  (-0.1459772E-01)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8288260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  0.7765  0.7765  0.0867

  free energy =  -0.906472786677E+03  energy without entropy=  -0.906529925837E+03


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




----------------------------------------- Iteration   19(   5)  ---------------------------------------



 eigenvalue-minimisations  : 57744
 total energy-change (2. order) : 0.3918211E-02  (-0.3200430E-02)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8161721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  1.5020  1.0047  0.0866  0.2490

  free energy =  -0.906468868466E+03  energy without entropy=  -0.906528228991E+03


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




----------------------------------------- Iteration   19(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56432
 total energy-change (2. order) : 0.1248958E-02  (-0.2029668E-02)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8205853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  1.6237  1.0000  0.0867  0.3765  0.2425

  free energy =  -0.906467619508E+03  energy without entropy=  -0.906525459407E+03


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




----------------------------------------- Iteration   19(   7)  ---------------------------------------



 eigenvalue-minimisations  : 55752
 total energy-change (2. order) : 0.1487056E-02  (-0.5802622E-03)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8193771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  1.7366  0.8853  0.8853  0.0867  0.4207  0.2377

  free energy =  -0.906466132452E+03  energy without entropy=  -0.906524965363E+03


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




----------------------------------------- Iteration   19(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57784
 total energy-change (2. order) :-0.7558503E-04  (-0.1168640E-03)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8200538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.0717  1.1780  1.1780  0.0867  0.5891  0.2366  0.3464

  free energy =  -0.906466208037E+03  energy without entropy=  -0.906525004320E+03


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




----------------------------------------- Iteration   19(   9)  ---------------------------------------



 eigenvalue-minimisations  : 58336
 total energy-change (2. order) :-0.1582337E-04  (-0.7947131E-04)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8199691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2856  1.2092  1.2092  0.6299  0.0867  0.2372  0.3515  0.3515

  free energy =  -0.906466223861E+03  energy without entropy=  -0.906524953969E+03


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




----------------------------------------- Iteration   19(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56536
 total energy-change (2. order) : 0.4479120E-04  (-0.3612620E-04)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8201921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.3989  1.1851  1.1851  0.0867  0.6031  0.6031  0.3767  0.2367  0.2823

  free energy =  -0.906466179069E+03  energy without entropy=  -0.906524969441E+03


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




----------------------------------------- Iteration   19(  11)  ---------------------------------------



 eigenvalue-minimisations  : 48024
 total energy-change (2. order) : 0.1405968E-04  (-0.9428512E-05)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8202484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.5011  1.2246  1.2246  0.9278  0.8549  0.0867  0.4347  0.3386  0.2369  0.2635

  free energy =  -0.906466165010E+03  energy without entropy=  -0.906524898368E+03


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




----------------------------------------- Iteration   19(  12)  ---------------------------------------



 eigenvalue-minimisations  : 37184
 total energy-change (2. order) :-0.7790193E-05  (-0.2739531E-05)
 number of electron    1015.9998809 magnetization 
 augmentation part      306.8202484 magnetization 

  free energy =  -0.906466172800E+03  energy without entropy=  -0.906524815125E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1230       2 -68.0894       3 -68.1969       4 -68.2234       5 -68.1561
       6 -68.1659       7 -68.0899       8 -68.0845       9 -68.1261      10 -68.0156
      11 -68.2001      12 -68.2092      13 -68.1546      14 -68.1566      15 -68.0426
      16 -68.0892      17 -68.1241      18 -68.0969      19 -68.1982      20 -68.2028
      21 -68.1560      22 -68.1600      23 -68.0771      24 -68.0836      25 -68.1214
      26 -68.0274      27 -68.1946      28 -68.2018      29 -68.1449      30 -68.1572
      31 -68.0808      32 -68.0868      33 -68.1306      34 -68.2532      35 -68.2047
      36 -68.1787      37 -68.1719      38 -68.1505      39 -68.0416      40 -68.0901
      41 -68.1247      42 -68.0751      43 -68.2016      44 -68.2199      45 -68.1671
      46 -68.1534      47 -68.1062      48 -68.0912      49 -68.1348      50 -68.0534
      51 -68.2013      52 -68.1986      53 -68.1629      54 -68.1590      55 -68.0249
      56 -68.0847      57 -68.1207      58 -68.0181      59 -68.1879      60 -68.1920
      61 -68.1480      62 -68.1519      63 -68.0659      64 -68.0868      65 -68.1290
      66 -68.1133      67 -68.2030      68 -68.2177      69 -68.1682      70 -68.1553
      71 -68.0665      72 -68.0898      73 -31.4402      74 -35.8367      75 -35.8667
      76 -65.6467
 
 
 
 E-fermi :   3.8607     XC(G=0):  -8.0039     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2355      2.00000
      2     -70.2052      2.00000
      3     -70.1980      2.00000
      4     -70.1909      2.00000
      5     -70.1835      2.00000
      6     -70.1818      2.00000
      7     -70.1779      2.00000
      8     -70.1723      2.00000
      9     -70.1698      2.00000
     10     -70.1679      2.00000
     11     -70.1646      2.00000
     12     -70.1604      2.00000
     13     -70.1595      2.00000
     14     -70.1553      2.00000
     15     -70.1517      2.00000
     16     -70.1512      2.00000
     17     -70.1489      2.00000
     18     -70.1454      2.00000
     19     -70.1419      2.00000
     20     -70.1314      2.00000
     21     -70.1234      2.00000
     22     -70.1186      2.00000
     23     -70.1163      2.00000
     24     -70.1152      2.00000
     25     -70.1133      2.00000
     26     -70.1116      2.00000
     27     -70.1076      2.00000
     28     -70.1060      2.00000
     29     -70.0999      2.00000
     30     -70.0923      2.00000
     31     -70.0885      2.00000
     32     -70.0866      2.00000
     33     -70.0841      2.00000
     34     -70.0834      2.00000
     35     -70.0791      2.00000
     36     -70.0777      2.00000
     37     -70.0738      2.00000
     38     -70.0735      2.00000
     39     -70.0718      2.00000
     40     -70.0703      2.00000
     41     -70.0689      2.00000
     42     -70.0678      2.00000
     43     -70.0667      2.00000
     44     -70.0650      2.00000
     45     -70.0576      2.00000
     46     -70.0565      2.00000
     47     -70.0556      2.00000
     48     -70.0531      2.00000
     49     -70.0524      2.00000
     50     -70.0443      2.00000
     51     -70.0407      2.00000
     52     -70.0361      2.00000
     53     -70.0237      2.00000
     54     -70.0228      2.00000
     55     -70.0225      2.00000
     56     -70.0210      2.00000
     57     -70.0203      2.00000
     58     -70.0154      2.00000
     59     -70.0144      2.00000
     60     -70.0135      2.00000
     61     -70.0125      2.00000
     62     -70.0108      2.00000
     63     -70.0048      2.00000
     64     -69.9969      2.00000
     65     -69.9872      2.00000
     66     -69.9842      2.00000
     67     -69.9778      2.00000
     68     -69.9647      2.00000
     69     -69.9549      2.00000
     70     -69.9414      2.00000
     71     -69.9309      2.00000
     72     -69.9165      2.00000
     73     -35.0041      2.00000
     74     -34.9869      2.00000
     75     -34.9823      2.00000
     76     -34.9642      2.00000
     77     -34.9486      2.00000
     78     -34.9455      2.00000
     79     -34.9398      2.00000
     80     -34.9351      2.00000
     81     -34.9316      2.00000
     82     -34.9295      2.00000
     83     -34.9266      2.00000
     84     -34.9216      2.00000
     85     -34.8825      2.00000
     86     -34.8741      2.00000
     87     -34.8686      2.00000
     88     -34.8630      2.00000
     89     -34.8426      2.00000
     90     -34.8286      2.00000
     91     -34.8236      2.00000
     92     -34.8151      2.00000
     93     -34.8100      2.00000
     94     -34.8061      2.00000
     95     -34.8042      2.00000
     96     -34.7977      2.00000
     97     -34.7950      2.00000
     98     -34.7927      2.00000
     99     -34.7872      2.00000
    100     -34.7845      2.00000
    101     -34.7819      2.00000
    102     -34.7803      2.00000
    103     -34.7776      2.00000
    104     -34.7765      2.00000
    105     -34.7701      2.00000
    106     -34.7598      2.00000
    107     -34.7571      2.00000
    108     -34.7493      2.00000
    109     -34.7419      2.00000
    110     -34.7396      2.00000
    111     -34.7358      2.00000
    112     -34.7320      2.00000
    113     -34.7052      2.00000
    114     -34.6954      2.00000
    115     -34.6872      2.00000
    116     -34.6852      2.00000
    117     -34.6773      2.00000
    118     -34.6704      2.00000
    119     -34.6616      2.00000
    120     -34.6593      2.00000
    121     -34.6554      2.00000
    122     -34.6527      2.00000
    123     -34.6492      2.00000
    124     -34.6481      2.00000
    125     -34.6409      2.00000
    126     -34.6366      2.00000
    127     -34.6280      2.00000
    128     -34.6154      2.00000
    129     -34.5842      2.00000
    130     -34.5800      2.00000
    131     -34.5705      2.00000
    132     -34.5617      2.00000
    133     -34.5593      2.00000
    134     -34.5516      2.00000
    135     -34.5419      2.00000
    136     -34.5370      2.00000
    137     -34.5310      2.00000
    138     -34.5252      2.00000
    139     -34.5081      2.00000
    140     -34.4985      2.00000
    141     -34.4665      2.00000
    142     -34.4595      2.00000
    143     -34.4562      2.00000
    144     -34.4546      2.00000
    145     -34.4502      2.00000
    146     -34.4488      2.00000
    147     -34.4481      2.00000
    148     -34.4475      2.00000
    149     -34.4447      2.00000
    150     -34.4432      2.00000
    151     -34.4403      2.00000
    152     -34.4399      2.00000
    153     -34.4366      2.00000
    154     -34.4310      2.00000
    155     -34.4293      2.00000
    156     -34.4241      2.00000
    157     -34.4203      2.00000
    158     -34.4108      2.00000
    159     -34.4091      2.00000
    160     -34.4050      2.00000
    161     -34.4019      2.00000
    162     -34.4013      2.00000
    163     -34.3892      2.00000
    164     -34.3803      2.00000
    165     -34.3751      2.00000
    166     -34.3719      2.00000
    167     -34.3676      2.00000
    168     -34.3306      2.00000
    169     -34.3224      2.00000
    170     -34.3103      2.00000
    171     -34.3069      2.00000
    172     -34.3048      2.00000
    173     -34.3017      2.00000
    174     -34.3007      2.00000
    175     -34.2864      2.00000
    176     -34.2794      2.00000
    177     -34.2729      2.00000
    178     -34.2706      2.00000
    179     -34.2632      2.00000
    180     -34.2608      2.00000
    181     -34.2542      2.00000
    182     -34.2486      2.00000
    183     -34.2461      2.00000
    184     -34.2444      2.00000
    185     -34.2383      2.00000
    186     -34.2363      2.00000
    187     -34.2243      2.00000
    188     -34.2234      2.00000
    189     -34.2150      2.00000
    190     -34.2131      2.00000
    191     -34.2096      2.00000
    192     -34.2066      2.00000
    193     -34.2011      2.00000
    194     -34.1958      2.00000
    195     -34.1866      2.00000
    196     -34.1835      2.00000
    197     -34.1783      2.00000
    198     -34.1507      2.00000
    199     -34.1432      2.00000
    200     -34.1422      2.00000
    201     -34.1339      2.00000
    202     -34.1318      2.00000
    203     -34.1316      2.00000
    204     -34.1270      2.00000
    205     -34.1258      2.00000
    206     -34.1225      2.00000
    207     -34.1151      2.00000
    208     -34.1056      2.00000
    209     -34.1054      2.00000
    210     -34.0998      2.00000
    211     -34.0958      2.00000
    212     -34.0859      2.00000
    213     -34.0788      2.00000
    214     -34.0685      2.00000
    215     -34.0645      2.00000
    216     -34.0632      2.00000
    217     -34.0612      2.00000
    218     -34.0600      2.00000
    219     -34.0466      2.00000
    220     -34.0444      2.00000
    221     -34.0400      2.00000
    222     -34.0372      2.00000
    223     -34.0315      2.00000
    224     -34.0279      2.00000
    225     -34.0224      2.00000
    226     -34.0223      2.00000
    227     -34.0131      2.00000
    228     -34.0067      2.00000
    229     -34.0055      2.00000
    230     -34.0047      2.00000
    231     -34.0036      2.00000
    232     -33.9982      2.00000
    233     -33.9906      2.00000
    234     -33.9890      2.00000
    235     -33.9870      2.00000
    236     -33.9800      2.00000
    237     -33.9780      2.00000
    238     -33.9777      2.00000
    239     -33.9776      2.00000
    240     -33.9769      2.00000
    241     -33.9767      2.00000
    242     -33.9765      2.00000
    243     -33.9757      2.00000
    244     -33.9749      2.00000
    245     -33.9697      2.00000
    246     -33.9572      2.00000
    247     -33.9394      2.00000
    248     -33.9371      2.00000
    249     -33.9315      2.00000
    250     -33.9310      2.00000
    251     -33.9305      2.00000
    252     -33.9299      2.00000
    253     -33.9260      2.00000
    254     -33.9214      2.00000
    255     -33.9159      2.00000
    256     -33.9081      2.00000
    257     -33.8975      2.00000
    258     -33.8897      2.00000
    259     -33.8840      2.00000
    260     -33.8792      2.00000
    261     -33.8782      2.00000
    262     -33.8749      2.00000
    263     -33.8701      2.00000
    264     -33.8632      2.00000
    265     -33.8590      2.00000
    266     -33.8558      2.00000
    267     -33.8536      2.00000
    268     -33.8495      2.00000
    269     -33.8465      2.00000
    270     -33.8357      2.00000
    271     -33.8301      2.00000
    272     -33.8260      2.00000
    273     -33.8236      2.00000
    274     -33.8151      2.00000
    275     -33.8140      2.00000
    276     -33.8116      2.00000
    277     -33.8101      2.00000
    278     -33.7985      2.00000
    279     -33.7907      2.00000
    280     -33.7847      2.00000
    281     -33.7736      2.00000
    282     -33.7653      2.00000
    283     -33.7494      2.00000
    284     -33.7445      2.00000
    285     -33.7390      2.00000
    286     -33.7281      2.00000
    287     -33.7223      2.00000
    288     -33.7075      2.00000
    289     -12.9210      2.00000
    290      -5.3023      2.00000
    291      -4.3955      2.00000
    292      -4.0834      2.00000
    293      -3.1546      2.00000
    294      -3.0806      2.00000
    295      -3.0730      2.00000
    296      -3.0644      2.00000
    297      -3.0596      2.00000
    298      -2.7479      2.00000
    299      -2.6411      2.00000
    300      -2.6172      2.00000
    301      -2.6051      2.00000
    302      -2.4677      2.00000
    303      -2.2133      2.00000
    304      -2.1794      2.00000
    305      -2.1677      2.00000
    306      -2.1598      2.00000
    307      -2.0999      2.00000
    308      -2.0921      2.00000
    309      -2.0891      2.00000
    310      -2.0218      2.00000
    311      -1.7574      2.00000
    312      -1.7442      2.00000
    313      -1.7354      2.00000
    314      -1.7273      2.00000
    315      -1.6766      2.00000
    316      -1.6410      2.00000
    317      -1.4983      2.00000
    318      -1.2782      2.00000
    319      -1.2350      2.00000
    320      -1.2237      2.00000
    321      -1.2147      2.00000
    322      -1.2051      2.00000
    323      -1.2029      2.00000
    324      -1.1921      2.00000
    325      -1.1265      2.00000
    326      -1.1050      2.00000
    327      -0.9832      2.00000
    328      -0.9670      2.00000
    329      -0.9548      2.00000
    330      -0.9453      2.00000
    331      -0.8994      2.00000
    332      -0.8042      2.00000
    333      -0.7551      2.00000
    334      -0.7534      2.00000
    335      -0.7204      2.00000
    336      -0.5757      2.00000
    337      -0.5239      2.00000
    338      -0.4832      2.00000
    339      -0.4792      2.00000
    340      -0.4276      2.00000
    341      -0.4240      2.00000
    342      -0.4064      2.00000
    343      -0.4060      2.00000
    344      -0.3915      2.00000
    345      -0.3145      2.00000
    346      -0.2863      2.00000
    347      -0.2850      2.00000
    348      -0.2803      2.00000
    349      -0.2688      2.00000
    350      -0.2578      2.00000
    351      -0.2534      2.00000
    352      -0.2532      2.00000
    353      -0.2508      2.00000
    354      -0.2301      2.00000
    355      -0.1541      2.00000
    356      -0.1369      2.00000
    357      -0.1263      2.00000
    358      -0.1165      2.00000
    359      -0.1133      2.00000
    360      -0.1068      2.00000
    361      -0.0987      2.00000
    362      -0.0843      2.00000
    363       0.0976      2.00000
    364       0.1495      2.00000
    365       0.1601      2.00000
    366       0.2299      2.00000
    367       0.3737      2.00000
    368       0.4343      2.00000
    369       0.4521      2.00000
    370       0.4635      2.00000
    371       0.5048      2.00000
    372       0.6673      2.00000
    373       0.6784      2.00000
    374       0.6849      2.00000
    375       0.7023      2.00000
    376       0.7219      2.00000
    377       0.7302      2.00000
    378       0.7503      2.00000
    379       0.7590      2.00000
    380       0.7704      2.00000
    381       0.7742      2.00000
    382       0.7821      2.00000
    383       0.7841      2.00000
    384       0.7963      2.00000
    385       0.8283      2.00000
    386       0.8436      2.00000
    387       0.8549      2.00000
    388       0.8647      2.00000
    389       0.8887      2.00000
    390       0.8960      2.00000
    391       0.9057      2.00000
    392       0.9175      2.00000
    393       0.9247      2.00000
    394       0.9402      2.00000
    395       0.9669      2.00000
    396       0.9749      2.00000
    397       0.9937      2.00000
    398       1.0055      2.00000
    399       1.0263      2.00000
    400       1.0355      2.00000
    401       1.0447      2.00000
    402       1.0757      2.00000
    403       1.1112      2.00000
    404       1.1172      2.00000
    405       1.1421      2.00000
    406       1.2296      2.00000
    407       1.2489      2.00000
    408       1.2546      2.00000
    409       1.2653      2.00000
    410       1.2821      2.00000
    411       1.2955      2.00000
    412       1.2997      2.00000
    413       1.3246      2.00000
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    415       1.3859      2.00000
    416       1.3967      2.00000
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    421       1.4448      2.00000
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    425       1.5519      2.00000
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    430       1.6567      2.00000
    431       1.6602      2.00000
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    433       1.7156      2.00000
    434       1.7220      2.00000
    435       1.7401      2.00000
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    437       1.7587      2.00000
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    439       1.7771      2.00000
    440       1.7870      2.00000
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    442       1.8949      2.00000
    443       1.9134      2.00000
    444       1.9420      2.00000
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    446       1.9692      2.00000
    447       2.0010      2.00000
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    450       2.0720      2.00000
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    452       2.1010      2.00000
    453       2.1221      2.00000
    454       2.1711      2.00000
    455       2.2524      2.00000
    456       2.2718      2.00000
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    458       2.3003      2.00000
    459       2.3472      2.00000
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    461       2.3868      2.00000
    462       2.4010      2.00000
    463       2.4152      2.00000
    464       2.4271      2.00000
    465       2.4376      2.00000
    466       2.4550      2.00000
    467       2.5714      2.00000
    468       2.6087      2.00000
    469       2.6603      2.00000
    470       2.6947      2.00000
    471       2.7241      2.00000
    472       2.7322      2.00000
    473       2.7350      2.00000
    474       2.7440      2.00000
    475       2.7596      2.00000
    476       2.7830      2.00000
    477       2.7937      2.00000
    478       2.8116      2.00000
    479       2.8433      2.00000
    480       2.8676      2.00000
    481       2.9014      2.00000
    482       2.9255      2.00000
    483       2.9336      2.00000
    484       2.9658      2.00000
    485       2.9882      2.00000
    486       3.0029      2.00000
    487       3.0350      2.00000
    488       3.0650      2.00000
    489       3.0855      2.00000
    490       3.2174      2.00005
    491       3.2332      2.00008
    492       3.2403      2.00010
    493       3.2634      2.00020
    494       3.2772      2.00029
    495       3.3966      2.00496
    496       3.4587      2.01546
    497       3.4731      2.01943
    498       3.4939      2.02629
    499       3.5253      2.03911
    500       3.5733      2.06069
    501       3.5945      2.06791
    502       3.6010      2.06940
    503       3.6633      2.04747
    504       3.7886      1.56851
    505       3.7942      1.53023
    506       3.8268      1.28263
    507       3.8840      0.80471
    508       3.9268      0.47329
    509       3.9377      0.39892
    510       3.9511      0.31482
    511       3.9590      0.26964
    512       3.9801      0.16298
    513       3.9877      0.13005
    514       4.0139      0.03835
    515       4.0318     -0.00582
    516       4.0449     -0.02971
    517       4.1352     -0.06547
    518       4.1400     -0.06380
    519       4.1689     -0.05161
    520       4.1912     -0.04133
    521       4.2065     -0.03464
    522       4.2335     -0.02419
    523       4.2337     -0.02415
    524       4.2340     -0.02404
    525       4.2345     -0.02386
    526       4.2496     -0.01907
    527       4.3052     -0.00731
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 k-point    23 :       0.2000    0.2000    0.3333
  band No.  band energies     occupation 
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    522       4.4716     -0.00014
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    263     -33.8625      2.00000
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    287     -33.7300      2.00000
    288     -33.7079      2.00000
    289     -12.9210      2.00000
    290      -4.5156      2.00000
    291      -4.0855      2.00000
    292      -4.0664      2.00000
    293      -4.0606      2.00000
    294      -3.6973      2.00000
    295      -3.6529      2.00000
    296      -3.3000      2.00000
    297      -3.2936      2.00000
    298      -2.9160      2.00000
    299      -2.6757      2.00000
    300      -2.4697      2.00000
    301      -2.2873      2.00000
    302      -2.1563      2.00000
    303      -1.9254      2.00000
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    305      -1.8522      2.00000
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    311      -1.5023      2.00000
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    313      -1.4579      2.00000
    314      -1.4008      2.00000
    315      -1.3803      2.00000
    316      -1.3635      2.00000
    317      -1.3000      2.00000
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    319      -1.2395      2.00000
    320      -1.2320      2.00000
    321      -1.2292      2.00000
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    323      -1.1374      2.00000
    324      -1.1165      2.00000
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    349      -0.3559      2.00000
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    372       0.4541      2.00000
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    377       0.5341      2.00000
    378       0.5392      2.00000
    379       0.5544      2.00000
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    398       0.9265      2.00000
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    400       0.9789      2.00000
    401       1.0154      2.00000
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    403       1.0742      2.00000
    404       1.1043      2.00000
    405       1.1372      2.00000
    406       1.1456      2.00000
    407       1.1862      2.00000
    408       1.2242      2.00000
    409       1.2317      2.00000
    410       1.2444      2.00000
    411       1.2714      2.00000
    412       1.3127      2.00000
    413       1.3308      2.00000
    414       1.3550      2.00000
    415       1.3583      2.00000
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    420       1.4245      2.00000
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    422       1.4683      2.00000
    423       1.5205      2.00000
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    426       1.5469      2.00000
    427       1.5590      2.00000
    428       1.5739      2.00000
    429       1.5818      2.00000
    430       1.5996      2.00000
    431       1.6284      2.00000
    432       1.6973      2.00000
    433       1.7202      2.00000
    434       1.7377      2.00000
    435       1.7616      2.00000
    436       1.7773      2.00000
    437       1.7909      2.00000
    438       1.8014      2.00000
    439       1.8116      2.00000
    440       1.8225      2.00000
    441       1.8343      2.00000
    442       1.8557      2.00000
    443       1.8672      2.00000
    444       1.9036      2.00000
    445       1.9396      2.00000
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    447       1.9820      2.00000
    448       1.9961      2.00000
    449       2.0014      2.00000
    450       2.0204      2.00000
    451       2.0881      2.00000
    452       2.0998      2.00000
    453       2.1092      2.00000
    454       2.1217      2.00000
    455       2.1365      2.00000
    456       2.1595      2.00000
    457       2.1796      2.00000
    458       2.1954      2.00000
    459       2.2185      2.00000
    460       2.2490      2.00000
    461       2.2699      2.00000
    462       2.2902      2.00000
    463       2.3015      2.00000
    464       2.3376      2.00000
    465       2.3450      2.00000
    466       2.3580      2.00000
    467       2.3828      2.00000
    468       2.5261      2.00000
    469       2.5463      2.00000
    470       2.5789      2.00000
    471       2.6287      2.00000
    472       2.6388      2.00000
    473       2.6556      2.00000
    474       2.6945      2.00000
    475       2.7289      2.00000
    476       2.8696      2.00000
    477       2.9286      2.00000
    478       2.9963      2.00000
    479       3.0386      2.00000
    480       3.1034      2.00000
    481       3.1240      2.00000
    482       3.2076      2.00004
    483       3.2267      2.00007
    484       3.2838      2.00035
    485       3.3106      2.00070
    486       3.3439      2.00158
    487       3.3715      2.00294
    488       3.4010      2.00543
    489       3.4349      2.01030
    490       3.4494      2.01326
    491       3.4767      2.02051
    492       3.4845      2.02301
    493       3.4899      2.02486
    494       3.5184      2.03607
    495       3.5238      2.03845
    496       3.5281      2.04036
    497       3.5297      2.04106
    498       3.5983      2.06884
    499       3.6043      2.06997
    500       3.6280      2.06967
    501       3.6395      2.06584
    502       3.6585      2.05246
    503       3.6941      1.99619
    504       3.7097      1.95534
    505       3.7125      1.94686
    506       3.7341      1.86876
    507       3.7548      1.77176
    508       3.8181      1.35170
    509       3.8566      1.03497
    510       3.9083      0.60987
    511       3.9548      0.29315
    512       3.9924      0.11109
    513       4.0024      0.07437
    514       4.0513     -0.03907
    515       4.1645     -0.05360
    516       4.1806     -0.04617
    517       4.2149     -0.03115
    518       4.2937     -0.00906
    519       4.3023     -0.00772
    520       4.3401     -0.00363
    521       4.3884     -0.00122
    522       4.4343     -0.00038
    523       4.4869     -0.00009
    524       4.5622     -0.00001
    525       4.6074     -0.00000
    526       4.6623     -0.00000
    527       4.6805     -0.00000
    528       4.7063     -0.00000
    529       4.7555     -0.00000
    530       4.7609     -0.00000
    531       4.7977     -0.00000
    532       4.8236     -0.00000
    533       4.9400     -0.00000
    534       4.9853     -0.00000
    535       5.0078     -0.00000
    536       5.0188     -0.00000
    537       5.0327     -0.00000
    538       5.0648     -0.00000
    539       5.0704     -0.00000
    540       5.0938     -0.00000
    541       5.1290     -0.00000
    542       5.1495     -0.00000
    543       5.1577     -0.00000
    544       5.1729     -0.00000
    545       5.1933     -0.00000
    546       5.2353     -0.00000
    547       5.2524     -0.00000
    548       5.2961     -0.00000
    549       5.3230     -0.00000
    550       5.3628     -0.00000
    551       5.3910     -0.00000
    552       5.4014     -0.00000
    553       5.4114     -0.00000
    554       5.4261     -0.00000
    555       5.4403     -0.00000
    556       5.4609     -0.00000
    557       5.4715     -0.00000
    558       5.4868     -0.00000
    559       5.5035     -0.00000
    560       5.5135     -0.00000
    561       5.5418     -0.00000
    562       5.5584     -0.00000
    563       5.5733     -0.00000
    564       5.6163     -0.00000
    565       5.6268     -0.00000
    566       5.6453     -0.00000
    567       5.6600     -0.00000
    568       5.6652     -0.00000
    569       5.6853     -0.00000
    570       5.7108     -0.00000
    571       5.7179     -0.00000
    572       5.7557     -0.00000
    573       5.7623     -0.00000
    574       5.7753     -0.00000
    575       5.7994     -0.00000
    576       5.8143     -0.00000
    577       5.8229     -0.00000
    578       5.8420     -0.00000
    579       5.8578     -0.00000
    580       5.8903     -0.00000
    581       5.9248     -0.00000
    582       5.9579     -0.00000
    583       5.9945     -0.00000
    584       6.0513     -0.00000
    585       6.0891     -0.00000
    586       6.0978     -0.00000
    587       6.1133     -0.00000
    588       6.1267     -0.00000
    589       6.1507     -0.00000
    590       6.1787     -0.00000
    591       6.2067     -0.00000
    592       6.2250     -0.00000
    593       6.2463     -0.00000
    594       6.2581     -0.00000
    595       6.2842     -0.00000
    596       6.2963     -0.00000
    597       6.3098     -0.00000
    598       6.3168     -0.00000
    599       6.3354     -0.00000
    600       6.3670     -0.00000
    601       6.3746     -0.00000
    602       6.3995     -0.00000
    603       6.4062     -0.00000
    604       6.4178     -0.00000
    605       6.4529     -0.00000
    606       6.4701     -0.00000
    607       6.4996     -0.00000
    608       6.5732     -0.00000
    609       6.5803     -0.00000
    610       6.5965     -0.00000
    611       6.6065     -0.00000
    612       6.6397     -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
-28.637  13.159   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.159   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.309   0.000   0.000   9.136  -0.000  -0.000
  0.063   0.007   0.000 -28.422   0.001  -0.000   9.207  -0.001
 -0.000   0.000   0.000   0.001 -28.311  -0.000  -0.001   9.137
 -0.000  -0.000   9.136  -0.000  -0.000   5.413   0.000   0.000
 -0.026  -0.020  -0.000   9.207  -0.001   0.000   5.395   0.000
  0.000   0.000  -0.000  -0.001   9.137   0.000   0.000   5.413
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.001   0.000  -0.158   0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.045   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.204   0.002  -0.003   0.001   0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.002   4.021   0.000  -0.003   0.001  -0.000  -1.875   0.000
 -0.031  -0.158  -0.000   0.004   0.000   0.000   0.288   0.000  -0.003   0.000   3.672  -0.000   0.001   0.001   0.000  -1.845
  0.001   0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003  -0.000   4.017   0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.001   0.001   4.311   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.045  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461795.62809461793.84647************   -12.90449    19.93903   -25.59723
  Hartree494955.50454494911.29999************    13.80439    18.05793    -5.38021
  E(xc)   -4794.97017 -4794.83418 -4800.42615    -0.21598     0.05314    -0.08269
  Local  ************************************    -8.98652   -39.59615    30.21489
  n-local   -94.37451   -91.91196  -129.70136    -0.19683     1.87209    -0.72563
  augment  4735.04700  4735.32039  4719.57661    -0.25880    -0.17986     0.03571
  Kinetic 12691.89190 12686.25873 12683.93304    10.32642     0.43847     0.83485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.1983358    -45.4910561    -15.5497523      1.5682023      0.5846475     -0.7003123
  in kB      -32.1781264    -32.3865233    -11.0703610      1.1164529      0.4162291     -0.4985745
  external PRESSURE =     -25.2116702 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E+00 0.127E-01 0.578E+04   0.114E+00 0.914E-02 -.577E+04   -.259E-02 -.612E-02 -.634E+01   0.549E-02 0.433E-02 -.486E-02
   0.700E+00 0.207E+03 -.575E+04   -.886E+00 -.205E+03 0.574E+04   0.107E+00 -.211E+01 0.514E+01   0.190E-01 0.253E-01 -.265E-02
   -.659E+00 -.222E+00 0.260E+04   0.609E+00 0.232E+00 -.260E+04   0.824E-02 0.637E-02 -.547E+00   0.489E-02 0.308E-02 0.249E-01
   -.800E+01 0.618E+01 -.249E+04   0.814E+01 -.625E+01 0.249E+04   -.963E-01 0.110E+00 0.724E+00   0.342E-02 0.148E-01 0.178E-01
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 -----------------------------------------------------------------------------------------------
   -.206E+01 0.131E+01 0.487E+01   0.187E-11 0.867E-12 -.296E-11   0.208E+01 -.127E+01 -.597E+01   -.537E-02 -.620E-02 0.116E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.009917      0.019564      1.640450
      2.35042      2.65930     17.78136        -0.059803     -0.007708      0.245486
      0.79509      0.79509      9.97546        -0.037456      0.019538     -0.033126
      2.38949      2.40254     14.71660         0.049204      0.059164      0.185623
      0.80727      0.79295     13.14006        -0.016782      0.008379      0.005355
      2.38528      2.38528     11.56565         0.052765      0.056520     -0.153417
      0.84465      0.78610     16.30223         0.028572     -0.089220     -0.003486
      2.38528      2.38528      8.38528         0.008033      0.000581     -1.655063
      0.79509      3.97546      6.79509         0.038945     -0.026847      1.630441
      2.30567      5.36334     17.94672         0.034774     -0.029747     -0.299872
      0.79509      3.97546      9.97546         0.009928      0.013547     -0.072810
      2.40062      5.56752     14.74155        -0.000698     -0.009607      0.194588
      0.79462      3.98354     13.14103        -0.007979     -0.018003      0.023450
      2.38528      5.56565     11.56565         0.045364     -0.007038     -0.089839
      0.72933      3.98405     16.30895         0.133200      0.100678     -0.059594
      2.38528      5.56565      8.38528        -0.008170     -0.004423     -1.641005
      0.79509      7.15583      6.79509        -0.020672     -0.014308      1.627997
      2.38121      8.64430     17.74276        -0.131212     -0.079968      0.095699
      0.79509      7.15583      9.97546        -0.006123     -0.003274     -0.003808
      2.39692      8.72134     14.69006         0.015326     -0.059544      0.137718
      0.80444      7.15121     13.14398        -0.038734      0.032989      0.044193
      2.38528      8.74602     11.56565         0.061419     -0.074989     -0.381671
      0.81797      7.14453     16.35686         0.092718     -0.052589     -0.029161
      2.38528      8.74602      8.38528         0.007623     -0.004529     -1.650450
      3.97546      0.79509      6.79509        -0.013298      0.036045      1.637296
      5.46807      2.20327     17.75715        -0.143759      0.141502      0.121495
      3.97546      0.79509      9.97546         0.032051      0.001098      0.026701
      5.55905      2.39232     14.69691        -0.015149      0.064418      0.186851
      3.97194      0.79007     13.14677         0.036222      0.018140      0.008041
      5.56565      2.38528     11.56565        -0.034124      0.020636     -0.296262
      3.93853      0.75796     16.33945         0.075923     -0.004118     -0.064969
      5.56565      2.38528      8.38528        -0.003015     -0.011796     -1.660941
      3.97546      3.97546      6.79509        -0.027158      0.001912      1.629734
      5.58525      5.55526     17.94867        -0.252009      0.026183     -0.501410
      3.97546      3.97546      9.97546        -0.019042     -0.008641     -0.078382
      5.58926      5.57210     14.72978        -0.067694     -0.024719      0.114156
      3.97831      3.98023     13.14898         0.020440     -0.012525      0.007932
      5.56565      5.56565     11.56565         0.058647      0.003018     -0.214492
      4.02067      3.97646     16.33663        -0.125491      0.118615      0.027944
      5.56565      5.56565      8.38528         0.003416      0.016003     -1.625462
      3.97546      7.15583      6.79509         0.006195     -0.034634      1.633065
      5.73986      8.84390     17.75557         0.219806      0.029613      0.275838
      3.97546      7.15583      9.97546         0.020528      0.007037     -0.009594
      5.56553      8.74343     14.70911        -0.028221     -0.085002      0.229154
      3.98021      7.14901     13.14739         0.015563      0.025787      0.059637
      5.56565      8.74602     11.56565        -0.047565     -0.016910     -0.225788
      4.01665      7.13741     16.39272        -0.141772     -0.180463      0.079407
      5.56565      8.74602      8.38528         0.002560     -0.001014     -1.611106
      7.15583      0.79509      6.79509         0.009749     -0.002909      1.643718
      8.84634      2.19903     17.76004         0.279706     -0.066439      0.223293
      7.15583      0.79509      9.97546        -0.008273     -0.032417     -0.090911
      8.74825      2.38963     14.68365         0.027266      0.039905      0.272040
      7.15423      0.80021     13.13804        -0.009811     -0.014270     -0.083258
      8.74602      2.38528     11.56565         0.014091      0.027681     -0.332374
      7.14384      0.83258     16.26079         0.002055      0.075661      0.038346
      8.74602      2.38528      8.38528         0.011597      0.006391     -1.669439
      7.15583      3.97546      6.79509        -0.001072     -0.018201      1.637044
      8.73586      5.63322     17.72434         0.246252     -0.122807      0.143447
      7.15583      3.97546      9.97546        -0.012061      0.009694      0.090333
      8.74094      5.57532     14.69791        -0.054093     -0.009744      0.100021
      7.15092      3.98459     13.14689         0.022063     -0.032585      0.039177
      8.74602      5.56565     11.56565        -0.024208     -0.005365     -0.348592
      7.14521      3.99412     16.38361        -0.094420     -0.045013      0.097643
      8.74602      5.56565      8.38528        -0.000202      0.015505     -1.629581
      7.15583      7.15583      6.79509         0.002419      0.020760      1.635688
      8.67946      8.97256     17.77359        -0.224796      0.016108      0.211737
      7.15583      7.15583      9.97546        -0.005533     -0.002792     -0.097121
      8.76354      8.75571     14.70260        -0.027506     -0.084772      0.251701
      7.15992      7.15557     13.13661        -0.003227      0.028661      0.062071
      8.74602      8.74602     11.56565         0.062365     -0.004966     -0.194656
      7.19030      7.16374     16.33296        -0.111357      0.049673      0.019235
      8.74602      8.74602      8.38528        -0.002940     -0.000803     -1.630311
      2.34266      5.80709     19.65883        -0.106315      0.111085      0.033922
      5.76234      4.76349     20.54267        -0.288777      0.246845     -0.596573
      4.74642      6.07111     20.44403        -0.185905     -0.088313     -0.246601
      5.28056      5.40286     19.87513         0.669552     -0.075923      0.913458
 -----------------------------------------------------------------------------------
    total drift:                                0.011385      0.032997      0.056414


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.4661727999 eV

  energy  without entropy=     -906.5248151245  energy(sigma->0) =     -906.48572024
 
 d Force = 0.2264568E-01[ 0.696E-03, 0.446E-01]  d Energy = 0.2355327E-01-0.908E-03
 d Force =-0.1665552E+03[-0.168E+03,-0.166E+03]  d Ewald  =-0.1665513E+03-0.392E-02


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




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




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




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



 eigenvalue-minimisations  : 46716
 total energy-change (2. order) : 0.4098761E+00  (-0.2722275E+01)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8123579 magnetization 

  free energy =  -0.906056288912E+03  energy without entropy=  -0.906116410452E+03


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------



 eigenvalue-minimisations  : 46804
 total energy-change (2. order) :-0.5019537E+00  (-0.5183938E+00)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8165753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.6311

  free energy =  -0.906558242585E+03  energy without entropy=  -0.906594574554E+03


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------



 eigenvalue-minimisations  : 63552
 total energy-change (2. order) :-0.1550603E+00  (-0.7375062E-01)
 number of electron    1015.9998837 magnetization 
 augmentation part      306.8145483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4392
  0.7791  0.0994

  free energy =  -0.906713302908E+03  energy without entropy=  -0.906791043282E+03


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------



 eigenvalue-minimisations  : 61944
 total energy-change (2. order) : 0.1983405E+00  (-0.5231511E-01)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8279465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  1.0041  1.0041  0.0909

  free energy =  -0.906514962414E+03  energy without entropy=  -0.906571687397E+03


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




----------------------------------------- Iteration   20(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58072
 total energy-change (2. order) :-0.6683977E-02  (-0.6729456E-02)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8157357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  1.5778  0.9903  0.0903  0.3020

  free energy =  -0.906521646392E+03  energy without entropy=  -0.906580257865E+03


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




----------------------------------------- Iteration   20(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59560
 total energy-change (2. order) : 0.5906439E-02  (-0.4799089E-02)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8280957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  1.7182  0.9502  0.0905  0.3791  0.2791

  free energy =  -0.906515739953E+03  energy without entropy=  -0.906572672563E+03


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




----------------------------------------- Iteration   20(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58488
 total energy-change (2. order) : 0.3936414E-02  (-0.1366337E-02)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8218122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.8450  0.9541  0.9541  0.0904  0.3874  0.2390

  free energy =  -0.906511803539E+03  energy without entropy=  -0.906570181249E+03


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




----------------------------------------- Iteration   20(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57688
 total energy-change (2. order) : 0.7539900E-05  (-0.2433155E-03)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8239589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  1.8975  1.2175  1.2175  0.5857  0.0904  0.3431  0.2354

  free energy =  -0.906511795999E+03  energy without entropy=  -0.906570044006E+03


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




----------------------------------------- Iteration   20(   9)  ---------------------------------------



 eigenvalue-minimisations  : 56984
 total energy-change (2. order) : 0.3318291E-04  (-0.1638558E-03)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8235984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1801  1.2336  1.2336  0.6465  0.0904  0.2363  0.3701  0.3701

  free energy =  -0.906511762816E+03  energy without entropy=  -0.906569996401E+03


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




----------------------------------------- Iteration   20(  10)  ---------------------------------------



 eigenvalue-minimisations  : 56816
 total energy-change (2. order) : 0.6860157E-04  (-0.6209889E-04)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8235518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.3820  1.1762  1.1762  0.6697  0.6697  0.0904  0.3698  0.2354  0.3052

  free energy =  -0.906511694215E+03  energy without entropy=  -0.906569912228E+03


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




----------------------------------------- Iteration   20(  11)  ---------------------------------------



 eigenvalue-minimisations  : 56256
 total energy-change (2. order) : 0.9476731E-05  (-0.2302943E-04)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8234538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.5127  1.2132  1.2132  0.8933  0.8933  0.0904  0.3952  0.3421  0.2360  0.2667

  free energy =  -0.906511684738E+03  energy without entropy=  -0.906569841340E+03


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




----------------------------------------- Iteration   20(  12)  ---------------------------------------



 eigenvalue-minimisations  : 46496
 total energy-change (2. order) :-0.3159192E-05  (-0.7510921E-05)
 number of electron    1015.9998836 magnetization 
 augmentation part      306.8234538 magnetization 

  free energy =  -0.906511687897E+03  energy without entropy=  -0.906569756402E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1311       2 -68.0900       3 -68.2068       4 -68.2302       5 -68.1726
       6 -68.1759       7 -68.1076       8 -68.0928       9 -68.1349      10 -68.0074
      11 -68.2101      12 -68.2143      13 -68.1720      14 -68.1659      15 -68.0590
      16 -68.0985      17 -68.1327      18 -68.1158      19 -68.2088      20 -68.2103
      21 -68.1731      22 -68.1698      23 -68.0897      24 -68.0917      25 -68.1298
      26 -68.0575      27 -68.2041      28 -68.2096      29 -68.1621      30 -68.1664
      31 -68.1023      32 -68.0951      33 -68.1403      34 -68.2661      35 -68.2155
      36 -68.1882      37 -68.1897      38 -68.1596      39 -68.0468      40 -68.0990
      41 -68.1343      42 -68.1127      43 -68.2133      44 -68.2281      45 -68.1844
      46 -68.1619      47 -68.1163      48 -68.0999      49 -68.1443      50 -68.0674
      51 -68.2126      52 -68.2061      53 -68.1787      54 -68.1681      55 -68.0469
      56 -68.0930      57 -68.1297      58 -68.0483      59 -68.1974      60 -68.2012
      61 -68.1613      62 -68.1612      63 -68.0886      64 -68.0951      65 -68.1389
      66 -68.1363      67 -68.2144      68 -68.2241      69 -68.1852      70 -68.1634
      71 -68.0905      72 -68.0982      73 -31.4191      74 -36.0599      75 -35.8069
      76 -65.5429
 
 
 
 E-fermi :   3.8524     XC(G=0):  -7.9913     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2467      2.00000
      2     -70.2165      2.00000
      3     -70.2093      2.00000
      4     -70.2006      2.00000
      5     -70.1937      2.00000
      6     -70.1921      2.00000
      7     -70.1885      2.00000
      8     -70.1823      2.00000
      9     -70.1793      2.00000
     10     -70.1772      2.00000
     11     -70.1744      2.00000
     12     -70.1703      2.00000
     13     -70.1690      2.00000
     14     -70.1650      2.00000
     15     -70.1619      2.00000
     16     -70.1616      2.00000
     17     -70.1590      2.00000
     18     -70.1552      2.00000
     19     -70.1527      2.00000
     20     -70.1447      2.00000
     21     -70.1362      2.00000
     22     -70.1315      2.00000
     23     -70.1287      2.00000
     24     -70.1276      2.00000
     25     -70.1253      2.00000
     26     -70.1246      2.00000
     27     -70.1192      2.00000
     28     -70.1178      2.00000
     29     -70.1152      2.00000
     30     -70.1041      2.00000
     31     -70.1002      2.00000
     32     -70.0986      2.00000
     33     -70.0968      2.00000
     34     -70.0953      2.00000
     35     -70.0918      2.00000
     36     -70.0901      2.00000
     37     -70.0875      2.00000
     38     -70.0860      2.00000
     39     -70.0828      2.00000
     40     -70.0815      2.00000
     41     -70.0814      2.00000
     42     -70.0787      2.00000
     43     -70.0771      2.00000
     44     -70.0750      2.00000
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     47     -70.0646      2.00000
     48     -70.0633      2.00000
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     56     -70.0316      2.00000
     57     -70.0296      2.00000
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     60     -70.0243      2.00000
     61     -70.0221      2.00000
     62     -70.0211      2.00000
     63     -70.0192      2.00000
     64     -70.0109      2.00000
     65     -70.0039      2.00000
     66     -69.9965      2.00000
     67     -69.9930      2.00000
     68     -69.9767      2.00000
     69     -69.9718      2.00000
     70     -69.9579      2.00000
     71     -69.9458      2.00000
     72     -69.9310      2.00000
     73     -35.0257      2.00000
     74     -35.0066      2.00000
     75     -34.9997      2.00000
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     92     -34.8278      2.00000
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     96     -34.8090      2.00000
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     98     -34.8058      2.00000
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    120     -34.6706      2.00000
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    175     -34.3001      2.00000
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    180     -34.2730      2.00000
    181     -34.2656      2.00000
    182     -34.2615      2.00000
    183     -34.2590      2.00000
    184     -34.2574      2.00000
    185     -34.2526      2.00000
    186     -34.2515      2.00000
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    189     -34.2248      2.00000
    190     -34.2233      2.00000
    191     -34.2186      2.00000
    192     -34.2183      2.00000
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    194     -34.2055      2.00000
    195     -34.1939      2.00000
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    198     -34.1638      2.00000
    199     -34.1538      2.00000
    200     -34.1533      2.00000
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    203     -34.1417      2.00000
    204     -34.1394      2.00000
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    209     -34.1163      2.00000
    210     -34.1106      2.00000
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    236     -33.9913      2.00000
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 k-point    17 :      -0.2000    0.0000    0.3333
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    484       3.2669      2.00028
    485       3.2888      2.00050
    486       3.3304      2.00140
    487       3.3529      2.00234
    488       3.3891      2.00505
    489       3.4196      2.00909
    490       3.4385      2.01268
    491       3.4667      2.02001
    492       3.4757      2.02288
    493       3.4817      2.02492
    494       3.5044      2.03366
    495       3.5148      2.03814
    496       3.5180      2.03954
    497       3.5192      2.04008
    498       3.5888      2.06856
    499       3.5955      2.06989
    500       3.6197      2.06966
    501       3.6277      2.06731
    502       3.6482      2.05435
    503       3.6815      2.00552
    504       3.6989      1.96259
    505       3.7042      1.94677
    506       3.7306      1.84803
    507       3.7429      1.79023
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    509       3.8569      0.96218
    510       3.9060      0.56424
    511       3.9602      0.21879
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    513       3.9995      0.05676
    514       4.0570     -0.05472
    515       4.1614     -0.05122
    516       4.1812     -0.04211
    517       4.2400     -0.01945
    518       4.2848     -0.00915
    519       4.2971     -0.00728
    520       4.3404     -0.00301
    521       4.3896     -0.00097
    522       4.4311     -0.00033
    523       4.4828     -0.00008
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--------------------------------------------------------------------------------------------------------


 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
-28.637  13.161   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.161   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.314   0.000   0.000   9.139  -0.000  -0.000
  0.063   0.007   0.000 -28.427   0.001  -0.000   9.210  -0.001
 -0.000   0.000   0.000   0.001 -28.315  -0.000  -0.001   9.140
 -0.000  -0.000   9.139  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.210  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.140   0.000   0.000   5.412
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.204   0.002  -0.003   0.001   0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.002   4.021   0.000  -0.003   0.002  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.003   0.000   3.671  -0.000   0.001   0.001   0.000  -1.845
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003  -0.000   4.017   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002   0.001   0.002   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.001   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.873  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461668.99746461683.75551************    -7.71346    27.86271    -9.74849
  Hartree494827.72857494788.95523************    19.86486    22.87108     3.39903
  E(xc)   -4795.01051 -4794.86593 -4800.47454    -0.22056     0.06523    -0.06646
  Local  ************************************   -21.17325   -52.86909     6.16871
  n-local   -94.56656   -91.69823  -129.99642    -0.17390     2.27596    -0.55742
  augment  4735.08308  4735.32923  4719.62253    -0.18224    -0.24194     0.00207
  Kinetic 12691.49585 12686.15288 12684.84515    10.80569     0.42156     0.68354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.2365718    -44.9134523    -15.6329528      1.2071483      0.3855124     -0.1190146
  in kB      -32.2053479    -31.9753089    -11.1295941      0.8594071      0.2744585     -0.0847303
  external PRESSURE =     -25.1034169 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+00 0.226E-01 0.578E+04   0.140E+00 -.134E-02 -.577E+04   -.157E-02 -.608E-02 -.635E+01   0.442E-02 0.679E-02 -.211E-02
   -.203E+01 0.232E+03 -.575E+04   0.176E+01 -.230E+03 0.574E+04   0.195E+00 -.235E+01 0.493E+01   0.120E-01 -.231E-01 0.575E-02
   -.901E+00 -.215E+00 0.260E+04   0.852E+00 0.224E+00 -.260E+04   0.875E-02 0.775E-02 -.536E+00   0.250E-02 0.387E-02 0.817E-04
   -.810E+01 0.904E+01 -.249E+04   0.825E+01 -.915E+01 0.249E+04   -.104E+00 0.144E+00 0.670E+00   -.106E-02 -.927E-02 0.329E-01
   -.541E+01 -.280E+01 -.790E+03   0.551E+01 0.280E+01 0.790E+03   -.107E+00 0.142E-01 -.321E-02   0.644E-02 0.272E-04 0.212E-01
   -.358E+01 -.334E+01 0.904E+03   0.363E+01 0.339E+01 -.905E+03   0.131E-01 -.129E-02 0.236E-01   -.662E-02 -.175E-02 0.193E-01
   -.850E+02 0.200E+02 -.421E+04   0.851E+02 -.201E+02 0.421E+04   -.136E+00 0.864E-01 -.966E+00   0.435E-01 -.283E-01 0.403E-01
   -.291E+00 -.229E+00 0.430E+04   0.309E+00 0.221E+00 -.430E+04   0.407E-02 0.960E-02 0.122E+01   -.159E-01 -.232E-02 -.283E-02
   -.991E-01 0.854E-02 0.578E+04   0.155E+00 -.328E-01 -.577E+04   -.138E-01 0.690E-02 -.633E+01   0.351E-02 -.116E-01 0.803E-03
   0.326E+02 -.147E+03 -.570E+04   -.337E+02 0.147E+03 0.570E+04   0.106E+01 0.359E+00 -.660E-01   0.167E-01 0.140E-01 0.474E-02
   -.159E+01 -.194E+00 0.260E+04   0.159E+01 0.199E+00 -.260E+04   0.127E-01 0.195E-01 -.513E+00   0.434E-02 -.506E-02 -.447E-03
   -.837E+01 -.164E+02 -.252E+04   0.848E+01 0.165E+02 0.252E+04   -.110E+00 -.149E+00 0.114E+00   0.420E-02 0.185E-02 0.273E-01
   -.138E+02 -.455E+01 -.789E+03   0.138E+02 0.460E+01 0.789E+03   0.565E-01 -.481E-01 -.492E-01   0.106E-01 -.788E-02 0.134E-01
   -.399E+01 0.399E+00 0.901E+03   0.400E+01 -.395E+00 -.901E+03   0.443E-01 0.175E-03 0.618E-01   -.504E-02 -.332E-02 0.160E-01
   0.533E+02 -.142E+01 -.415E+04   -.532E+02 0.174E+01 0.416E+04   -.252E-01 -.313E+00 -.113E+01   0.329E-01 -.144E-01 0.704E-02
   -.320E+00 0.352E-01 0.430E+04   0.324E+00 -.456E-01 -.430E+04   0.311E-02 0.100E-01 0.121E+01   -.125E-01 -.696E-02 0.648E-02
   -.183E+00 -.530E-01 0.578E+04   0.145E+00 0.340E-01 -.577E+04   0.878E-02 0.270E-03 -.634E+01   0.644E-02 0.476E-02 0.684E-03
   -.328E+01 -.651E+02 -.577E+04   0.320E+01 0.651E+02 0.576E+04   -.350E-01 0.328E-01 0.795E+01   0.160E-01 0.874E-02 0.146E-01
   -.118E+01 0.468E+00 0.260E+04   0.117E+01 -.459E+00 -.260E+04   0.452E-02 -.160E-01 -.496E+00   0.244E-02 0.104E-02 0.249E-02
   -.913E+01 0.122E+02 -.248E+04   0.918E+01 -.125E+02 0.248E+04   -.146E-01 0.162E+00 0.100E+01   0.195E-02 0.892E-02 0.468E-01
   -.424E+01 0.643E+01 -.801E+03   0.421E+01 -.645E+01 0.801E+03   -.120E-02 0.131E-01 -.579E-01   0.592E-02 0.800E-02 0.184E-01
   -.377E+01 0.329E+01 0.910E+03   0.383E+01 -.333E+01 -.911E+03   0.905E-02 -.398E-01 -.415E-01   -.490E-02 0.499E-02 0.203E-01
   0.426E+01 -.260E+02 -.428E+04   -.405E+01 0.257E+02 0.428E+04   -.259E+00 0.245E+00 -.104E+01   0.394E-01 0.437E-01 0.410E-01
   -.266E+00 0.160E+00 0.430E+04   0.290E+00 -.176E+00 -.430E+04   -.374E-04 0.246E-02 0.125E+01   -.160E-01 0.933E-02 0.109E-02
   0.131E+00 0.379E-01 0.578E+04   -.129E+00 0.145E-02 -.577E+04   0.925E-02 -.967E-02 -.634E+01   -.205E-01 0.755E-02 -.130E-02
   -.381E+02 -.403E+02 -.575E+04   0.376E+02 0.393E+02 0.574E+04   0.463E+00 0.117E+01 0.640E+01   -.338E-01 -.338E-01 0.108E-01
   0.438E+00 -.315E+00 0.260E+04   -.395E+00 0.310E+00 -.260E+04   0.717E-03 0.534E-02 -.492E+00   -.968E-02 0.276E-02 0.722E-02
   0.825E+01 -.133E+02 -.247E+04   -.828E+01 0.137E+02 0.247E+04   -.812E-02 -.312E+00 0.837E+00   -.142E-01 -.120E-01 0.207E-01
   0.359E+01 -.329E+01 -.802E+03   -.361E+01 0.329E+01 0.802E+03   0.365E-01 0.181E-01 -.812E-01   -.961E-02 -.256E-02 0.256E-01
   0.521E+01 -.203E+01 0.910E+03   -.524E+01 0.201E+01 -.911E+03   -.496E-02 0.325E-01 -.236E-01   -.368E-02 -.460E-02 0.172E-01
   0.732E+02 0.186E+02 -.427E+04   -.732E+02 -.189E+02 0.427E+04   0.168E+00 0.326E+00 -.923E+00   -.253E-01 -.358E-01 0.605E-01
   0.535E+00 -.181E+00 0.430E+04   -.538E+00 0.185E+00 -.430E+04   0.283E-02 -.140E-01 0.123E+01   -.380E-02 0.212E-03 0.830E-02
   0.106E+00 0.550E-01 0.578E+04   -.144E+00 -.359E-01 -.577E+04   0.204E-01 -.627E-02 -.632E+01   -.155E-01 -.838E-02 0.140E-02
   -.603E+02 -.304E+02 -.553E+04   0.604E+02 0.302E+02 0.553E+04   -.183E+00 0.261E+00 0.215E+01   -.347E-01 0.264E-01 -.192E-02
   0.860E+00 -.404E+00 0.260E+04   -.842E+00 0.398E+00 -.260E+04   -.263E-01 0.136E-01 -.509E+00   -.110E-01 -.350E-02 0.336E-02
   0.122E+02 -.864E+01 -.251E+04   -.121E+02 0.850E+01 0.251E+04   -.241E+00 0.106E+00 -.226E+00   -.150E-01 0.106E-01 0.194E-01
   0.729E+01 -.100E+02 -.797E+03   -.724E+01 0.100E+02 0.797E+03   -.267E-01 0.634E-02 0.536E-01   -.134E-01 -.533E-02 0.200E-01
   0.454E+01 -.707E+00 0.906E+03   -.448E+01 0.687E+00 -.906E+03   0.650E-02 0.258E-01 0.937E-02   -.275E-02 0.228E-02 0.152E-01
   -.380E+02 -.142E+02 -.417E+04   0.381E+02 0.147E+02 0.417E+04   -.263E+00 -.583E+00 -.128E+01   -.202E-01 -.706E-02 0.234E-01
   0.560E+00 0.464E-01 0.430E+04   -.549E+00 -.262E-01 -.430E+04   -.277E-02 0.531E-02 0.124E+01   -.607E-02 -.843E-02 0.175E-01
   0.171E+00 -.812E-01 0.578E+04   -.136E+00 0.345E-01 -.577E+04   -.748E-02 0.799E-02 -.633E+01   -.192E-01 0.796E-03 0.188E-02
   0.107E+03 0.504E+02 -.575E+04   -.106E+03 -.490E+02 0.575E+04   -.796E+00 -.139E+01 0.572E+01   -.330E-01 -.499E-02 0.169E-01
   0.608E+00 0.665E+00 0.260E+04   -.571E+00 -.634E+00 -.260E+04   -.969E-02 -.299E-01 -.496E+00   -.812E-02 0.699E-03 0.777E-02
   0.238E+02 0.224E+02 -.248E+04   -.243E+02 -.225E+02 0.248E+04   0.417E+00 0.633E-01 0.659E+00   -.104E-01 0.201E-02 0.405E-01
   0.105E+00 0.103E+02 -.809E+03   -.141E+00 -.103E+02 0.809E+03   0.324E-01 -.465E-02 0.101E+00   -.624E-02 0.799E-02 0.268E-01
   0.402E+01 0.205E+01 0.908E+03   -.408E+01 -.202E+01 -.908E+03   0.123E-01 -.421E-01 0.372E-02   0.218E-03 0.244E-02 0.225E-01
   0.139E+02 -.110E+02 -.431E+04   -.136E+02 0.103E+02 0.431E+04   -.451E+00 0.581E+00 -.118E+01   -.167E-01 0.430E-01 0.602E-01
   0.494E+00 0.145E+00 0.430E+04   -.502E+00 -.156E+00 -.430E+04   0.185E-01 0.280E-02 0.119E+01   -.521E-02 0.819E-02 0.187E-01
   0.150E-01 -.113E-01 0.578E+04   -.116E-01 -.886E-02 -.577E+04   -.854E-02 0.204E-02 -.630E+01   0.161E-01 0.106E-01 -.393E-03
   0.464E+02 -.126E+03 -.577E+04   -.456E+02 0.124E+03 0.577E+04   -.645E+00 0.177E+01 0.555E+01   0.281E-01 -.284E-01 0.551E-02
   0.557E+00 0.105E+00 0.260E+04   -.574E+00 -.128E+00 -.260E+04   0.285E-02 -.170E-01 -.552E+00   0.711E-02 0.107E-02 0.784E-02
   0.284E+01 -.178E+02 -.246E+04   -.285E+01 0.181E+02 0.246E+04   0.418E-01 -.204E+00 0.918E+00   0.161E-01 -.130E-01 0.102E-01
   0.184E+01 0.665E+01 -.774E+03   -.187E+01 -.662E+01 0.774E+03   0.286E-01 -.324E-01 -.402E-01   0.317E-02 -.762E-02 0.168E-01
   -.219E+01 -.184E+01 0.911E+03   0.221E+01 0.187E+01 -.912E+03   -.132E-01 -.806E-02 -.585E-01   0.102E-01 -.463E-02 0.152E-01
   0.210E+01 -.522E+02 -.409E+04   -.214E+01 0.526E+02 0.409E+04   0.694E-01 -.270E+00 -.119E+01   -.181E-01 -.300E-01 0.246E-01
   -.222E+00 -.135E+00 0.430E+04   0.230E+00 0.151E+00 -.430E+04   -.169E-01 -.570E-02 0.122E+01   0.197E-01 -.334E-02 -.207E-02
   -.847E-04 0.123E-01 0.578E+04   -.111E-01 -.384E-01 -.577E+04   -.199E-02 0.161E-01 -.635E+01   0.120E-01 -.103E-01 -.517E-03
   -.398E+01 0.345E+01 -.575E+04   0.442E+01 -.383E+01 0.574E+04   -.198E+00 0.194E+00 0.716E+01   0.128E-01 0.225E-01 0.117E-01
   0.732E+00 -.246E+00 0.260E+04   -.744E+00 0.248E+00 -.260E+04   -.633E-02 0.101E-01 -.530E+00   0.656E-02 -.349E-02 0.377E-02
   -.159E+01 -.372E+01 -.246E+04   0.134E+01 0.353E+01 0.246E+04   0.220E+00 0.158E+00 0.824E+00   0.105E-01 0.653E-02 0.457E-02
   0.292E+01 0.479E-01 -.800E+03   -.294E+01 -.429E-01 0.800E+03   0.317E-01 -.188E-01 -.483E-02   0.287E-02 -.431E-02 0.100E-01
   -.181E+01 -.698E+00 0.912E+03   0.181E+01 0.662E+00 -.912E+03   -.272E-01 0.349E-01 -.342E-01   0.781E-02 0.743E-03 0.123E-01
   -.168E+02 0.530E+02 -.433E+04   0.162E+02 -.524E+02 0.433E+04   0.556E+00 -.643E+00 -.117E+01   -.137E-01 -.786E-02 0.154E-01
   -.249E+00 0.303E-01 0.430E+04   0.229E+00 -.112E-01 -.430E+04   0.243E-02 0.551E-02 0.123E+01   0.186E-01 -.832E-02 0.901E-02
   -.718E-03 -.940E-02 0.578E+04   -.905E-02 0.470E-01 -.577E+04   -.228E-02 -.108E-01 -.630E+01   0.127E-01 -.265E-03 0.231E-02
   -.968E+02 0.132E+03 -.578E+04   0.958E+02 -.130E+03 0.577E+04   0.816E+00 -.169E+01 0.480E+01   0.127E-01 -.343E-02 0.114E-01
   0.819E+00 0.289E+00 0.260E+04   -.846E+00 -.309E+00 -.260E+04   0.125E-01 0.185E-01 -.532E+00   0.560E-02 0.235E-02 0.120E-01
   -.145E+02 0.241E+02 -.248E+04   0.148E+02 -.244E+02 0.248E+04   -.290E+00 0.154E+00 0.653E+00   0.850E-02 0.696E-02 0.255E-01
   0.588E+01 -.410E+01 -.790E+03   -.592E+01 0.405E+01 0.790E+03   0.168E-01 0.279E-01 0.119E+00   0.842E-03 0.119E-01 0.174E-01
   -.238E+01 0.120E+01 0.909E+03   0.246E+01 -.118E+01 -.909E+03   -.219E-01 -.265E-01 -.226E-01   0.457E-02 0.403E-02 0.196E-01
   0.267E+01 0.897E+01 -.423E+04   -.292E+01 -.943E+01 0.423E+04   0.265E+00 0.488E+00 -.108E+01   -.245E-01 0.360E-01 0.300E-01
   -.217E+00 0.131E+00 0.430E+04   0.219E+00 -.136E+00 -.430E+04   -.241E-01 -.370E-02 0.119E+01   0.212E-01 0.117E-01 0.675E-02
   0.842E+01 -.154E+02 -.425E+03   -.851E+01 0.160E+02 0.427E+03   -.131E-01 -.511E+00 -.196E+01   0.314E-03 0.212E-02 -.194E-02
   -.349E+02 0.450E+02 -.380E+03   0.386E+02 -.500E+02 0.385E+03   -.347E+01 0.458E+01 -.460E+01   -.141E-03 -.120E-03 -.139E-02
   0.359E+02 -.471E+02 -.381E+03   -.400E+02 0.517E+02 0.384E+03   0.394E+01 -.465E+01 -.365E+01   -.153E-02 0.207E-02 -.197E-02
   -.139E+01 0.938E+01 -.195E+04   0.132E+01 -.975E+01 0.193E+04   0.221E+00 0.979E+00 0.143E+02   -.788E-04 0.325E-02 -.464E-02
 -----------------------------------------------------------------------------------------------
   -.123E+01 0.125E+01 0.550E+01   -.853E-13 0.377E-12 0.455E-11   0.126E+01 -.123E+01 -.649E+01   -.668E-02 -.126E-01 0.104E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.017096      0.021835      1.641140
      2.34639      2.69211     17.79506        -0.065119     -0.354441      0.147280
      0.79509      0.79509      9.97546        -0.038038      0.020628     -0.036934
      2.39160      2.40441     14.72358         0.047777      0.031315      0.071452
      0.80724      0.79257     13.14097        -0.002332      0.015202     -0.028685
      2.38528      2.38528     11.56565         0.057317      0.045269     -0.096198
      0.85475      0.78243     16.29367        -0.038247     -0.084995      0.113497
      2.38528      2.38528      8.38528         0.006270     -0.000529     -1.653199
      0.79509      3.97546      6.79509         0.045496     -0.028977      1.632472
      2.30159      5.33755     17.94678         0.025899      0.318850     -0.127666
      0.79509      3.97546      9.97546         0.013672      0.019470     -0.086340
      2.40032      5.56812     14.75036         0.004636     -0.010651     -0.010664
      0.79418      3.98330     13.14079        -0.000398     -0.004244     -0.003285
      2.38528      5.56565     11.56565         0.047848      0.001029     -0.031901
      0.72540      3.98892     16.29615         0.072530      0.001974      0.045058
      2.38528      5.56565      8.38528        -0.005827     -0.007429     -1.634621
      0.79509      7.15583      6.79509        -0.023393     -0.014037      1.627418
      2.37519      8.63000     17.74122        -0.102104      0.009413      0.137411
      0.79509      7.15583      9.97546        -0.006059     -0.006229     -0.000470
      2.39754      8.72047     14.69027         0.035631     -0.077311      0.055359
      0.80355      7.15309     13.14508        -0.023680      0.000807      0.013778
      2.38528      8.74602     11.56565         0.066707     -0.066557     -0.361543
      0.81952      7.14239     16.35039        -0.008897     -0.021312      0.035089
      2.38528      8.74602      8.38528         0.008233     -0.004598     -1.651174
      3.97546      0.79509      6.79509        -0.009077      0.037089      1.635964
      5.45251      2.19682     17.76306        -0.125545      0.101423      0.053949
      3.97546      0.79509      9.97546         0.033141      0.003045      0.039788
      5.56088      2.39335     14.69805        -0.059051      0.072339      0.149823
      3.97336      0.79010     13.14988         0.007230      0.018144     -0.058939
      5.56565      2.38528     11.56565        -0.032130      0.013846     -0.276600
      3.93584      0.75317     16.33461         0.138128      0.036536      0.074518
      5.56565      2.38528      8.38528        -0.003850     -0.010168     -1.660797
      3.97546      3.97546      6.79509        -0.033725      0.004311      1.633360
      5.56223      5.54696     17.93815        -0.153511      0.066836      0.070750
      3.97546      3.97546      9.97546        -0.020402      0.003184     -0.099168
      5.59259      5.57153     14.73091        -0.120030     -0.019412      0.043634
      3.97946      3.97973     13.14814         0.004447      0.009580     -0.003458
      5.56565      5.56565     11.56565         0.064648      0.008164     -0.196651
      4.02449      3.98240     16.32631        -0.156569     -0.044846      0.118201
      5.56565      5.56565      8.38528         0.002481      0.016982     -1.621971
      3.97546      7.15583      6.79509         0.007718     -0.038008      1.634122
      5.76667      8.85272     17.76809         0.155137      0.060478      0.218380
      3.97546      7.15583      9.97546         0.019074      0.001510     -0.013062
      5.56666      8.74163     14.71391        -0.064389     -0.078028      0.188230
      3.98191      7.14998     13.14808        -0.009527     -0.000384      0.044412
      5.56565      8.74602     11.56565        -0.044962     -0.011412     -0.191608
      4.01585      7.13139     16.39018        -0.151021     -0.068897      0.117801
      5.56565      8.74602      8.38528         0.004968     -0.000407     -1.608411
      7.15583      0.79509      6.79509         0.010608     -0.007555      1.646244
      8.87082      2.17494     17.76637         0.222421      0.060898      0.190966
      7.15583      0.79509      9.97546        -0.007994     -0.038385     -0.111734
      8.74861      2.38907     14.68704         0.046979      0.071360      0.217205
      7.15428      0.80001     13.13750        -0.004645     -0.004638     -0.111704
      8.74602      2.38528     11.56565         0.017552      0.022895     -0.304255
      7.14171      0.83843     16.24588         0.014220      0.071831      0.299555
      8.74602      2.38528      8.38528         0.011148      0.007225     -1.668988
      7.15583      3.97546      6.79509        -0.001443     -0.020290      1.638450
      8.74502      5.63582     17.72586         0.256956     -0.156843      0.109710
      7.15583      3.97546      9.97546        -0.011457      0.008281      0.107577
      8.73630      5.57646     14.69541        -0.013587     -0.022284      0.104944
      7.15169      3.98387     13.14850         0.016807     -0.018063      0.000913
      8.74602      5.56565     11.56565        -0.021272     -0.000144     -0.341249
      7.14265      3.99443     16.38870        -0.051785     -0.035998      0.117853
      8.74602      5.56565      8.38528         0.000861      0.016261     -1.628957
      7.15583      7.15583      6.79509         0.000403      0.026399      1.635496
      8.66068      8.99489     17.78341        -0.184424     -0.124498      0.139379
      7.15583      7.15583      9.97546        -0.008815      0.000500     -0.099513
      8.76189      8.75446     14.71033         0.002575     -0.078167      0.155932
      7.16077      7.15785     13.13953        -0.016052     -0.007557     -0.003022
      8.74602      8.74602     11.56565         0.062401     -0.000438     -0.154805
      7.18392      7.15925     16.33314        -0.011058      0.057486      0.103671
      8.74602      8.74602      8.38528        -0.001106      0.003361     -1.625743
      2.33198      5.82040     19.65786        -0.097287      0.070210     -0.048190
      5.76793      4.77337     20.53722         0.226324     -0.404713      0.221998
      4.73490      6.06592     20.43889        -0.165343     -0.094296     -0.100666
      5.29547      5.39989     19.89876         0.153008      0.610774     -0.580607
 -----------------------------------------------------------------------------------
    total drift:                                0.019746      0.007121      0.047738


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.5116878971 eV

  energy  without entropy=     -906.5697564019  energy(sigma->0) =     -906.53104407
 
 d Force = 0.4366599E-01[-0.143E-01, 0.102E+00]  d Energy = 0.4551510E-01-0.185E-02
 d Force = 0.9432348E+02[ 0.927E+02, 0.959E+02]  d Ewald  = 0.9432826E+02-0.478E-02


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.045515  1 .order   -0.043666   -0.101638    0.014306
  (g-gl).g = 0.123E+00      g.g   = 0.170E+00  gl.gl    = 0.156E+00
 g(Force)  = 0.170E+00   g(Stress)= 0.000E+00 ortho     = 0.149E-02
 gamma     =   0.79048
 trial     =   0.59299
 opt step  =   0.52554  (harmonic =   0.51982) maximal distance =0.02907895
 next E    =  -906.512499   (d E  =  -0.04633)


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




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



 eigenvalue-minimisations  : 46760
 total energy-change (2. order) : 0.5008612E-02  (-0.3522870E-01)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8242429 magnetization 

  free energy =  -0.906506676126E+03  energy without entropy=  -0.906564923981E+03


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




----------------------------------------- Iteration   21(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49584
 total energy-change (2. order) :-0.5927045E-02  (-0.6550397E-02)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8226600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735

  free energy =  -0.906512603170E+03  energy without entropy=  -0.906571172182E+03


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




----------------------------------------- Iteration   21(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58732
 total energy-change (2. order) :-0.5636440E-03  (-0.2936002E-03)
 number of electron    1015.9998824 magnetization 
 augmentation part      306.8234186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.7549  0.3574

  free energy =  -0.906513166814E+03  energy without entropy=  -0.906569130056E+03


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




----------------------------------------- Iteration   21(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60248
 total energy-change (2. order) : 0.4632770E-03  (-0.2144225E-03)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8228217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  1.0054  1.0054  0.0937

  free energy =  -0.906512703537E+03  energy without entropy=  -0.906571983125E+03


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




----------------------------------------- Iteration   21(   5)  ---------------------------------------



 eigenvalue-minimisations  : 57792
 total energy-change (2. order) : 0.5194254E-04  (-0.8195039E-04)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8220812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  1.7600  0.9635  0.3579  0.0881

  free energy =  -0.906512651595E+03  energy without entropy=  -0.906570821522E+03


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




----------------------------------------- Iteration   21(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56256
 total energy-change (2. order) : 0.3833228E-04  (-0.4721008E-04)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8233857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  1.9562  0.9379  0.4580  0.0880  0.2874

  free energy =  -0.906512613262E+03  energy without entropy=  -0.906570785919E+03


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




----------------------------------------- Iteration   21(   7)  ---------------------------------------



 eigenvalue-minimisations  : 55408
 total energy-change (2. order) : 0.4290295E-04  (-0.1985926E-04)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8227097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  2.0334  0.8261  0.8261  0.0881  0.3543  0.2491

  free energy =  -0.906512570359E+03  energy without entropy=  -0.906570857325E+03


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




----------------------------------------- Iteration   21(   8)  ---------------------------------------



 eigenvalue-minimisations  : 41416
 total energy-change (2. order) :-0.1514971E-05  (-0.3456138E-05)
 number of electron    1015.9998825 magnetization 
 augmentation part      306.8227097 magnetization 

  free energy =  -0.906512571874E+03  energy without entropy=  -0.906570864529E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1311       2 -68.0908       3 -68.2063       4 -68.2299       5 -68.1719
       6 -68.1756       7 -68.1066       8 -68.0925       9 -68.1343      10 -68.0087
      11 -68.2097      12 -68.2141      13 -68.1712      14 -68.1654      15 -68.0580
      16 -68.0981      17 -68.1324      18 -68.1168      19 -68.2083      20 -68.2097
      21 -68.1721      22 -68.1693      23 -68.0890      24 -68.0913      25 -68.1294
      26 -68.0546      27 -68.2035      28 -68.2089      29 -68.1612      30 -68.1658
      31 -68.1008      32 -68.0948      33 -68.1395      34 -68.2656      35 -68.2149
      36 -68.1873      37 -68.1887      38 -68.1589      39 -68.0468      40 -68.0986
      41 -68.1336      42 -68.1095      43 -68.2127      44 -68.2277      45 -68.1833
      46 -68.1614      47 -68.1158      48 -68.0995      49 -68.1436      50 -68.0664
      51 -68.2119      52 -68.2055      53 -68.1779      54 -68.1676      55 -68.0449
      56 -68.0927      57 -68.1289      58 -68.0461      59 -68.1968      60 -68.2005
      61 -68.1606      62 -68.1606      63 -68.0869      64 -68.0948      65 -68.1380
      66 -68.1342      67 -68.2138      68 -68.2238      69 -68.1842      70 -68.1630
      71 -68.0885      72 -68.0979      73 -31.4222      74 -36.0329      75 -35.8139
      76 -65.5528
 
 
 
 E-fermi :   3.8528     XC(G=0):  -7.9963     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2461      2.00000
      2     -70.2160      2.00000
      3     -70.2088      2.00000
      4     -70.2001      2.00000
      5     -70.1931      2.00000
      6     -70.1915      2.00000
      7     -70.1878      2.00000
      8     -70.1818      2.00000
      9     -70.1788      2.00000
     10     -70.1767      2.00000
     11     -70.1738      2.00000
     12     -70.1696      2.00000
     13     -70.1684      2.00000
     14     -70.1645      2.00000
     15     -70.1613      2.00000
     16     -70.1611      2.00000
     17     -70.1585      2.00000
     18     -70.1546      2.00000
     19     -70.1519      2.00000
     20     -70.1439      2.00000
     21     -70.1355      2.00000
     22     -70.1307      2.00000
     23     -70.1280      2.00000
     24     -70.1269      2.00000
     25     -70.1246      2.00000
     26     -70.1239      2.00000
     27     -70.1185      2.00000
     28     -70.1171      2.00000
     29     -70.1141      2.00000
     30     -70.1035      2.00000
     31     -70.0995      2.00000
     32     -70.0979      2.00000
     33     -70.0960      2.00000
     34     -70.0947      2.00000
     35     -70.0914      2.00000
     36     -70.0896      2.00000
     37     -70.0868      2.00000
     38     -70.0851      2.00000
     39     -70.0821      2.00000
     40     -70.0808      2.00000
     41     -70.0800      2.00000
     42     -70.0781      2.00000
     43     -70.0766      2.00000
     44     -70.0746      2.00000
     45     -70.0741      2.00000
     46     -70.0651      2.00000
     47     -70.0641      2.00000
     48     -70.0619      2.00000
     49     -70.0614      2.00000
     50     -70.0606      2.00000
     51     -70.0546      2.00000
     52     -70.0481      2.00000
     53     -70.0418      2.00000
     54     -70.0329      2.00000
     55     -70.0321      2.00000
     56     -70.0312      2.00000
     57     -70.0293      2.00000
     58     -70.0285      2.00000
     59     -70.0262      2.00000
     60     -70.0238      2.00000
     61     -70.0217      2.00000
     62     -70.0207      2.00000
     63     -70.0188      2.00000
     64     -70.0102      2.00000
     65     -70.0035      2.00000
     66     -69.9950      2.00000
     67     -69.9926      2.00000
     68     -69.9756      2.00000
     69     -69.9711      2.00000
     70     -69.9558      2.00000
     71     -69.9448      2.00000
     72     -69.9314      2.00000
     73     -35.0238      2.00000
     74     -35.0048      2.00000
     75     -34.9984      2.00000
     76     -34.9810      2.00000
     77     -34.9605      2.00000
     78     -34.9573      2.00000
     79     -34.9519      2.00000
     80     -34.9462      2.00000
     81     -34.9422      2.00000
     82     -34.9407      2.00000
     83     -34.9381      2.00000
     84     -34.9324      2.00000
     85     -34.8962      2.00000
     86     -34.8904      2.00000
     87     -34.8826      2.00000
     88     -34.8760      2.00000
     89     -34.8580      2.00000
     90     -34.8398      2.00000
     91     -34.8350      2.00000
     92     -34.8270      2.00000
     93     -34.8216      2.00000
     94     -34.8163      2.00000
     95     -34.8156      2.00000
     96     -34.8084      2.00000
     97     -34.8063      2.00000
     98     -34.8052      2.00000
     99     -34.7982      2.00000
    100     -34.7955      2.00000
    101     -34.7929      2.00000
    102     -34.7915      2.00000
    103     -34.7882      2.00000
    104     -34.7867      2.00000
    105     -34.7822      2.00000
    106     -34.7714      2.00000
    107     -34.7692      2.00000
    108     -34.7605      2.00000
    109     -34.7515      2.00000
    110     -34.7494      2.00000
    111     -34.7454      2.00000
    112     -34.7417      2.00000
    113     -34.7183      2.00000
    114     -34.7064      2.00000
    115     -34.6996      2.00000
    116     -34.6966      2.00000
    117     -34.6885      2.00000
    118     -34.6831      2.00000
    119     -34.6723      2.00000
    120     -34.6699      2.00000
    121     -34.6661      2.00000
    122     -34.6634      2.00000
    123     -34.6604      2.00000
    124     -34.6584      2.00000
    125     -34.6504      2.00000
    126     -34.6471      2.00000
    127     -34.6404      2.00000
    128     -34.6267      2.00000
    129     -34.5983      2.00000
    130     -34.5894      2.00000
    131     -34.5842      2.00000
    132     -34.5743      2.00000
    133     -34.5708      2.00000
    134     -34.5641      2.00000
    135     -34.5521      2.00000
    136     -34.5494      2.00000
    137     -34.5430      2.00000
    138     -34.5376      2.00000
    139     -34.5204      2.00000
    140     -34.5074      2.00000
    141     -34.4755      2.00000
    142     -34.4709      2.00000
    143     -34.4677      2.00000
    144     -34.4660      2.00000
    145     -34.4603      2.00000
    146     -34.4597      2.00000
    147     -34.4587      2.00000
    148     -34.4578      2.00000
    149     -34.4549      2.00000
    150     -34.4532      2.00000
    151     -34.4503      2.00000
    152     -34.4496      2.00000
    153     -34.4471      2.00000
    154     -34.4413      2.00000
    155     -34.4384      2.00000
    156     -34.4338      2.00000
    157     -34.4307      2.00000
    158     -34.4207      2.00000
    159     -34.4189      2.00000
    160     -34.4163      2.00000
    161     -34.4131      2.00000
    162     -34.4100      2.00000
    163     -34.3989      2.00000
    164     -34.3909      2.00000
    165     -34.3849      2.00000
    166     -34.3819      2.00000
    167     -34.3769      2.00000
    168     -34.3453      2.00000
    169     -34.3361      2.00000
    170     -34.3239      2.00000
    171     -34.3157      2.00000
    172     -34.3139      2.00000
    173     -34.3103      2.00000
    174     -34.3100      2.00000
    175     -34.2992      2.00000
    176     -34.2915      2.00000
    177     -34.2817      2.00000
    178     -34.2800      2.00000
    179     -34.2744      2.00000
    180     -34.2722      2.00000
    181     -34.2650      2.00000
    182     -34.2606      2.00000
    183     -34.2579      2.00000
    184     -34.2566      2.00000
    185     -34.2516      2.00000
    186     -34.2505      2.00000
    187     -34.2350      2.00000
    188     -34.2340      2.00000
    189     -34.2242      2.00000
    190     -34.2227      2.00000
    191     -34.2179      2.00000
    192     -34.2178      2.00000
    193     -34.2109      2.00000
    194     -34.2050      2.00000
    195     -34.1936      2.00000
    196     -34.1899      2.00000
    197     -34.1852      2.00000
    198     -34.1631      2.00000
    199     -34.1532      2.00000
    200     -34.1527      2.00000
    201     -34.1451      2.00000
    202     -34.1423      2.00000
    203     -34.1413      2.00000
    204     -34.1386      2.00000
    205     -34.1371      2.00000
    206     -34.1322      2.00000
    207     -34.1257      2.00000
    208     -34.1166      2.00000
    209     -34.1157      2.00000
    210     -34.1100      2.00000
    211     -34.1067      2.00000
    212     -34.0970      2.00000
    213     -34.0942      2.00000
    214     -34.0817      2.00000
    215     -34.0755      2.00000
    216     -34.0747      2.00000
    217     -34.0724      2.00000
    218     -34.0708      2.00000
    219     -34.0580      2.00000
    220     -34.0555      2.00000
    221     -34.0512      2.00000
    222     -34.0499      2.00000
    223     -34.0437      2.00000
    224     -34.0400      2.00000
    225     -34.0355      2.00000
    226     -34.0339      2.00000
    227     -34.0251      2.00000
    228     -34.0191      2.00000
    229     -34.0183      2.00000
    230     -34.0171      2.00000
    231     -34.0159      2.00000
    232     -34.0092      2.00000
    233     -34.0045      2.00000
    234     -34.0015      2.00000
    235     -33.9994      2.00000
    236     -33.9906      2.00000
    237     -33.9886      2.00000
    238     -33.9878      2.00000
    239     -33.9869      2.00000
    240     -33.9864      2.00000
    241     -33.9858      2.00000
    242     -33.9858      2.00000
    243     -33.9851      2.00000
    244     -33.9847      2.00000
    245     -33.9803      2.00000
    246     -33.9679      2.00000
    247     -33.9498      2.00000
    248     -33.9479      2.00000
    249     -33.9402      2.00000
    250     -33.9395      2.00000
    251     -33.9392      2.00000
    252     -33.9386      2.00000
    253     -33.9370      2.00000
    254     -33.9327      2.00000
    255     -33.9270      2.00000
    256     -33.9208      2.00000
    257     -33.9046      2.00000
    258     -33.9038      2.00000
    259     -33.8913      2.00000
    260     -33.8890      2.00000
    261     -33.8869      2.00000
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 k-point    10 :      -0.4000    0.2000    0.0000
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     27     -70.1181      2.00000
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 k-point    12 :       0.4000    0.4000    0.0000
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 k-point    37 :      -0.4000   -0.4000    0.3333
  band No.  band energies     occupation 
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      3     -70.2148      2.00000
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    572       5.7479     -0.00000
    573       5.7523     -0.00000
    574       5.7635     -0.00000
    575       5.7916     -0.00000
    576       5.8084     -0.00000
    577       5.8172     -0.00000
    578       5.8342     -0.00000
    579       5.8503     -0.00000
    580       5.8849     -0.00000
    581       5.9162     -0.00000
    582       5.9457     -0.00000
    583       5.9863     -0.00000
    584       6.0378     -0.00000
    585       6.0739     -0.00000
    586       6.0827     -0.00000
    587       6.1026     -0.00000
    588       6.1176     -0.00000
    589       6.1396     -0.00000
    590       6.1681     -0.00000
    591       6.1958     -0.00000
    592       6.2144     -0.00000
    593       6.2356     -0.00000
    594       6.2443     -0.00000
    595       6.2705     -0.00000
    596       6.2824     -0.00000
    597       6.2994     -0.00000
    598       6.3098     -0.00000
    599       6.3266     -0.00000
    600       6.3567     -0.00000
    601       6.3669     -0.00000
    602       6.3868     -0.00000
    603       6.3930     -0.00000
    604       6.4110     -0.00000
    605       6.4417     -0.00000
    606       6.4552     -0.00000
    607       6.4807     -0.00000
    608       6.5582     -0.00000
    609       6.5686     -0.00000
    610       6.5866     -0.00000
    611       6.5966     -0.00000
    612       6.6399     -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
-28.637  13.161   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.161   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.314   0.000   0.000   9.139  -0.000  -0.000
  0.063   0.007   0.000 -28.427   0.001  -0.000   9.210  -0.001
 -0.000   0.000   0.000   0.001 -28.315  -0.000  -0.001   9.140
 -0.000  -0.000   9.139  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.210  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.140   0.000   0.000   5.412
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.204   0.002  -0.003   0.001   0.000  -1.944   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.002   4.021   0.000  -0.003   0.002  -0.000  -1.875   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.003   0.000   3.671  -0.000   0.001   0.001   0.000  -1.845
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003  -0.000   4.018   0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002   0.001   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.944  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.001   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461683.30735461696.16771************    -8.37541    27.00302   -11.53414
  Hartree494842.94017494803.56999************    19.13317    22.34165     2.42646
  E(xc)   -4795.00201 -4794.85834 -4800.46524    -0.22009     0.06393    -0.06838
  Local  ************************************   -19.66898   -51.41064     8.85754
  n-local   -94.53555   -91.71770  -129.94912    -0.17347     2.23201    -0.56775
  augment  4735.08369  4735.33225  4719.62394    -0.19095    -0.23712     0.00464
  Kinetic 12691.51421 12686.13553 12684.72311    10.75097     0.41805     0.69799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.2487440    -45.0123945    -15.6145397      1.2552412      0.4109028     -0.1836297
  in kB      -32.2140137    -32.0457490    -11.1164853      0.8936459      0.2925347     -0.1307318
  external PRESSURE =     -25.1254160 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.148E+00 0.173E-01 0.578E+04   0.137E+00 -.154E-03 -.577E+04   -.170E-02 -.607E-02 -.634E+01   -.292E-02 0.106E-01 -.124E-01
   -.174E+01 0.229E+03 -.575E+04   0.147E+01 -.227E+03 0.574E+04   0.186E+00 -.232E+01 0.495E+01   0.213E-01 -.519E-01 -.191E-01
   -.870E+00 -.215E+00 0.260E+04   0.825E+00 0.225E+00 -.260E+04   0.877E-02 0.767E-02 -.537E+00   -.151E-02 0.299E-02 -.171E-02
   -.809E+01 0.872E+01 -.249E+04   0.824E+01 -.882E+01 0.249E+04   -.103E+00 0.142E+00 0.677E+00   0.509E-02 -.280E-02 0.308E-01
   -.537E+01 -.272E+01 -.790E+03   0.548E+01 0.273E+01 0.790E+03   -.106E+00 0.131E-01 -.345E-02   -.156E-02 0.127E-03 0.263E-01
   -.358E+01 -.343E+01 0.905E+03   0.362E+01 0.348E+01 -.905E+03   0.121E-01 -.120E-02 0.226E-01   0.750E-03 -.116E-03 0.109E-01
   -.847E+02 0.198E+02 -.421E+04   0.848E+02 -.199E+02 0.421E+04   -.127E+00 0.842E-01 -.978E+00   0.210E-02 -.546E-02 0.323E-01
   -.303E+00 -.247E+00 0.430E+04   0.310E+00 0.226E+00 -.430E+04   0.375E-02 0.934E-02 0.122E+01   -.355E-02 0.106E-01 -.118E-01
   -.927E-01 -.564E-03 0.578E+04   0.153E+00 -.332E-01 -.577E+04   -.137E-01 0.682E-02 -.633E+01   -.143E-02 -.187E-02 -.135E-01
   0.325E+02 -.145E+03 -.570E+04   -.335E+02 0.145E+03 0.570E+04   0.106E+01 0.339E+00 -.529E-01   0.209E-01 0.305E-01 0.632E-03
   -.156E+01 -.197E+00 0.260E+04   0.157E+01 0.197E+00 -.260E+04   0.129E-01 0.199E-01 -.512E+00   -.118E-02 -.722E-03 -.797E-02
   -.844E+01 -.161E+02 -.253E+04   0.855E+01 0.163E+02 0.252E+04   -.111E+00 -.147E+00 0.127E+00   0.852E-02 0.815E-03 0.108E-01
   -.137E+02 -.459E+01 -.789E+03   0.136E+02 0.463E+01 0.789E+03   0.553E-01 -.491E-01 -.523E-01   0.559E-02 -.204E-02 0.203E-01
   -.402E+01 0.458E+00 0.901E+03   0.402E+01 -.457E+00 -.901E+03   0.439E-01 -.968E-03 0.605E-01   0.370E-03 0.354E-04 0.117E-01
   0.521E+02 -.211E+01 -.416E+04   -.520E+02 0.246E+01 0.416E+04   -.264E-01 -.310E+00 -.114E+01   0.955E-02 -.265E-01 0.134E-01
   -.332E+00 0.444E-01 0.430E+04   0.325E+00 -.496E-01 -.430E+04   0.302E-02 0.996E-02 0.121E+01   -.254E-02 -.116E-01 -.111E-01
   -.173E+00 -.385E-01 0.578E+04   0.143E+00 0.333E-01 -.577E+04   0.876E-02 0.353E-03 -.634E+01   -.167E-02 -.875E-02 -.121E-01
   -.277E+01 -.646E+02 -.577E+04   0.268E+01 0.645E+02 0.576E+04   -.366E-01 0.273E-01 0.793E+01   0.181E-01 0.234E-01 0.865E-02
   -.116E+01 0.469E+00 0.260E+04   0.115E+01 -.456E+00 -.260E+04   0.462E-02 -.161E-01 -.497E+00   -.112E-02 -.253E-02 -.408E-03
   -.897E+01 0.123E+02 -.248E+04   0.901E+01 -.125E+02 0.248E+04   -.140E-01 0.162E+00 0.100E+01   0.559E-02 0.138E-02 0.255E-01
   -.411E+01 0.635E+01 -.801E+03   0.409E+01 -.636E+01 0.801E+03   -.234E-02 0.152E-01 -.597E-01   0.224E-02 0.102E-02 0.216E-01
   -.373E+01 0.334E+01 0.910E+03   0.379E+01 -.337E+01 -.911E+03   0.827E-02 -.401E-01 -.414E-01   0.735E-03 0.535E-03 0.123E-01
   0.349E+01 -.254E+02 -.428E+04   -.322E+01 0.251E+02 0.428E+04   -.257E+00 0.247E+00 -.105E+01   -.877E-02 0.243E-01 0.210E-01
   -.277E+00 0.169E+00 0.430E+04   0.289E+00 -.177E+00 -.430E+04   -.210E-03 0.251E-02 0.125E+01   -.424E-02 0.119E-02 -.175E-02
   0.108E+00 0.325E-01 0.578E+04   -.126E+00 0.294E-02 -.577E+04   0.921E-02 -.968E-02 -.634E+01   -.146E-02 0.113E-01 -.118E-01
   -.377E+02 -.405E+02 -.575E+04   0.371E+02 0.394E+02 0.574E+04   0.448E+00 0.117E+01 0.641E+01   0.803E-02 -.190E-01 -.604E-02
   0.396E+00 -.323E+00 0.260E+04   -.364E+00 0.318E+00 -.260E+04   0.988E-03 0.521E-02 -.493E+00   0.230E-03 0.333E-02 0.177E-02
   0.811E+01 -.134E+02 -.247E+04   -.816E+01 0.138E+02 0.247E+04   -.622E-02 -.311E+00 0.837E+00   -.603E-02 -.740E-02 0.334E-01
   0.344E+01 -.328E+01 -.802E+03   -.347E+01 0.328E+01 0.802E+03   0.356E-01 0.188E-01 -.805E-01   0.169E-02 0.216E-03 0.267E-01
   0.517E+01 -.208E+01 0.910E+03   -.519E+01 0.206E+01 -.911E+03   -.570E-02 0.320E-01 -.243E-01   0.157E-02 0.820E-03 0.995E-02
   0.731E+02 0.182E+02 -.427E+04   -.731E+02 -.185E+02 0.427E+04   0.164E+00 0.323E+00 -.934E+00   0.121E-01 -.369E-02 0.491E-01
   0.521E+00 -.195E+00 0.430E+04   -.530E+00 0.188E+00 -.430E+04   0.288E-02 -.142E-01 0.122E+01   0.268E-02 0.111E-01 -.101E-01
   0.892E-01 0.468E-01 0.578E+04   -.142E+00 -.362E-01 -.577E+04   0.202E-01 -.609E-02 -.632E+01   -.823E-03 -.511E-03 -.132E-01
   -.595E+02 -.299E+02 -.553E+04   0.595E+02 0.297E+02 0.552E+04   -.194E+00 0.246E+00 0.213E+01   0.623E-02 0.240E-01 0.302E-01
   0.820E+00 -.408E+00 0.260E+04   -.815E+00 0.396E+00 -.260E+04   -.262E-01 0.141E-01 -.509E+00   0.560E-03 -.545E-03 -.592E-02
   0.124E+02 -.850E+01 -.251E+04   -.123E+02 0.837E+01 0.251E+04   -.234E+00 0.105E+00 -.224E+00   -.815E-02 0.635E-02 0.183E-01
   0.701E+01 -.100E+02 -.798E+03   -.697E+01 0.100E+02 0.798E+03   -.264E-01 0.537E-02 0.493E-01   -.221E-02 0.604E-03 0.263E-01
   0.458E+01 -.638E+00 0.906E+03   -.452E+01 0.621E+00 -.906E+03   0.500E-02 0.251E-01 0.815E-02   0.272E-02 -.436E-03 0.106E-01
   -.377E+02 -.155E+02 -.417E+04   0.378E+02 0.161E+02 0.417E+04   -.259E+00 -.577E+00 -.129E+01   -.465E-02 -.266E-01 0.207E-01
   0.549E+00 0.554E-01 0.430E+04   -.545E+00 -.315E-01 -.430E+04   -.298E-02 0.534E-02 0.123E+01   0.166E-02 -.122E-01 -.969E-02
   0.150E+00 -.676E-01 0.578E+04   -.134E+00 0.333E-01 -.577E+04   -.717E-02 0.785E-02 -.633E+01   -.136E-02 -.108E-01 -.119E-01
   0.105E+03 0.498E+02 -.575E+04   -.104E+03 -.483E+02 0.575E+04   -.763E+00 -.137E+01 0.574E+01   -.260E-01 -.463E-02 -.130E-01
   0.578E+00 0.675E+00 0.260E+04   -.549E+00 -.640E+00 -.260E+04   -.974E-02 -.299E-01 -.497E+00   0.117E-03 -.300E-02 0.179E-02
   0.235E+02 0.224E+02 -.248E+04   -.240E+02 -.225E+02 0.248E+04   0.416E+00 0.636E-01 0.663E+00   -.684E-03 0.255E-02 0.447E-01
   -.672E-01 0.102E+02 -.809E+03   0.270E-01 -.102E+02 0.809E+03   0.333E-01 -.378E-02 0.968E-01   0.328E-03 -.114E-02 0.277E-01
   0.397E+01 0.205E+01 0.908E+03   -.402E+01 -.202E+01 -.908E+03   0.118E-01 -.413E-01 0.197E-02   0.148E-02 0.182E-03 0.146E-01
   0.142E+02 -.928E+01 -.430E+04   -.139E+02 0.859E+01 0.431E+04   -.450E+00 0.578E+00 -.118E+01   0.217E-01 0.283E-01 0.320E-01
   0.478E+00 0.150E+00 0.430E+04   -.494E+00 -.154E+00 -.430E+04   0.183E-01 0.292E-02 0.119E+01   0.278E-02 0.112E-02 -.818E-04
   0.265E-01 -.126E-01 0.578E+04   -.116E-01 -.732E-02 -.577E+04   -.831E-02 0.207E-02 -.630E+01   0.439E-02 0.111E-01 -.120E-01
   0.456E+02 -.124E+03 -.577E+04   -.447E+02 0.123E+03 0.577E+04   -.622E+00 0.174E+01 0.557E+01   -.266E-01 0.186E-02 -.869E-02
   0.564E+00 0.943E-01 0.260E+04   -.576E+00 -.118E+00 -.260E+04   0.273E-02 -.170E-01 -.552E+00   0.115E-02 0.348E-02 0.227E-03
   0.289E+01 -.177E+02 -.246E+04   -.288E+01 0.180E+02 0.246E+04   0.407E-01 -.204E+00 0.920E+00   -.827E-03 -.103E-01 0.248E-01
   0.193E+01 0.656E+01 -.775E+03   -.196E+01 -.653E+01 0.775E+03   0.280E-01 -.326E-01 -.434E-01   -.461E-03 -.379E-02 0.270E-01
   -.211E+01 -.187E+01 0.911E+03   0.214E+01 0.190E+01 -.912E+03   -.126E-01 -.813E-02 -.590E-01   -.183E-02 0.330E-03 0.807E-02
   0.184E+01 -.515E+02 -.409E+04   -.188E+01 0.519E+02 0.409E+04   0.657E-01 -.266E+00 -.120E+01   -.133E-01 -.110E-01 0.454E-01
   -.195E+00 -.149E+00 0.430E+04   0.222E+00 0.153E+00 -.430E+04   -.168E-01 -.596E-02 0.122E+01   0.917E-03 0.932E-02 -.133E-01
   0.102E-01 0.499E-02 0.578E+04   -.115E-01 -.395E-01 -.577E+04   -.196E-02 0.160E-01 -.635E+01   0.224E-02 -.159E-02 -.133E-01
   -.513E+01 0.367E+01 -.575E+04   0.559E+01 -.403E+01 0.574E+04   -.186E+00 0.196E+00 0.715E+01   -.188E-01 0.164E-01 0.487E-02
   0.742E+00 -.235E+00 0.260E+04   -.747E+00 0.234E+00 -.260E+04   -.624E-02 0.105E-01 -.532E+00   0.442E-03 -.738E-03 -.550E-02
   -.166E+01 -.369E+01 -.247E+04   0.143E+01 0.350E+01 0.246E+04   0.215E+00 0.159E+00 0.820E+00   0.142E-03 0.679E-02 0.159E-01
   0.298E+01 -.313E-01 -.801E+03   -.299E+01 0.352E-01 0.801E+03   0.326E-01 -.196E-01 -.588E-02   -.397E-02 -.370E-02 0.153E-01
   -.179E+01 -.645E+00 0.912E+03   0.180E+01 0.610E+00 -.912E+03   -.259E-01 0.342E-01 -.348E-01   -.234E-02 0.130E-03 0.650E-02
   -.158E+02 0.525E+02 -.433E+04   0.152E+02 -.518E+02 0.433E+04   0.553E+00 -.639E+00 -.117E+01   -.832E-02 -.275E-01 0.249E-01
   -.227E+00 0.377E-01 0.430E+04   0.225E+00 -.153E-01 -.430E+04   0.270E-02 0.545E-02 0.123E+01   0.865E-03 -.115E-01 -.115E-01
   0.953E-02 -.289E-03 0.578E+04   -.914E-02 0.466E-01 -.577E+04   -.237E-02 -.108E-01 -.630E+01   0.303E-02 -.949E-02 -.120E-01
   -.955E+02 0.130E+03 -.578E+04   0.945E+02 -.129E+03 0.577E+04   0.792E+00 -.166E+01 0.483E+01   0.363E-02 -.219E-01 -.157E-01
   0.823E+00 0.288E+00 0.260E+04   -.845E+00 -.303E+00 -.260E+04   0.123E-01 0.181E-01 -.533E+00   0.949E-03 -.278E-02 0.225E-02
   -.143E+02 0.241E+02 -.248E+04   0.146E+02 -.243E+02 0.248E+04   -.288E+00 0.150E+00 0.663E+00   -.445E-02 0.528E-02 0.357E-01
   0.586E+01 -.400E+01 -.790E+03   -.588E+01 0.396E+01 0.790E+03   0.183E-01 0.303E-01 0.117E+00   -.406E-02 0.548E-02 0.196E-01
   -.234E+01 0.122E+01 0.909E+03   0.242E+01 -.119E+01 -.909E+03   -.210E-01 -.258E-01 -.238E-01   -.161E-02 0.310E-03 0.127E-01
   0.321E+01 0.883E+01 -.423E+04   -.348E+01 -.930E+01 0.423E+04   0.259E+00 0.481E+00 -.108E+01   -.117E-01 0.390E-01 0.357E-01
   -.190E+00 0.138E+00 0.430E+04   0.212E+00 -.133E+00 -.430E+04   -.239E-01 -.351E-02 0.119E+01   0.144E-02 0.219E-02 -.371E-02
   0.842E+01 -.152E+02 -.425E+03   -.851E+01 0.158E+02 0.427E+03   -.144E-01 -.508E+00 -.196E+01   0.942E-03 0.700E-03 -.884E-03
   -.347E+02 0.448E+02 -.380E+03   0.383E+02 -.497E+02 0.384E+03   -.343E+01 0.452E+01 -.456E+01   -.527E-03 0.594E-03 -.155E-02
   0.358E+02 -.471E+02 -.381E+03   -.398E+02 0.516E+02 0.384E+03   0.391E+01 -.465E+01 -.368E+01   0.442E-03 0.176E-03 -.202E-02
   -.826E+00 0.980E+01 -.195E+04   0.758E+00 -.103E+02 0.194E+04   0.292E+00 0.100E+01 0.144E+02   -.224E-02 0.474E-02 -.107E-01
 -----------------------------------------------------------------------------------------------
   -.134E+01 0.125E+01 0.590E+01   0.774E-12 0.209E-11 -.250E-11   0.135E+01 -.124E+01 -.643E+01   0.238E-02 -.330E-02 0.588E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.016164      0.021606      1.640877
      2.34685      2.68838     17.79350        -0.062730     -0.308605      0.157001
      0.79509      0.79509      9.97546        -0.037991      0.020616     -0.036831
      2.39136      2.40420     14.72279         0.047878      0.035919      0.085119
      0.80724      0.79262     13.14086        -0.003546      0.013878     -0.024333
      2.38528      2.38528     11.56565         0.056743      0.046536     -0.102404
      0.85360      0.78285     16.29465        -0.027925     -0.086007      0.100651
      2.38528      2.38528      8.38528         0.006246     -0.000643     -1.653543
      0.79509      3.97546      6.79509         0.044794     -0.028867      1.631928
      2.30205      5.34049     17.94677         0.026256      0.273345     -0.147099
      0.79509      3.97546      9.97546         0.013222      0.018855     -0.085120
      2.40036      5.56806     14.74936         0.004693     -0.010721      0.012202
      0.79423      3.98332     13.14082        -0.001182     -0.005661     -0.000024
      2.38528      5.56565     11.56565         0.047472      0.000154     -0.038109
      0.72584      3.98837     16.29761         0.078871      0.012713      0.032151
      2.38528      5.56565      8.38528        -0.006308     -0.006997     -1.635200
      0.79509      7.15583      6.79509        -0.022980     -0.013767      1.627132
      2.37587      8.63163     17.74140        -0.107679     -0.001450      0.130957
      0.79509      7.15583      9.97546        -0.006068     -0.005852     -0.001123
      2.39747      8.72057     14.69025         0.033527     -0.075291      0.065375
      0.80365      7.15288     13.14496        -0.025273      0.004464      0.016962
      2.38528      8.74602     11.56565         0.066028     -0.067357     -0.363608
      0.81934      7.14263     16.35113         0.003554     -0.024446      0.030039
      2.38528      8.74602      8.38528         0.007968     -0.004423     -1.651377
      3.97546      0.79509      6.79509        -0.009966      0.037041      1.635728
      5.45428      2.19755     17.76239        -0.127913      0.105380      0.060874
      3.97546      0.79509      9.97546         0.032919      0.002896      0.038092
      5.56068      2.39323     14.69792        -0.053560      0.071405      0.154270
      3.97320      0.79009     13.14953         0.009835      0.018420     -0.051002
      5.56565      2.38528     11.56565        -0.032325      0.014587     -0.278786
      3.93614      0.75372     16.33516         0.130544      0.030884      0.061164
      5.56565      2.38528      8.38528        -0.003879     -0.010507     -1.660592
      3.97546      3.97546      6.79509        -0.033258      0.003938      1.632528
      5.56484      5.54791     17.93935        -0.167855      0.061181      0.006716
      3.97546      3.97546      9.97546        -0.020311      0.001929     -0.097139
      5.59221      5.57160     14.73078        -0.113783     -0.020469      0.051102
      3.97933      3.97978     13.14824         0.006095      0.007192     -0.001931
      5.56565      5.56565     11.56565         0.064051      0.007633     -0.198410
      4.02406      3.98172     16.32748        -0.154523     -0.026905      0.107687
      5.56565      5.56565      8.38528         0.002413      0.016952     -1.621811
      3.97546      7.15583      6.79509         0.007171     -0.037434      1.633583
      5.76362      8.85171     17.76667         0.162754      0.058519      0.227432
      3.97546      7.15583      9.97546         0.019205      0.002223     -0.012959
      5.56653      8.74183     14.71336        -0.059734     -0.078276      0.193085
      3.98172      7.14987     13.14800        -0.006900      0.002562      0.045945
      5.56565      8.74602     11.56565        -0.045284     -0.011956     -0.195303
      4.01594      7.13207     16.39047        -0.150095     -0.080853      0.115381
      5.56565      8.74602      8.38528         0.004537     -0.000288     -1.608453
      7.15583      0.79509      6.79509         0.010713     -0.006833      1.645603
      8.86804      2.17768     17.76565         0.232245      0.041505      0.193068
      7.15583      0.79509      9.97546        -0.008028     -0.037660     -0.109545
      8.74857      2.38913     14.68666         0.045181      0.067399      0.223124
      7.15427      0.80003     13.13756        -0.005184     -0.005748     -0.108370
      8.74602      2.38528     11.56565         0.017161      0.023401     -0.307437
      7.14195      0.83777     16.24757         0.011587      0.073642      0.269595
      8.74602      2.38528      8.38528         0.011463      0.006969     -1.669154
      7.15583      3.97546      6.79509        -0.001233     -0.020195      1.637750
      8.74398      5.63552     17.72569         0.256480     -0.152365      0.113023
      7.15583      3.97546      9.97546        -0.011523      0.008521      0.105557
      8.73683      5.57633     14.69569        -0.018738     -0.019967      0.104227
      7.15160      3.98395     13.14831         0.017363     -0.019548      0.005080
      8.74602      5.56565     11.56565        -0.021682     -0.000704     -0.341985
      7.14294      3.99439     16.38812        -0.056758     -0.036412      0.116694
      8.74602      5.56565      8.38528         0.001008      0.016247     -1.628703
      7.15583      7.15583      6.79509         0.000778      0.025915      1.634958
      8.66282      8.99235     17.78230        -0.189696     -0.106565      0.146811
      7.15583      7.15583      9.97546        -0.008451      0.000122     -0.099408
      8.76208      8.75460     14.70945        -0.000852     -0.079327      0.167085
      7.16067      7.15759     13.13920        -0.014761     -0.003411      0.004060
      8.74602      8.74602     11.56565         0.062387     -0.000865     -0.159155
      7.18464      7.15976     16.33312        -0.022505      0.054944      0.094286
      8.74602      8.74602      8.38528        -0.000974      0.003097     -1.626319
      2.33320      5.81889     19.65797        -0.098504      0.075198     -0.038965
      5.76729      4.77225     20.53784         0.161785     -0.322222      0.122000
      4.73621      6.06651     20.43947        -0.169896     -0.090980     -0.115222
      5.29377      5.40023     19.89607         0.221091      0.521788     -0.407481
 -----------------------------------------------------------------------------------
    total drift:                                0.020987      0.006330      0.060565


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.5125718744 eV

  energy  without entropy=     -906.5708645286  energy(sigma->0) =     -906.53200276
 
 d Force = 0.8137676E-03[ 0.383E-06, 0.163E-02]  d Energy = 0.8839774E-03-0.702E-04
 d Force =-0.1056708E+02[-0.106E+02,-0.105E+02]  d Ewald  =-0.1056710E+02 0.104E-04


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




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




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




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



 eigenvalue-minimisations  : 46716
 total energy-change (2. order) : 0.6956985E-01  (-0.7157848E+00)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8158876 magnetization 

  free energy =  -0.906443000512E+03  energy without entropy=  -0.906500113358E+03


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




----------------------------------------- Iteration   22(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49264
 total energy-change (2. order) :-0.1114619E+00  (-0.1229190E+00)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8146289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  0.7671

  free energy =  -0.906554462448E+03  energy without entropy=  -0.906609538431E+03


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




----------------------------------------- Iteration   22(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58384
 total energy-change (2. order) :-0.1602241E-01  (-0.6190083E-02)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8139709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4969
  0.7496  0.2442

  free energy =  -0.906570484855E+03  energy without entropy=  -0.906637483902E+03


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




----------------------------------------- Iteration   22(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60120
 total energy-change (2. order) : 0.1586945E-01  (-0.4653169E-02)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8178822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  1.1049  1.1049  0.0915

  free energy =  -0.906554615401E+03  energy without entropy=  -0.906609119153E+03


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




----------------------------------------- Iteration   22(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59376
 total energy-change (2. order) :-0.1866251E-02  (-0.1550950E-02)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8255999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  1.7567  0.9623  0.3070  0.0896

  free energy =  -0.906556481652E+03  energy without entropy=  -0.906613394159E+03


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




----------------------------------------- Iteration   22(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59056
 total energy-change (2. order) : 0.2870198E-02  (-0.1054984E-02)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8195500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  1.9991  0.9279  0.5184  0.0895  0.2345

  free energy =  -0.906553611453E+03  energy without entropy=  -0.906610756057E+03


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




----------------------------------------- Iteration   22(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58224
 total energy-change (2. order) : 0.3261483E-03  (-0.2927640E-03)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8209375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  1.9676  0.9671  0.9671  0.0895  0.3737  0.2340

  free energy =  -0.906553285305E+03  energy without entropy=  -0.906610307833E+03


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




----------------------------------------- Iteration   22(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56752
 total energy-change (2. order) : 0.4937127E-04  (-0.4796319E-04)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8201700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  1.8556  1.1551  1.1551  0.0895  0.5121  0.3869  0.2363

  free energy =  -0.906553235934E+03  energy without entropy=  -0.906610269409E+03


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




----------------------------------------- Iteration   22(   9)  ---------------------------------------



 eigenvalue-minimisations  : 56072
 total energy-change (2. order) : 0.1644477E-04  (-0.2225245E-04)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8202289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.0018  1.2221  1.2221  0.7221  0.0895  0.4227  0.2343  0.3278

  free energy =  -0.906553219489E+03  energy without entropy=  -0.906610275788E+03


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




----------------------------------------- Iteration   22(  10)  ---------------------------------------



 eigenvalue-minimisations  : 50312
 total energy-change (2. order) : 0.5332811E-05  (-0.1019258E-04)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8202063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.3044  1.2037  1.2037  0.7078  0.7078  0.0895  0.3856  0.2347  0.2761

  free energy =  -0.906553214156E+03  energy without entropy=  -0.906610219540E+03


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




----------------------------------------- Iteration   22(  11)  ---------------------------------------



 eigenvalue-minimisations  : 40808
 total energy-change (2. order) : 0.2130517E-05  (-0.3980040E-05)
 number of electron    1015.9998861 magnetization 
 augmentation part      306.8202063 magnetization 

  free energy =  -0.906553212026E+03  energy without entropy=  -0.906610199697E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1321       2 -68.0977       3 -68.2079       4 -68.2314       5 -68.1779
       6 -68.1762       7 -68.1091       8 -68.0934       9 -68.1358      10 -68.0041
      11 -68.2116      12 -68.2123      13 -68.1754      14 -68.1651      15 -68.0598
      16 -68.0993      17 -68.1327      18 -68.1209      19 -68.2098      20 -68.2109
      21 -68.1752      22 -68.1703      23 -68.0872      24 -68.0920      25 -68.1300
      26 -68.0606      27 -68.2049      28 -68.2123      29 -68.1669      30 -68.1670
      31 -68.1070      32 -68.0954      33 -68.1405      34 -68.2623      35 -68.2164
      36 -68.1894      37 -68.1911      38 -68.1598      39 -68.0450      40 -68.0995
      41 -68.1342      42 -68.1226      43 -68.2148      44 -68.2315      45 -68.1859
      46 -68.1626      47 -68.1135      48 -68.1001      49 -68.1449      50 -68.0675
      51 -68.2138      52 -68.2084      53 -68.1840      54 -68.1688      55 -68.0514
      56 -68.0934      57 -68.1299      58 -68.0550      59 -68.1984      60 -68.2027
      61 -68.1646      62 -68.1616      63 -68.0925      64 -68.0955      65 -68.1388
      66 -68.1392      67 -68.2157      68 -68.2260      69 -68.1891      70 -68.1640
      71 -68.0979      72 -68.0983      73 -31.4181      74 -35.9155      75 -35.8350
      76 -65.5717
 
 
 
 E-fermi :   3.8523     XC(G=0):  -8.0042     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2481      2.00000
      2     -70.2165      2.00000
      3     -70.2079      2.00000
      4     -70.2023      2.00000
      5     -70.1954      2.00000
      6     -70.1933      2.00000
      7     -70.1897      2.00000
      8     -70.1835      2.00000
      9     -70.1807      2.00000
     10     -70.1780      2.00000
     11     -70.1759      2.00000
     12     -70.1719      2.00000
     13     -70.1706      2.00000
     14     -70.1659      2.00000
     15     -70.1631      2.00000
     16     -70.1627      2.00000
     17     -70.1601      2.00000
     18     -70.1562      2.00000
     19     -70.1541      2.00000
     20     -70.1471      2.00000
     21     -70.1382      2.00000
     22     -70.1328      2.00000
     23     -70.1314      2.00000
     24     -70.1300      2.00000
     25     -70.1270      2.00000
     26     -70.1267      2.00000
     27     -70.1215      2.00000
     28     -70.1198      2.00000
     29     -70.1174      2.00000
     30     -70.1052      2.00000
     31     -70.1012      2.00000
     32     -70.0999      2.00000
     33     -70.0985      2.00000
     34     -70.0968      2.00000
     35     -70.0935      2.00000
     36     -70.0917      2.00000
     37     -70.0895      2.00000
     38     -70.0885      2.00000
     39     -70.0853      2.00000
     40     -70.0841      2.00000
     41     -70.0824      2.00000
     42     -70.0791      2.00000
     43     -70.0780      2.00000
     44     -70.0776      2.00000
     45     -70.0752      2.00000
     46     -70.0667      2.00000
     47     -70.0659      2.00000
     48     -70.0649      2.00000
     49     -70.0624      2.00000
     50     -70.0613      2.00000
     51     -70.0564      2.00000
     52     -70.0507      2.00000
     53     -70.0469      2.00000
     54     -70.0371      2.00000
     55     -70.0329      2.00000
     56     -70.0326      2.00000
     57     -70.0320      2.00000
     58     -70.0300      2.00000
     59     -70.0292      2.00000
     60     -70.0248      2.00000
     61     -70.0225      2.00000
     62     -70.0215      2.00000
     63     -70.0196      2.00000
     64     -70.0129      2.00000
     65     -70.0052      2.00000
     66     -69.9995      2.00000
     67     -69.9934      2.00000
     68     -69.9794      2.00000
     69     -69.9741      2.00000
     70     -69.9622      2.00000
     71     -69.9491      2.00000
     72     -69.9289      2.00000
     73     -35.0271      2.00000
     74     -35.0104      2.00000
     75     -35.0013      2.00000
     76     -34.9845      2.00000
     77     -34.9610      2.00000
     78     -34.9580      2.00000
     79     -34.9529      2.00000
     80     -34.9472      2.00000
     81     -34.9429      2.00000
     82     -34.9413      2.00000
     83     -34.9393      2.00000
     84     -34.9339      2.00000
     85     -34.8989      2.00000
     86     -34.8947      2.00000
     87     -34.8854      2.00000
     88     -34.8787      2.00000
     89     -34.8608      2.00000
     90     -34.8426      2.00000
     91     -34.8365      2.00000
     92     -34.8286      2.00000
     93     -34.8230      2.00000
     94     -34.8173      2.00000
     95     -34.8159      2.00000
     96     -34.8088      2.00000
     97     -34.8084      2.00000
     98     -34.8054      2.00000
     99     -34.7996      2.00000
    100     -34.7966      2.00000
    101     -34.7947      2.00000
    102     -34.7934      2.00000
    103     -34.7902      2.00000
    104     -34.7882      2.00000
    105     -34.7845      2.00000
    106     -34.7734      2.00000
    107     -34.7715      2.00000
    108     -34.7620      2.00000
    109     -34.7528      2.00000
    110     -34.7506      2.00000
    111     -34.7469      2.00000
    112     -34.7428      2.00000
    113     -34.7204      2.00000
    114     -34.7083      2.00000
    115     -34.7029      2.00000
    116     -34.6989      2.00000
    117     -34.6892      2.00000
    118     -34.6846      2.00000
    119     -34.6734      2.00000
    120     -34.6711      2.00000
    121     -34.6673      2.00000
    122     -34.6649      2.00000
    123     -34.6621      2.00000
    124     -34.6588      2.00000
    125     -34.6513      2.00000
    126     -34.6484      2.00000
    127     -34.6431      2.00000
    128     -34.6291      2.00000
    129     -34.6012      2.00000
    130     -34.5908      2.00000
    131     -34.5871      2.00000
    132     -34.5765      2.00000
    133     -34.5719      2.00000
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 k-point     6 :       0.2000    0.2000    0.0000
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    493       3.4799      2.02432
    494       3.5048      2.03391
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    497       3.5205      2.04073
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    511       3.9582      0.22809
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    517       4.2398     -0.01948
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    520       4.3303     -0.00373
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    522       4.4304     -0.00034
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 k-point    31 :      -0.4000    0.2000   -0.3333
  band No.  band energies     occupation 
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    433       1.7080      2.00000
    434       1.7254      2.00000
    435       1.7553      2.00000
    436       1.7642      2.00000
    437       1.7774      2.00000
    438       1.7884      2.00000
    439       1.8004      2.00000
    440       1.8117      2.00000
    441       1.8225      2.00000
    442       1.8516      2.00000
    443       1.8581      2.00000
    444       1.8955      2.00000
    445       1.9276      2.00000
    446       1.9601      2.00000
    447       1.9677      2.00000
    448       1.9839      2.00000
    449       1.9883      2.00000
    450       2.0077      2.00000
    451       2.0767      2.00000
    452       2.0864      2.00000
    453       2.0989      2.00000
    454       2.1107      2.00000
    455       2.1298      2.00000
    456       2.1530      2.00000
    457       2.1665      2.00000
    458       2.1826      2.00000
    459       2.2054      2.00000
    460       2.2290      2.00000
    461       2.2571      2.00000
    462       2.2755      2.00000
    463       2.2875      2.00000
    464       2.3218      2.00000
    465       2.3294      2.00000
    466       2.3480      2.00000
    467       2.3770      2.00000
    468       2.5089      2.00000
    469       2.5254      2.00000
    470       2.5671      2.00000
    471       2.6068      2.00000
    472       2.6209      2.00000
    473       2.6372      2.00000
    474       2.6820      2.00000
    475       2.7140      2.00000
    476       2.8316      2.00000
    477       2.8952      2.00000
    478       2.9389      2.00000
    479       2.9865      2.00000
    480       3.0746      2.00000
    481       3.1079      2.00000
    482       3.1841      2.00002
    483       3.1947      2.00003
    484       3.2657      2.00027
    485       3.2880      2.00049
    486       3.3272      2.00130
    487       3.3501      2.00220
    488       3.3882      2.00497
    489       3.4170      2.00868
    490       3.4388      2.01278
    491       3.4665      2.01996
    492       3.4755      2.02284
    493       3.4818      2.02499
    494       3.5031      2.03318
    495       3.5145      2.03804
    496       3.5174      2.03932
    497       3.5183      2.03975
    498       3.5888      2.06858
    499       3.5952      2.06987
    500       3.6193      2.06973
    501       3.6275      2.06736
    502       3.6481      2.05433
    503       3.6807      2.00695
    504       3.6979      1.96504
    505       3.7039      1.94734
    506       3.7318      1.84248
    507       3.7426      1.79132
    508       3.8082      1.36315
    509       3.8573      0.95798
    510       3.9062      0.56156
    511       3.9622      0.20768
    512       3.9863      0.10220
    513       4.0017      0.04963
    514       4.0563     -0.05415
    515       4.1601     -0.05175
    516       4.1810     -0.04214
    517       4.2443     -0.01815
    518       4.2847     -0.00916
    519       4.2972     -0.00725
    520       4.3423     -0.00289
    521       4.3911     -0.00093
    522       4.4328     -0.00032
    523       4.4855     -0.00007
    524       4.5615     -0.00001
    525       4.6109     -0.00000
    526       4.6505     -0.00000
    527       4.6620     -0.00000
    528       4.6975     -0.00000
    529       4.7402     -0.00000
    530       4.7448     -0.00000
    531       4.7937     -0.00000
    532       4.8169     -0.00000
    533       4.9237     -0.00000
    534       4.9597     -0.00000
    535       4.9820     -0.00000
    536       5.0007     -0.00000
    537       5.0179     -0.00000
    538       5.0510     -0.00000
    539       5.0576     -0.00000
    540       5.0797     -0.00000
    541       5.1135     -0.00000
    542       5.1354     -0.00000
    543       5.1424     -0.00000
    544       5.1623     -0.00000
    545       5.1799     -0.00000
    546       5.2188     -0.00000
    547       5.2393     -0.00000
    548       5.2826     -0.00000
    549       5.3138     -0.00000
    550       5.3479     -0.00000
    551       5.3781     -0.00000
    552       5.3904     -0.00000
    553       5.4053     -0.00000
    554       5.4125     -0.00000
    555       5.4261     -0.00000
    556       5.4499     -0.00000
    557       5.4587     -0.00000
    558       5.4756     -0.00000
    559       5.4955     -0.00000
    560       5.5073     -0.00000
    561       5.5336     -0.00000
    562       5.5469     -0.00000
    563       5.5669     -0.00000
    564       5.6076     -0.00000
    565       5.6119     -0.00000
    566       5.6371     -0.00000
    567       5.6488     -0.00000
    568       5.6619     -0.00000
    569       5.6791     -0.00000
    570       5.7022     -0.00000
    571       5.7155     -0.00000
    572       5.7454     -0.00000
    573       5.7510     -0.00000
    574       5.7604     -0.00000
    575       5.7925     -0.00000
    576       5.8085     -0.00000
    577       5.8173     -0.00000
    578       5.8336     -0.00000
    579       5.8509     -0.00000
    580       5.8855     -0.00000
    581       5.9159     -0.00000
    582       5.9431     -0.00000
    583       5.9830     -0.00000
    584       6.0349     -0.00000
    585       6.0670     -0.00000
    586       6.0789     -0.00000
    587       6.1002     -0.00000
    588       6.1169     -0.00000
    589       6.1382     -0.00000
    590       6.1652     -0.00000
    591       6.1926     -0.00000
    592       6.2119     -0.00000
    593       6.2328     -0.00000
    594       6.2436     -0.00000
    595       6.2655     -0.00000
    596       6.2772     -0.00000
    597       6.2958     -0.00000
    598       6.3086     -0.00000
    599       6.3238     -0.00000
    600       6.3530     -0.00000
    601       6.3665     -0.00000
    602       6.3849     -0.00000
    603       6.3895     -0.00000
    604       6.4082     -0.00000
    605       6.4376     -0.00000
    606       6.4507     -0.00000
    607       6.4741     -0.00000
    608       6.5540     -0.00000
    609       6.5652     -0.00000
    610       6.5846     -0.00000
    611       6.5938     -0.00000
    612       6.6397     -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
-28.637  13.161   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.161   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.314   0.000   0.000   9.139  -0.000  -0.000
  0.063   0.007   0.000 -28.427   0.001  -0.000   9.211  -0.001
 -0.000   0.000   0.000   0.001 -28.316  -0.000  -0.001   9.140
 -0.000  -0.000   9.139  -0.000  -0.000   5.412   0.000   0.000
 -0.026  -0.020  -0.000   9.211  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.140   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.203   0.002  -0.003   0.001   0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.002   4.020   0.000  -0.003   0.002  -0.000  -1.875   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.003   0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.003   0.000   4.017   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.002   0.001   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.001   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  461335.17078461349.18979************    -5.71814    28.79758    -6.57013
  Hartree494498.81184494460.82842************    21.35029    22.58335     6.26312
  E(xc)   -4794.85312 -4794.71495 -4800.30863    -0.22179     0.06383    -0.06658
  Local  ************************************   -24.47752   -53.32283    -0.36144
  n-local   -94.46322   -91.68023  -129.96717    -0.18633     2.30922    -0.48383
  augment  4735.21770  4735.38944  4719.60563    -0.18166    -0.27820     0.01583
  Kinetic 12690.93402 12685.56206 12683.55214    10.82119     0.59315     0.87263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -45.7627588    -45.6439137    -16.4895209      1.3860377      0.7461047     -0.3303902
  in kB      -32.5799570    -32.4953474    -11.7394120      0.9867641      0.5311756     -0.2352153
  external PRESSURE =     -25.6049055 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.170E+00 0.531E-01 0.578E+04   0.130E+00 -.117E-01 -.577E+04   -.108E-02 -.600E-02 -.634E+01   0.230E-01 -.128E-01 -.104E-01
   -.346E+01 0.232E+03 -.575E+04   0.316E+01 -.230E+03 0.574E+04   0.239E+00 -.233E+01 0.489E+01   -.206E-01 0.202E-01 -.598E-03
   -.819E+00 -.143E+00 0.260E+04   0.771E+00 0.159E+00 -.260E+04   0.518E-02 0.894E-02 -.533E+00   0.588E-02 -.347E-02 0.117E-01
   -.665E+01 0.132E+02 -.249E+04   0.679E+01 -.134E+02 0.249E+04   -.114E+00 0.145E+00 0.660E+00   -.663E-02 0.363E-02 0.205E-01
   -.400E+01 -.278E+01 -.791E+03   0.411E+01 0.278E+01 0.791E+03   -.107E+00 0.125E-01 0.964E-02   0.271E-02 0.173E-02 0.185E-01
   -.327E+01 -.291E+01 0.903E+03   0.331E+01 0.295E+01 -.903E+03   0.172E-01 0.533E-02 0.222E-01   0.103E-02 0.225E-02 0.156E-01
   -.847E+02 0.210E+02 -.421E+04   0.848E+02 -.212E+02 0.421E+04   -.142E+00 0.934E-01 -.957E+00   0.342E-01 0.539E-02 -.119E-02
   -.286E+00 -.208E+00 0.430E+04   0.276E+00 0.180E+00 -.430E+04   0.409E-02 0.111E-01 0.122E+01   0.103E-01 0.154E-01 -.724E-02
   -.972E-01 -.355E-01 0.578E+04   0.140E+00 -.327E-01 -.577E+04   -.137E-01 0.698E-02 -.633E+01   0.164E-01 0.313E-01 -.134E-01
   0.327E+02 -.146E+03 -.570E+04   -.337E+02 0.146E+03 0.570E+04   0.104E+01 0.345E+00 -.802E-01   -.272E-01 -.434E-02 -.353E-02
   -.144E+01 -.149E+00 0.260E+04   0.144E+01 0.148E+00 -.260E+04   0.114E-01 0.143E-01 -.512E+00   0.430E-02 0.810E-02 0.122E-02
   -.737E+01 -.166E+02 -.252E+04   0.749E+01 0.167E+02 0.252E+04   -.112E+00 -.156E+00 0.834E-01   -.102E-01 -.298E-02 0.212E-01
   -.128E+02 -.337E+01 -.788E+03   0.127E+02 0.341E+01 0.788E+03   0.603E-01 -.450E-01 -.405E-01   0.753E-03 0.139E-02 0.214E-01
   -.377E+01 -.661E-01 0.900E+03   0.377E+01 0.687E-01 -.901E+03   0.454E-01 0.205E-02 0.608E-01   0.412E-03 0.990E-03 0.104E-01
   0.561E+02 0.204E+01 -.415E+04   -.560E+02 -.178E+01 0.415E+04   -.284E-01 -.324E+00 -.111E+01   0.541E-02 0.174E-01 0.240E-01
   -.317E+00 -.273E-01 0.430E+04   0.303E+00 -.351E-02 -.430E+04   0.289E-02 0.941E-02 0.121E+01   0.575E-02 0.130E-01 -.335E-01
   -.184E+00 -.401E-01 0.578E+04   0.133E+00 0.443E-01 -.577E+04   0.861E-02 0.440E-03 -.634E+01   0.176E-01 -.185E-01 -.147E-01
   -.604E+01 -.684E+02 -.577E+04   0.601E+01 0.684E+02 0.576E+04   -.334E-01 0.488E-01 0.797E+01   -.929E-02 -.119E-01 -.463E-02
   -.110E+01 0.362E+00 0.260E+04   0.109E+01 -.352E+00 -.260E+04   0.207E-02 -.135E-01 -.493E+00   0.431E-02 -.461E-02 -.694E-02
   -.921E+01 0.823E+01 -.248E+04   0.926E+01 -.843E+01 0.248E+04   -.231E-01 0.176E+00 0.101E+01   -.307E-02 -.118E-03 0.194E-01
   -.329E+01 0.561E+01 -.800E+03   0.326E+01 -.562E+01 0.800E+03   0.592E-02 0.522E-02 -.607E-01   0.175E-02 -.280E-02 0.180E-01
   -.369E+01 0.316E+01 0.909E+03   0.374E+01 -.318E+01 -.909E+03   0.123E-01 -.415E-01 -.437E-01   0.118E-02 -.324E-02 0.119E-01
   0.887E+01 -.297E+02 -.428E+04   -.867E+01 0.294E+02 0.428E+04   -.271E+00 0.251E+00 -.102E+01   0.133E-01 -.228E-01 0.219E-01
   -.274E+00 0.201E+00 0.430E+04   0.272E+00 -.177E+00 -.430E+04   0.485E-03 0.156E-02 0.126E+01   0.916E-02 -.284E-01 -.190E-01
   0.123E+00 0.694E-01 0.578E+04   -.128E+00 -.120E-01 -.577E+04   0.907E-02 -.932E-02 -.634E+01   -.117E-01 -.116E-01 -.121E-01
   -.408E+02 -.404E+02 -.574E+04   0.402E+02 0.393E+02 0.574E+04   0.497E+00 0.116E+01 0.638E+01   -.246E-01 0.264E-01 -.591E-02
   0.445E+00 -.183E+00 0.260E+04   -.413E+00 0.183E+00 -.260E+04   0.231E-02 0.630E-02 -.490E+00   -.293E-02 -.311E-02 0.531E-02
   0.494E+01 -.102E+02 -.247E+04   -.496E+01 0.106E+02 0.247E+04   -.623E-02 -.325E+00 0.821E+00   -.452E-02 0.551E-02 -.909E-02
   0.284E+01 -.263E+01 -.802E+03   -.288E+01 0.262E+01 0.802E+03   0.411E-01 0.135E-01 -.663E-01   -.448E-02 0.790E-03 0.135E-01
   0.479E+01 -.199E+01 0.909E+03   -.481E+01 0.197E+01 -.909E+03   -.649E-02 0.374E-01 -.243E-01   -.272E-02 0.239E-02 0.153E-01
   0.745E+02 0.226E+02 -.427E+04   -.745E+02 -.229E+02 0.427E+04   0.157E+00 0.321E+00 -.888E+00   -.487E-01 -.764E-02 -.107E-01
   0.516E+00 -.185E+00 0.430E+04   -.501E+00 0.170E+00 -.430E+04   0.163E-02 -.122E-01 0.123E+01   -.207E-01 0.176E-01 0.235E-02
   0.917E-01 0.185E-01 0.578E+04   -.138E+00 -.330E-01 -.577E+04   0.203E-01 -.671E-02 -.631E+01   -.920E-02 0.259E-01 -.143E-01
   -.657E+02 -.298E+02 -.552E+04   0.658E+02 0.296E+02 0.552E+04   -.123E+00 0.286E+00 0.213E+01   -.394E-02 -.561E-02 0.127E-03
   0.789E+00 -.393E+00 0.260E+04   -.783E+00 0.384E+00 -.260E+04   -.251E-01 0.914E-02 -.508E+00   -.222E-02 0.673E-02 -.310E-02
   0.791E+01 -.911E+01 -.250E+04   -.775E+01 0.899E+01 0.250E+04   -.241E+00 0.111E+00 -.243E+00   -.560E-03 -.230E-02 0.111E-02
   0.698E+01 -.895E+01 -.795E+03   -.694E+01 0.895E+01 0.795E+03   -.332E-01 0.488E-02 0.616E-01   -.366E-02 0.380E-03 0.134E-01
   0.385E+01 -.104E+01 0.905E+03   -.379E+01 0.102E+01 -.905E+03   0.499E-02 0.266E-01 0.127E-01   -.173E-02 0.111E-02 0.908E-02
   -.396E+02 -.104E+02 -.416E+04   0.398E+02 0.109E+02 0.416E+04   -.259E+00 -.604E+00 -.128E+01   -.376E-01 0.910E-02 0.361E-03
   0.522E+00 -.135E-01 0.430E+04   -.500E+00 0.133E-01 -.430E+04   -.280E-02 0.575E-02 0.124E+01   -.158E-01 0.112E-01 -.239E-01
   0.159E+00 -.777E-01 0.578E+04   -.130E+00 0.450E-01 -.577E+04   -.812E-02 0.853E-02 -.633E+01   -.116E-01 -.143E-01 -.155E-01
   0.114E+03 0.522E+02 -.575E+04   -.113E+03 -.507E+02 0.575E+04   -.914E+00 -.143E+01 0.569E+01   -.304E-01 -.210E-01 -.448E-02
   0.539E+00 0.536E+00 0.260E+04   -.512E+00 -.507E+00 -.260E+04   -.719E-02 -.261E-01 -.492E+00   -.257E-02 -.368E-02 -.104E-01
   0.218E+02 0.195E+02 -.248E+04   -.223E+02 -.196E+02 0.248E+04   0.433E+00 0.795E-01 0.632E+00   -.121E-01 -.400E-02 -.905E-02
   -.780E+00 0.903E+01 -.808E+03   0.748E+00 -.902E+01 0.808E+03   0.234E-01 -.102E-01 0.953E-01   -.428E-02 -.569E-03 0.127E-01
   0.397E+01 0.229E+01 0.906E+03   -.402E+01 -.225E+01 -.906E+03   0.846E-02 -.475E-01 0.908E-02   -.257E-02 -.341E-02 0.120E-01
   0.919E+01 -.192E+02 -.430E+04   -.884E+01 0.186E+02 0.431E+04   -.423E+00 0.617E+00 -.118E+01   -.385E-01 -.508E-02 0.546E-02
   0.492E+00 0.210E+00 0.430E+04   -.482E+00 -.181E+00 -.430E+04   0.175E-01 0.112E-02 0.119E+01   -.213E-01 -.287E-01 -.730E-02
   0.344E-01 0.178E-01 0.578E+04   -.294E-02 -.188E-01 -.577E+04   -.851E-02 0.273E-02 -.630E+01   -.113E-01 -.106E-01 -.895E-02
   0.509E+02 -.128E+03 -.577E+04   -.500E+02 0.127E+03 0.577E+04   -.716E+00 0.178E+01 0.552E+01   0.410E-01 0.426E-01 -.638E-02
   0.473E+00 0.166E+00 0.260E+04   -.481E+00 -.187E+00 -.260E+04   0.355E-02 -.164E-01 -.549E+00   -.294E-02 -.309E-02 0.186E-01
   0.525E+01 -.146E+02 -.246E+04   -.528E+01 0.149E+02 0.246E+04   0.460E-01 -.218E+00 0.888E+00   0.123E-01 0.105E-01 0.880E-02
   0.122E+01 0.674E+01 -.776E+03   -.125E+01 -.671E+01 0.776E+03   0.320E-01 -.342E-01 0.558E-02   0.162E-02 0.168E-02 0.729E-02
   -.217E+01 -.162E+01 0.909E+03   0.220E+01 0.164E+01 -.910E+03   -.938E-02 -.356E-02 -.575E-01   0.149E-02 0.297E-02 0.190E-01
   0.189E+01 -.553E+02 -.409E+04   -.195E+01 0.556E+02 0.409E+04   0.709E-01 -.291E+00 -.118E+01   0.147E-01 0.191E-01 -.452E-01
   -.210E+00 -.145E+00 0.430E+04   0.227E+00 0.135E+00 -.430E+04   -.161E-01 -.390E-02 0.122E+01   0.104E-01 0.209E-01 0.116E-01
   0.112E-01 -.356E-01 0.578E+04   -.259E-02 -.333E-01 -.577E+04   -.224E-02 0.165E-01 -.635E+01   -.725E-02 0.314E-01 -.123E-01
   0.441E+01 0.264E+01 -.574E+04   -.397E+01 -.295E+01 0.574E+04   -.247E+00 0.202E+00 0.720E+01   0.294E-01 -.174E-01 -.626E-03
   0.669E+00 -.283E+00 0.260E+04   -.673E+00 0.277E+00 -.260E+04   -.498E-02 0.553E-02 -.526E+00   -.213E-02 0.844E-02 0.727E-02
   0.141E+01 -.365E+01 -.246E+04   -.167E+01 0.348E+01 0.246E+04   0.237E+00 0.156E+00 0.823E+00   0.901E-02 -.551E-02 0.230E-01
   0.257E+01 0.109E+01 -.801E+03   -.259E+01 -.109E+01 0.801E+03   0.230E-01 -.159E-01 0.333E-03   0.378E-02 0.149E-02 0.144E-01
   -.140E+01 -.876E+00 0.911E+03   0.141E+01 0.840E+00 -.911E+03   -.292E-01 0.345E-01 -.333E-01   0.139E-02 0.100E-02 0.125E-01
   -.196E+02 0.524E+02 -.434E+04   0.190E+02 -.518E+02 0.434E+04   0.564E+00 -.633E+00 -.116E+01   0.322E-01 0.262E-01 0.428E-02
   -.212E+00 -.169E-01 0.430E+04   0.202E+00 0.150E-01 -.430E+04   0.316E-02 0.590E-02 0.124E+01   0.101E-01 0.122E-01 -.188E-01
   0.117E-01 0.820E-02 0.578E+04   -.350E-02 0.519E-01 -.577E+04   -.230E-02 -.115E-01 -.630E+01   -.606E-02 -.209E-01 -.129E-01
   -.102E+03 0.134E+03 -.577E+04   0.101E+03 -.133E+03 0.577E+04   0.903E+00 -.173E+01 0.473E+01   0.448E-01 -.221E-01 -.814E-02
   0.792E+00 0.262E+00 0.260E+04   -.813E+00 -.275E+00 -.260E+04   0.125E-01 0.209E-01 -.527E+00   -.172E-02 -.543E-02 0.323E-03
   -.126E+02 0.205E+02 -.248E+04   0.129E+02 -.207E+02 0.248E+04   -.300E+00 0.174E+00 0.624E+00   0.150E-01 -.524E-02 -.238E-02
   0.590E+01 -.516E+01 -.791E+03   -.594E+01 0.512E+01 0.791E+03   0.128E-01 0.282E-01 0.129E+00   0.256E-02 -.341E-02 0.927E-02
   -.238E+01 0.112E+01 0.907E+03   0.246E+01 -.109E+01 -.907E+03   -.213E-01 -.302E-01 -.215E-01   0.148E-02 -.393E-02 0.147E-01
   0.152E+01 0.132E+02 -.423E+04   -.178E+01 -.137E+02 0.423E+04   0.264E+00 0.480E+00 -.106E+01   0.225E-01 -.446E-01 -.101E-01
   -.207E+00 0.189E+00 0.430E+04   0.217E+00 -.145E+00 -.430E+04   -.225E-01 -.466E-02 0.119E+01   0.121E-01 -.331E-01 0.125E-02
   0.845E+01 -.153E+02 -.425E+03   -.853E+01 0.159E+02 0.427E+03   -.347E-02 -.509E+00 -.194E+01   -.961E-03 -.533E-03 -.237E-02
   -.337E+02 0.448E+02 -.379E+03   0.369E+02 -.492E+02 0.383E+03   -.322E+01 0.442E+01 -.435E+01   -.331E-03 0.421E-03 -.207E-03
   0.369E+02 -.460E+02 -.381E+03   -.412E+02 0.505E+02 0.385E+03   0.407E+01 -.455E+01 -.368E+01   -.104E-02 -.609E-03 -.571E-03
   -.501E+01 0.815E+01 -.195E+04   0.591E+01 -.844E+01 0.194E+04   -.481E+00 0.389E+00 0.143E+02   -.300E-02 0.268E-02 -.118E-02
 -----------------------------------------------------------------------------------------------
   -.912E+00 0.190E+01 0.627E+01   0.945E-12 -.533E-12 -.455E-12   0.940E+00 -.190E+01 -.631E+01   -.886E-02 0.617E-02 0.876E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.018375      0.022520      1.640305
      2.34372      2.69100     17.80258        -0.075810     -0.324924      0.072347
      0.79509      0.79509      9.97546        -0.036235      0.020807     -0.043434
      2.39342      2.40585     14.72756         0.022864     -0.019822      0.012526
      0.80713      0.79288     13.14050        -0.000196      0.008743      0.021719
      2.38528      2.38528     11.56565         0.057328      0.042395     -0.074152
      0.85628      0.77918     16.29453        -0.030528     -0.068277      0.130489
      2.38528      2.38528      8.38528         0.004739     -0.001332     -1.649837
      0.79509      3.97546      6.79509         0.045464     -0.029965      1.632358
      2.30138      5.33929     17.94268        -0.002360      0.296899     -0.037479
      0.79509      3.97546      9.97546         0.015235      0.021436     -0.091619
      2.40039      5.56796     14.75272        -0.005336     -0.015031     -0.082821
      0.79405      3.98308     13.14074        -0.001784     -0.001017      0.011306
      2.38528      5.56565     11.56565         0.045420      0.005608     -0.016944
      0.72670      3.99039     16.29412         0.064963     -0.046780      0.109291
      2.38528      5.56565      8.38528        -0.005061     -0.008470     -1.630935
      0.79509      7.15583      6.79509        -0.024710     -0.014008      1.626402
      2.37080      8.62668     17.74453        -0.071718      0.037544      0.128329
      0.79509      7.15583      9.97546        -0.005062     -0.008232      0.002123
      2.39861      8.71817     14.69215         0.028637     -0.030816      0.016786
      0.80264      7.15365     13.14581        -0.015583     -0.008619      0.018651
      2.38528      8.74602     11.56565         0.066532     -0.063949     -0.346057
      0.81997      7.14122     16.34975        -0.052219      0.000026      0.054339
      2.38528      8.74602      8.38528         0.007320     -0.003340     -1.649755
      3.97546      0.79509      6.79509        -0.007048      0.036398      1.634529
      5.44537      2.19829     17.76612        -0.100893      0.090097      0.069877
      3.97546      0.79509      9.97546         0.031518      0.002997      0.034422
      5.55981      2.39558     14.70262        -0.033244      0.031816      0.087099
      3.97396      0.79062     13.14917        -0.001776      0.007893     -0.015061
      5.56565      2.38528     11.56565        -0.030632      0.017294     -0.259743
      3.93887      0.75294     16.33522         0.082966      0.006377      0.106710
      5.56565      2.38528      8.38528        -0.003635     -0.009711     -1.658560
      3.97546      3.97546      6.79509        -0.035202      0.004697      1.633076
      5.55226      5.54677     17.93593        -0.059809      0.113702      0.003266
      3.97546      3.97546      9.97546        -0.021099      0.007024     -0.103319
      5.59017      5.57083     14.73260        -0.085626     -0.014359      0.027652
      3.97989      3.97981     13.14790        -0.001426      0.009342      0.005329
      5.56565      5.56565     11.56565         0.066325      0.008802     -0.183629
      4.02105      3.98301     16.32696        -0.146607     -0.094802      0.124491
      5.56565      5.56565      8.38528         0.003112      0.016587     -1.620495
      3.97546      7.15583      6.79509         0.008672     -0.038603      1.633220
      5.77736      8.85637     17.77732         0.114569      0.043327      0.194580
      3.97546      7.15583      9.97546         0.017079     -0.000914     -0.009281
      5.56525      8.73903     14.72041        -0.028048     -0.033126      0.132380
      3.98211      7.15027     13.14952        -0.013259     -0.005833      0.031329
      5.56565      8.74602     11.56565        -0.045170     -0.015687     -0.164927
      4.01147      7.12775     16.39282        -0.118631      0.000300      0.106011
      5.56565      8.74602      8.38528         0.006013      0.001363     -1.606070
      7.15583      0.79509      6.79509         0.011415     -0.008928      1.645526
      8.88292      2.17058     17.77322         0.192494      0.094062      0.166521
      7.15583      0.79509      9.97546        -0.007540     -0.041000     -0.129957
      8.74995      2.39083     14.69406         0.025520      0.032281      0.120845
      7.15415      0.79980     13.13435        -0.000360      0.001694      0.016058
      8.74602      2.38528     11.56565         0.020882      0.024007     -0.278261
      7.14155      0.84183     16.25000         0.023202      0.065962      0.264320
      8.74602      2.38528      8.38528         0.010739      0.006930     -1.667700
      7.15583      3.97546      6.79509        -0.001155     -0.021140      1.638170
      8.75428      5.63216     17.72937         0.222953     -0.124983      0.079527
      7.15583      3.97546      9.97546        -0.011165      0.008247      0.108861
      8.73471      5.57616     14.69775        -0.013259     -0.026135      0.076571
      7.15235      3.98316     13.14901         0.004960     -0.006266      0.026715
      8.74602      5.56565     11.56565        -0.021831     -0.000599     -0.324145
      7.14048      3.99348     16.39312        -0.024414     -0.004417      0.107601
      8.74602      5.56565      8.38528         0.002680      0.016125     -1.627128
      7.15583      7.15583      6.79509        -0.000461      0.027572      1.634919
      8.65108      8.99703     17.78977        -0.156969     -0.156796      0.126975
      7.15583      7.15583      9.97546        -0.009662      0.001661     -0.102294
      8.76149      8.75196     14.71677        -0.018249     -0.028108      0.077644
      7.16055      7.15827     13.14031        -0.021447     -0.019384      0.017436
      8.74602      8.74602     11.56565         0.061744     -0.003034     -0.129450
      7.18182      7.15976     16.33582         0.020276      0.005398      0.132064
      8.74602      8.74602      8.38528        -0.000819      0.005455     -1.623249
      2.32678      5.82555     19.65654        -0.088117      0.065884     -0.076211
      5.77373      4.76662     20.53938        -0.072577      0.039287     -0.201918
      4.72751      6.06219     20.43449        -0.176049     -0.056387     -0.064268
      5.30506      5.41380     19.89278         0.415535      0.106232     -0.071997
 -----------------------------------------------------------------------------------
    total drift:                                0.018921      0.006105      0.046388


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.5532120258 eV

  energy  without entropy=     -906.6101996969  energy(sigma->0) =     -906.57220792
 
 d Force = 0.4037911E-01[ 0.295E-01, 0.512E-01]  d Energy = 0.4064015E-01-0.261E-03
 d Force = 0.3344199E+03[ 0.334E+03, 0.335E+03]  d Ewald  = 0.3344197E+03 0.199E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.040640  1 .order   -0.040379   -0.051233   -0.029525
  (g-gl).g = 0.597E-01      g.g   = 0.884E-01  gl.gl    = 0.170E+00
 g(Force)  = 0.884E-01   g(Stress)= 0.000E+00 ortho     =-0.568E-05
 gamma     =   0.35082
 trial     =   0.57950
 opt step  =   1.26073  (harmonic =   1.36766) maximal distance =0.03238447
 next E    =  -906.570990   (d E  =  -0.05842)


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




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



 eigenvalue-minimisations  : 46784
 total energy-change (2. order) : 0.1328166E+00  (-0.9885303E+00)
 number of electron    1015.9998912 magnetization 
 augmentation part      306.8124933 magnetization 

  free energy =  -0.906420397601E+03  energy without entropy=  -0.906475622185E+03


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




----------------------------------------- Iteration   23(   2)  ---------------------------------------



 eigenvalue-minimisations  : 48532
 total energy-change (2. order) :-0.1541513E+00  (-0.1704796E+00)
 number of electron    1015.9998912 magnetization 
 augmentation part      306.8108923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  0.7671

  free energy =  -0.906574548868E+03  energy without entropy=  -0.906628318936E+03


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




----------------------------------------- Iteration   23(   3)  ---------------------------------------



 eigenvalue-minimisations  : 57808
 total energy-change (2. order) :-0.8447751E-02  (-0.5952066E-02)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8111451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  0.6576  0.5227

  free energy =  -0.906582996619E+03  energy without entropy=  -0.906645534582E+03


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




----------------------------------------- Iteration   23(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60760
 total energy-change (2. order) : 0.5788914E-02  (-0.4129280E-02)
 number of electron    1015.9998912 magnetization 
 augmentation part      306.8151843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  1.0891  1.0891  0.0955

  free energy =  -0.906577207705E+03  energy without entropy=  -0.906627253211E+03


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




----------------------------------------- Iteration   23(   5)  ---------------------------------------



 eigenvalue-minimisations  : 61568
 total energy-change (2. order) :-0.5317946E-03  (-0.2434925E-02)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8236191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  1.7386  0.9648  0.3157  0.0894

  free energy =  -0.906577739500E+03  energy without entropy=  -0.906633574742E+03


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




----------------------------------------- Iteration   23(   6)  ---------------------------------------



 eigenvalue-minimisations  : 59336
 total energy-change (2. order) : 0.3987209E-02  (-0.1384114E-02)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8162983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.0354  0.9306  0.5478  0.0893  0.2336

  free energy =  -0.906573752291E+03  energy without entropy=  -0.906629213202E+03


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




----------------------------------------- Iteration   23(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58344
 total energy-change (2. order) : 0.4325054E-03  (-0.4303324E-03)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8177180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  1.9926  0.9208  0.9208  0.0893  0.2384  0.3690

  free energy =  -0.906573319785E+03  energy without entropy=  -0.906628548211E+03


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




----------------------------------------- Iteration   23(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56520
 total energy-change (2. order) : 0.7447033E-04  (-0.6676279E-04)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8168778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  1.8896  1.0169  1.0169  0.0893  0.5246  0.4049  0.2357

  free energy =  -0.906573245315E+03  energy without entropy=  -0.906628343949E+03


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




----------------------------------------- Iteration   23(   9)  ---------------------------------------



 eigenvalue-minimisations  : 56280
 total energy-change (2. order) : 0.2352931E-04  (-0.2172160E-04)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8170348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  1.9209  1.1962  1.1962  0.7966  0.0893  0.4297  0.2353  0.3317

  free energy =  -0.906573221785E+03  energy without entropy=  -0.906628354057E+03


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




----------------------------------------- Iteration   23(  10)  ---------------------------------------



 eigenvalue-minimisations  : 52120
 total energy-change (2. order) : 0.7945928E-06  (-0.1278738E-04)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8170737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.3011  1.2526  1.2526  0.8400  0.6219  0.0893  0.3874  0.2355  0.2754

  free energy =  -0.906573220991E+03  energy without entropy=  -0.906628349628E+03


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




----------------------------------------- Iteration   23(  11)  ---------------------------------------



 eigenvalue-minimisations  : 44656
 total energy-change (2. order) : 0.1607492E-05  (-0.6762690E-05)
 number of electron    1015.9998911 magnetization 
 augmentation part      306.8170737 magnetization 

  free energy =  -0.906573219383E+03  energy without entropy=  -0.906628357060E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1333       2 -68.1049       3 -68.2101       4 -68.2333       5 -68.1855
       6 -68.1772       7 -68.1117       8 -68.0945       9 -68.1371      10 -67.9989
      11 -68.2140      12 -68.2102      13 -68.1809      14 -68.1652      15 -68.0621
      16 -68.1008      17 -68.1339      18 -68.1268      19 -68.2120      20 -68.2126
      21 -68.1792      22 -68.1718      23 -68.0848      24 -68.0930      25 -68.1311
      26 -68.0669      27 -68.2070      28 -68.2165      29 -68.1743      30 -68.1688
      31 -68.1142      32 -68.0961      33 -68.1416      34 -68.2580      35 -68.2185
      36 -68.1920      37 -68.1943      38 -68.1613      39 -68.0423      40 -68.1007
      41 -68.1361      42 -68.1343      43 -68.2175      44 -68.2358      45 -68.1893
      46 -68.1643      47 -68.1101      48 -68.1010      49 -68.1461      50 -68.0682
      51 -68.2163      52 -68.2121      53 -68.1915      54 -68.1707      55 -68.0587
      56 -68.0942      57 -68.1308      58 -68.0676      59 -68.2004      60 -68.2060
      61 -68.1698      62 -68.1631      63 -68.1006      64 -68.0965      65 -68.1404
      66 -68.1415      67 -68.2182      68 -68.2282      69 -68.1953      70 -68.1656
      71 -68.1086      72 -68.0991      73 -31.4138      74 -35.7840      75 -35.8475
      76 -65.5898
 
 
 
 E-fermi :   3.8515     XC(G=0):  -8.0072     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -70.2181      2.00000
      3     -70.2060      2.00000
      4     -70.2050      2.00000
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     12     -70.1749      2.00000
     13     -70.1735      2.00000
     14     -70.1679      2.00000
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     16     -70.1648      2.00000
     17     -70.1623      2.00000
     18     -70.1585      2.00000
     19     -70.1568      2.00000
     20     -70.1512      2.00000
     21     -70.1419      2.00000
     22     -70.1359      2.00000
     23     -70.1355      2.00000
     24     -70.1338      2.00000
     25     -70.1305      2.00000
     26     -70.1303      2.00000
     27     -70.1258      2.00000
     28     -70.1236      2.00000
     29     -70.1209      2.00000
     30     -70.1075      2.00000
     31     -70.1035      2.00000
     32     -70.1024      2.00000
     33     -70.1018      2.00000
     34     -70.0994      2.00000
     35     -70.0966      2.00000
     36     -70.0946      2.00000
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     39     -70.0887      2.00000
     40     -70.0872      2.00000
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     44     -70.0792      2.00000
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     47     -70.0673      2.00000
     48     -70.0661      2.00000
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     50     -70.0625      2.00000
     51     -70.0599      2.00000
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     56     -70.0341      2.00000
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     60     -70.0260      2.00000
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     64     -70.0170      2.00000
     65     -70.0073      2.00000
     66     -70.0039      2.00000
     67     -69.9946      2.00000
     68     -69.9835      2.00000
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     70     -69.9693      2.00000
     71     -69.9544      2.00000
     72     -69.9249      2.00000
     73     -35.0311      2.00000
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     76     -34.9889      2.00000
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    200     -34.1562      2.00000
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 k-point    24 :      -0.2000    0.2000    0.3333
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 k-point    25 :      -0.2000   -0.2000    0.3333
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    279     -33.8165      2.00000
    280     -33.8117      2.00000
    281     -33.8010      2.00000
    282     -33.7875      2.00000
    283     -33.7831      2.00000
    284     -33.7690      2.00000
    285     -33.7630      2.00000
    286     -33.7565      2.00000
    287     -33.7466      2.00000
    288     -33.7306      2.00000
    289     -12.8501      2.00000
    290      -4.5259      2.00000
    291      -4.1352      2.00000
    292      -4.0779      2.00000
    293      -4.0701      2.00000
    294      -3.7110      2.00000
    295      -3.6628      2.00000
    296      -3.3134      2.00000
    297      -3.3042      2.00000
    298      -2.9196      2.00000
    299      -2.6440      2.00000
    300      -2.4366      2.00000
    301      -2.3007      2.00000
    302      -2.1391      2.00000
    303      -1.9330      2.00000
    304      -1.9001      2.00000
    305      -1.8482      2.00000
    306      -1.7129      2.00000
    307      -1.7004      2.00000
    308      -1.6838      2.00000
    309      -1.6792      2.00000
    310      -1.5195      2.00000
    311      -1.5125      2.00000
    312      -1.4872      2.00000
    313      -1.4656      2.00000
    314      -1.4135      2.00000
    315      -1.3961      2.00000
    316      -1.3771      2.00000
    317      -1.3154      2.00000
    318      -1.2625      2.00000
    319      -1.2540      2.00000
    320      -1.2428      2.00000
    321      -1.2377      2.00000
    322      -1.2163      2.00000
    323      -1.1542      2.00000
    324      -1.1292      2.00000
    325      -1.0868      2.00000
    326      -1.0762      2.00000
    327      -1.0681      2.00000
    328      -1.0570      2.00000
    329      -1.0381      2.00000
    330      -1.0073      2.00000
    331      -0.9819      2.00000
    332      -0.9707      2.00000
    333      -0.9502      2.00000
    334      -0.9081      2.00000
    335      -0.8962      2.00000
    336      -0.8449      2.00000
    337      -0.8305      2.00000
    338      -0.8121      2.00000
    339      -0.7978      2.00000
    340      -0.7263      2.00000
    341      -0.7130      2.00000
    342      -0.6635      2.00000
    343      -0.6338      2.00000
    344      -0.6149      2.00000
    345      -0.5779      2.00000
    346      -0.5726      2.00000
    347      -0.4566      2.00000
    348      -0.4019      2.00000
    349      -0.3726      2.00000
    350      -0.3385      2.00000
    351      -0.2950      2.00000
    352      -0.2661      2.00000
    353      -0.1760      2.00000
    354      -0.1552      2.00000
    355      -0.1267      2.00000
    356      -0.1138      2.00000
    357      -0.1049      2.00000
    358      -0.0624      2.00000
    359      -0.0598      2.00000
    360      -0.0453      2.00000
    361      -0.0161      2.00000
    362       0.0206      2.00000
    363       0.0243      2.00000
    364       0.0538      2.00000
    365       0.0668      2.00000
    366       0.0966      2.00000
    367       0.1141      2.00000
    368       0.1911      2.00000
    369       0.2688      2.00000
    370       0.3415      2.00000
    371       0.4005      2.00000
    372       0.4444      2.00000
    373       0.4557      2.00000
    374       0.4833      2.00000
    375       0.4905      2.00000
    376       0.4957      2.00000
    377       0.5259      2.00000
    378       0.5308      2.00000
    379       0.5441      2.00000
    380       0.5517      2.00000
    381       0.5602      2.00000
    382       0.5763      2.00000
    383       0.5819      2.00000
    384       0.5965      2.00000
    385       0.6072      2.00000
    386       0.6161      2.00000
    387       0.6488      2.00000
    388       0.7112      2.00000
    389       0.7400      2.00000
    390       0.7507      2.00000
    391       0.7734      2.00000
    392       0.8120      2.00000
    393       0.8419      2.00000
    394       0.8558      2.00000
    395       0.8743      2.00000
    396       0.8789      2.00000
    397       0.9078      2.00000
    398       0.9150      2.00000
    399       0.9318      2.00000
    400       0.9726      2.00000
    401       1.0048      2.00000
    402       1.0216      2.00000
    403       1.0704      2.00000
    404       1.0907      2.00000
    405       1.1289      2.00000
    406       1.1398      2.00000
    407       1.1690      2.00000
    408       1.2139      2.00000
    409       1.2222      2.00000
    410       1.2360      2.00000
    411       1.2578      2.00000
    412       1.3010      2.00000
    413       1.3232      2.00000
    414       1.3444      2.00000
    415       1.3503      2.00000
    416       1.3670      2.00000
    417       1.3785      2.00000
    418       1.4008      2.00000
    419       1.4024      2.00000
    420       1.4200      2.00000
    421       1.4437      2.00000
    422       1.4551      2.00000
    423       1.5045      2.00000
    424       1.5275      2.00000
    425       1.5374      2.00000
    426       1.5400      2.00000
    427       1.5506      2.00000
    428       1.5619      2.00000
    429       1.5776      2.00000
    430       1.5934      2.00000
    431       1.6155      2.00000
    432       1.6798      2.00000
    433       1.7068      2.00000
    434       1.7232      2.00000
    435       1.7556      2.00000
    436       1.7628      2.00000
    437       1.7746      2.00000
    438       1.7855      2.00000
    439       1.7985      2.00000
    440       1.8100      2.00000
    441       1.8204      2.00000
    442       1.8512      2.00000
    443       1.8584      2.00000
    444       1.8950      2.00000
    445       1.9261      2.00000
    446       1.9571      2.00000
    447       1.9644      2.00000
    448       1.9820      2.00000
    449       1.9860      2.00000
    450       2.0057      2.00000
    451       2.0746      2.00000
    452       2.0837      2.00000
    453       2.0985      2.00000
    454       2.1091      2.00000
    455       2.1296      2.00000
    456       2.1525      2.00000
    457       2.1637      2.00000
    458       2.1798      2.00000
    459       2.2027      2.00000
    460       2.2261      2.00000
    461       2.2553      2.00000
    462       2.2726      2.00000
    463       2.2858      2.00000
    464       2.3182      2.00000
    465       2.3254      2.00000
    466       2.3471      2.00000
    467       2.3779      2.00000
    468       2.5045      2.00000
    469       2.5198      2.00000
    470       2.5647      2.00000
    471       2.6015      2.00000
    472       2.6182      2.00000
    473       2.6343      2.00000
    474       2.6804      2.00000
    475       2.7109      2.00000
    476       2.8173      2.00000
    477       2.8943      2.00000
    478       2.9214      2.00000
    479       2.9775      2.00000
    480       3.0667      2.00000
    481       3.1053      2.00000
    482       3.1745      2.00002
    483       3.1914      2.00003
    484       3.2628      2.00026
    485       3.2842      2.00045
    486       3.3217      2.00116
    487       3.3470      2.00209
    488       3.3861      2.00484
    489       3.4123      2.00807
    490       3.4387      2.01294
    491       3.4654      2.01990
    492       3.4744      2.02276
    493       3.4815      2.02519
    494       3.4998      2.03217
    495       3.5132      2.03786
    496       3.5157      2.03895
    497       3.5165      2.03931
    498       3.5875      2.06849
    499       3.5941      2.06982
    500       3.6179      2.06984
    501       3.6265      2.06741
    502       3.6470      2.05463
    503       3.6789      2.00884
    504       3.6956      1.96915
    505       3.7027      1.94853
    506       3.7324      1.83565
    507       3.7423      1.78854
    508       3.8072      1.36490
    509       3.8589      0.93742
    510       3.9066      0.55271
    511       3.9645      0.19231
    512       3.9856      0.10148
    513       4.0058      0.03513
    514       4.0566     -0.05516
    515       4.1578     -0.05246
    516       4.1821     -0.04127
    517       4.2532     -0.01553
    518       4.2838     -0.00917
    519       4.2977     -0.00706
    520       4.3462     -0.00260
    521       4.3938     -0.00085
    522       4.4348     -0.00030
    523       4.4887     -0.00006
    524       4.5633     -0.00001
    525       4.6142     -0.00000
    526       4.6489     -0.00000
    527       4.6577     -0.00000
    528       4.6981     -0.00000
    529       4.7354     -0.00000
    530       4.7424     -0.00000
    531       4.7978     -0.00000
    532       4.8209     -0.00000
    533       4.9220     -0.00000
    534       4.9559     -0.00000
    535       4.9745     -0.00000
    536       4.9970     -0.00000
    537       5.0156     -0.00000
    538       5.0480     -0.00000
    539       5.0555     -0.00000
    540       5.0773     -0.00000
    541       5.1083     -0.00000
    542       5.1312     -0.00000
    543       5.1384     -0.00000
    544       5.1585     -0.00000
    545       5.1766     -0.00000
    546       5.2143     -0.00000
    547       5.2374     -0.00000
    548       5.2791     -0.00000
    549       5.3133     -0.00000
    550       5.3447     -0.00000
    551       5.3744     -0.00000
    552       5.3890     -0.00000
    553       5.4040     -0.00000
    554       5.4108     -0.00000
    555       5.4243     -0.00000
    556       5.4463     -0.00000
    557       5.4588     -0.00000
    558       5.4738     -0.00000
    559       5.4942     -0.00000
    560       5.5084     -0.00000
    561       5.5327     -0.00000
    562       5.5451     -0.00000
    563       5.5667     -0.00000
    564       5.6044     -0.00000
    565       5.6104     -0.00000
    566       5.6362     -0.00000
    567       5.6482     -0.00000
    568       5.6639     -0.00000
    569       5.6784     -0.00000
    570       5.7012     -0.00000
    571       5.7160     -0.00000
    572       5.7420     -0.00000
    573       5.7491     -0.00000
    574       5.7567     -0.00000
    575       5.7936     -0.00000
    576       5.8086     -0.00000
    577       5.8173     -0.00000
    578       5.8320     -0.00000
    579       5.8523     -0.00000
    580       5.8864     -0.00000
    581       5.9158     -0.00000
    582       5.9399     -0.00000
    583       5.9789     -0.00000
    584       6.0307     -0.00000
    585       6.0583     -0.00000
    586       6.0737     -0.00000
    587       6.0979     -0.00000
    588       6.1168     -0.00000
    589       6.1362     -0.00000
    590       6.1611     -0.00000
    591       6.1881     -0.00000
    592       6.2076     -0.00000
    593       6.2291     -0.00000
    594       6.2423     -0.00000
    595       6.2594     -0.00000
    596       6.2713     -0.00000
    597       6.2920     -0.00000
    598       6.3063     -0.00000
    599       6.3206     -0.00000
    600       6.3483     -0.00000
    601       6.3655     -0.00000
    602       6.3830     -0.00000
    603       6.3861     -0.00000
    604       6.4041     -0.00000
    605       6.4315     -0.00000
    606       6.4470     -0.00000
    607       6.4676     -0.00000
    608       6.5491     -0.00000
    609       6.5613     -0.00000
    610       6.5824     -0.00000
    611       6.5909     -0.00000
    612       6.6393     -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
-28.637  13.161   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.161   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.315   0.000   0.000   9.140  -0.000  -0.000
  0.063   0.007   0.000 -28.428   0.001  -0.000   9.211  -0.001
 -0.000   0.000   0.000   0.001 -28.316  -0.000  -0.001   9.141
 -0.000  -0.000   9.140  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.211  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.141   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123   0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
 -0.000   0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.001   4.020   0.000  -0.004   0.002  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.004   0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.017   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.001   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.001   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460927.01627460941.18128************    -2.15202    30.86804    -0.58598
  Hartree494096.38985494059.43705************    24.12496    22.85009    10.74288
  E(xc)   -4794.68683 -4794.55632 -4800.13581    -0.22262     0.06391    -0.06422
  Local  ************************************   -30.71553   -55.56376   -11.26284
  n-local   -94.36290   -91.62436  -129.98445    -0.20857     2.43021    -0.38401
  augment  4735.36468  4735.44557  4719.57410    -0.17015    -0.31914     0.02458
  Kinetic 12690.30645 12684.96119 12682.26058    10.86583     0.81468     1.06303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -46.2637290    -46.3235335    -17.4140644      1.5219094      1.1440351     -0.4665550
  in kB      -32.9366136    -32.9791903    -12.3976239      1.0834955      0.8144748     -0.3321553
  external PRESSURE =     -26.1044759 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.173E+00 0.518E-01 0.577E+04   0.122E+00 -.252E-01 -.577E+04   -.313E-03 -.612E-02 -.635E+01   0.307E-01 0.265E-02 -.188E-01
   -.554E+01 0.236E+03 -.574E+04   0.518E+01 -.234E+03 0.574E+04   0.303E+00 -.234E+01 0.483E+01   -.284E-01 0.213E-01 0.403E-02
   -.752E+00 -.715E-01 0.260E+04   0.710E+00 0.805E-01 -.260E+04   0.927E-03 0.104E-01 -.528E+00   0.711E-02 0.150E-02 0.743E-02
   -.494E+01 0.185E+02 -.249E+04   0.507E+01 -.188E+02 0.249E+04   -.125E+00 0.150E+00 0.639E+00   -.891E-02 -.728E-05 0.223E-01
   -.239E+01 -.285E+01 -.792E+03   0.250E+01 0.284E+01 0.792E+03   -.109E+00 0.116E-01 0.256E-01   0.261E-02 0.180E-02 0.217E-01
   -.290E+01 -.230E+01 0.902E+03   0.293E+01 0.232E+01 -.902E+03   0.231E-01 0.131E-01 0.213E-01   0.534E-03 0.364E-02 0.126E-01
   -.847E+02 0.224E+02 -.420E+04   0.848E+02 -.225E+02 0.420E+04   -.161E+00 0.107E+00 -.932E+00   0.496E-01 -.665E-03 0.939E-03
   -.248E+00 -.177E+00 0.429E+04   0.237E+00 0.126E+00 -.430E+04   0.466E-02 0.130E-01 0.122E+01   0.915E-02 0.356E-01 -.301E-01
   -.868E-01 -.430E-01 0.577E+04   0.125E+00 -.319E-01 -.577E+04   -.136E-01 0.722E-02 -.632E+01   0.216E-01 0.371E-01 -.250E-01
   0.329E+02 -.147E+03 -.570E+04   -.339E+02 0.147E+03 0.570E+04   0.102E+01 0.348E+00 -.111E+00   -.377E-01 0.346E-02 0.414E-02
   -.130E+01 -.839E-01 0.260E+04   0.130E+01 0.921E-01 -.260E+04   0.950E-02 0.776E-02 -.510E+00   0.494E-02 0.848E-02 -.168E-01
   -.613E+01 -.171E+02 -.251E+04   0.624E+01 0.173E+02 0.251E+04   -.112E+00 -.166E+00 0.378E-01   -.135E-01 -.217E-03 0.273E-01
   -.117E+02 -.192E+01 -.786E+03   0.117E+02 0.197E+01 0.786E+03   0.654E-01 -.401E-01 -.276E-01   -.813E-03 0.306E-03 0.229E-01
   -.347E+01 -.677E+00 0.900E+03   0.347E+01 0.685E+00 -.900E+03   0.472E-01 0.567E-02 0.609E-01   -.439E-03 -.141E-02 0.592E-02
   0.608E+02 0.700E+01 -.414E+04   -.607E+02 -.680E+01 0.414E+04   -.285E-01 -.341E+00 -.108E+01   0.595E-02 0.268E-01 0.330E-01
   -.285E+00 -.657E-01 0.429E+04   0.277E+00 0.507E-01 -.430E+04   0.284E-02 0.911E-02 0.121E+01   0.154E-02 -.344E-02 -.610E-01
   -.180E+00 -.322E-01 0.577E+04   0.123E+00 0.570E-01 -.577E+04   0.851E-02 0.578E-03 -.634E+01   0.230E-01 -.397E-01 -.248E-01
   -.982E+01 -.729E+02 -.577E+04   0.983E+01 0.729E+02 0.576E+04   -.351E-01 0.735E-01 0.802E+01   -.114E-01 -.163E-01 -.805E-03
   -.102E+01 0.241E+00 0.260E+04   0.101E+01 -.231E+00 -.260E+04   -.103E-02 -.103E-01 -.488E+00   0.473E-02 -.998E-02 -.157E-01
   -.950E+01 0.347E+01 -.248E+04   0.956E+01 -.364E+01 0.247E+04   -.357E-01 0.194E+00 0.103E+01   -.364E-02 0.911E-03 0.284E-01
   -.230E+01 0.473E+01 -.799E+03   0.228E+01 -.474E+01 0.799E+03   0.143E-01 -.711E-02 -.644E-01   0.450E-03 -.194E-02 0.221E-01
   -.364E+01 0.295E+01 0.907E+03   0.369E+01 -.297E+01 -.908E+03   0.168E-01 -.433E-01 -.468E-01   0.637E-03 -.212E-02 0.129E-01
   0.152E+02 -.347E+02 -.427E+04   -.151E+02 0.345E+02 0.427E+04   -.288E+00 0.254E+00 -.995E+00   0.199E-01 -.261E-01 0.358E-01
   -.253E+00 0.207E+00 0.429E+04   0.251E+00 -.177E+00 -.430E+04   0.157E-02 0.282E-03 0.126E+01   0.715E-02 -.321E-01 -.279E-01
   0.137E+00 0.686E-01 0.577E+04   -.130E+00 -.295E-01 -.577E+04   0.880E-02 -.899E-02 -.634E+01   -.196E-01 0.492E-02 -.210E-01
   -.444E+02 -.401E+02 -.574E+04   0.438E+02 0.390E+02 0.574E+04   0.548E+00 0.115E+01 0.635E+01   -.344E-01 0.285E-01 -.472E-02
   0.502E+00 -.320E-01 0.260E+04   -.471E+00 0.257E-01 -.260E+04   0.393E-02 0.742E-02 -.486E+00   -.467E-02 0.208E-02 0.112E-02
   0.120E+01 -.643E+01 -.247E+04   -.120E+01 0.675E+01 0.247E+04   0.375E-03 -.343E+00 0.799E+00   -.612E-02 0.449E-02 -.186E-01
   0.214E+01 -.187E+01 -.802E+03   -.219E+01 0.186E+01 0.802E+03   0.478E-01 0.793E-02 -.502E-01   -.501E-02 0.374E-03 0.164E-01
   0.435E+01 -.190E+01 0.907E+03   -.437E+01 0.187E+01 -.907E+03   -.759E-02 0.437E-01 -.244E-01   -.250E-02 0.360E-02 0.139E-01
   0.760E+02 0.276E+02 -.427E+04   -.761E+02 -.279E+02 0.427E+04   0.148E+00 0.317E+00 -.836E+00   -.688E-01 -.187E-01 -.133E-01
   0.491E+00 -.186E+00 0.429E+04   -.467E+00 0.149E+00 -.430E+04   0.163E-04 -.999E-02 0.123E+01   -.277E-01 0.377E-01 -.132E-01
   0.927E-01 0.143E-01 0.577E+04   -.133E+00 -.290E-01 -.577E+04   0.204E-01 -.727E-02 -.631E+01   -.171E-01 0.280E-01 -.259E-01
   -.729E+02 -.296E+02 -.552E+04   0.730E+02 0.295E+02 0.552E+04   -.489E-01 0.323E+00 0.212E+01   -.444E-02 0.117E-02 0.847E-02
   0.751E+00 -.367E+00 0.260E+04   -.745E+00 0.370E+00 -.259E+04   -.237E-01 0.319E-02 -.507E+00   -.403E-02 0.628E-02 -.195E-01
   0.256E+01 -.985E+01 -.250E+04   -.237E+01 0.973E+01 0.250E+04   -.245E+00 0.114E+00 -.264E+00   0.795E-03 -.402E-03 0.217E-03
   0.693E+01 -.770E+01 -.791E+03   -.689E+01 0.771E+01 0.791E+03   -.415E-01 0.303E-02 0.745E-01   -.395E-02 -.120E-02 0.126E-01
   0.300E+01 -.151E+01 0.904E+03   -.293E+01 0.149E+01 -.904E+03   0.465E-02 0.285E-01 0.176E-01   -.103E-02 -.107E-02 0.662E-02
   -.419E+02 -.424E+01 -.416E+04   0.421E+02 0.468E+01 0.416E+04   -.255E+00 -.635E+00 -.127E+01   -.495E-01 0.154E-01 -.110E-02
   0.475E+00 -.494E-01 0.429E+04   -.447E+00 0.658E-01 -.430E+04   -.256E-02 0.661E-02 0.124E+01   -.206E-01 -.619E-02 -.428E-01
   0.166E+00 -.746E-01 0.577E+04   -.126E+00 0.585E-01 -.577E+04   -.919E-02 0.930E-02 -.632E+01   -.208E-01 -.329E-01 -.253E-01
   0.125E+03 0.550E+02 -.575E+04   -.124E+03 -.534E+02 0.574E+04   -.110E+01 -.149E+01 0.563E+01   -.422E-01 -.330E-01 -.402E-02
   0.492E+00 0.377E+00 0.259E+04   -.469E+00 -.352E+00 -.259E+04   -.405E-02 -.215E-01 -.486E+00   -.437E-02 -.845E-02 -.170E-01
   0.198E+02 0.160E+02 -.249E+04   -.203E+02 -.161E+02 0.249E+04   0.454E+00 0.104E+00 0.594E+00   -.152E-01 -.479E-02 -.137E-01
   -.164E+01 0.759E+01 -.806E+03   0.161E+01 -.759E+01 0.806E+03   0.133E-01 -.163E-01 0.926E-01   -.430E-02 0.134E-02 0.156E-01
   0.398E+01 0.257E+01 0.903E+03   -.403E+01 -.254E+01 -.904E+03   0.431E-02 -.549E-01 0.169E-01   -.198E-02 -.243E-02 0.150E-01
   0.329E+01 -.308E+02 -.430E+04   -.293E+01 0.303E+02 0.431E+04   -.386E+00 0.662E+00 -.118E+01   -.528E-01 -.197E-03 0.123E-01
   0.487E+00 0.248E+00 0.429E+04   -.467E+00 -.212E+00 -.430E+04   0.163E-01 -.136E-02 0.119E+01   -.282E-01 -.314E-01 -.770E-02
   0.249E-01 0.109E-01 0.577E+04   0.715E-02 -.322E-01 -.577E+04   -.881E-02 0.344E-02 -.630E+01   -.111E-01 0.588E-02 -.162E-01
   0.571E+02 -.133E+03 -.577E+04   -.562E+02 0.131E+03 0.576E+04   -.814E+00 0.182E+01 0.547E+01   0.563E-01 0.523E-01 -.425E-02
   0.361E+00 0.237E+00 0.260E+04   -.369E+00 -.268E+00 -.260E+04   0.449E-02 -.155E-01 -.546E+00   -.244E-02 0.177E-02 0.202E-01
   0.803E+01 -.110E+02 -.247E+04   -.809E+01 0.112E+02 0.247E+04   0.514E-01 -.237E+00 0.854E+00   0.159E-01 0.124E-01 0.373E-02
   0.380E+00 0.696E+01 -.777E+03   -.414E+00 -.692E+01 0.777E+03   0.354E-01 -.337E-01 0.655E-01   0.229E-02 0.131E-02 0.733E-02
   -.224E+01 -.132E+01 0.907E+03   0.227E+01 0.134E+01 -.907E+03   -.561E-02 0.199E-02 -.559E-01   0.180E-02 0.453E-02 0.177E-01
   0.193E+01 -.596E+02 -.408E+04   -.199E+01 0.599E+02 0.408E+04   0.762E-01 -.322E+00 -.115E+01   0.186E-01 0.154E-01 -.618E-01
   -.225E+00 -.149E+00 0.430E+04   0.232E+00 0.114E+00 -.430E+04   -.153E-01 -.144E-02 0.123E+01   0.186E-01 0.432E-01 -.420E-02
   -.181E-02 -.489E-01 0.577E+04   0.778E-02 -.259E-01 -.577E+04   -.253E-02 0.171E-01 -.636E+01   -.445E-02 0.360E-01 -.228E-01
   0.156E+02 0.138E+01 -.574E+04   -.152E+02 -.167E+01 0.573E+04   -.306E+00 0.209E+00 0.726E+01   0.395E-01 -.158E-01 0.302E-02
   0.580E+00 -.330E+00 0.260E+04   -.586E+00 0.330E+00 -.260E+04   -.331E-02 -.459E-03 -.519E+00   -.956E-03 0.884E-02 -.505E-02
   0.503E+01 -.362E+01 -.246E+04   -.531E+01 0.344E+01 0.246E+04   0.260E+00 0.152E+00 0.824E+00   0.110E-01 -.513E-02 0.292E-01
   0.209E+01 0.243E+01 -.802E+03   -.212E+01 -.241E+01 0.802E+03   0.117E-01 -.110E-01 0.913E-02   0.556E-02 0.105E-02 0.141E-01
   -.937E+00 -.114E+01 0.909E+03   0.946E+00 0.111E+01 -.910E+03   -.329E-01 0.347E-01 -.316E-01   0.156E-02 -.114E-02 0.995E-02
   -.240E+02 0.522E+02 -.434E+04   0.234E+02 -.516E+02 0.434E+04   0.577E+00 -.624E+00 -.113E+01   0.442E-01 0.409E-01 0.141E-03
   -.192E+00 -.365E-01 0.430E+04   0.175E+00 0.507E-01 -.430E+04   0.352E-02 0.677E-02 0.124E+01   0.191E-01 -.425E-02 -.410E-01
   -.473E-03 0.262E-01 0.577E+04   0.308E-02 0.579E-01 -.577E+04   -.225E-02 -.124E-01 -.629E+01   -.220E-02 -.420E-01 -.214E-01
   -.110E+03 0.139E+03 -.577E+04   0.108E+03 -.137E+03 0.577E+04   0.103E+01 -.180E+01 0.461E+01   0.618E-01 -.351E-01 -.581E-02
   0.752E+00 0.235E+00 0.260E+04   -.775E+00 -.245E+00 -.260E+04   0.127E-01 0.240E-01 -.521E+00   -.351E-03 -.107E-01 -.193E-02
   -.105E+02 0.163E+02 -.249E+04   0.108E+02 -.165E+02 0.248E+04   -.312E+00 0.204E+00 0.575E+00   0.185E-01 -.747E-02 -.604E-02
   0.596E+01 -.655E+01 -.791E+03   -.600E+01 0.648E+01 0.791E+03   0.624E-02 0.252E-01 0.142E+00   0.380E-02 -.248E-02 0.112E-01
   -.242E+01 0.102E+01 0.904E+03   0.251E+01 -.985E+00 -.904E+03   -.213E-01 -.353E-01 -.194E-01   0.145E-02 -.334E-02 0.173E-01
   -.407E+00 0.183E+02 -.423E+04   0.175E+00 -.187E+02 0.423E+04   0.272E+00 0.476E+00 -.104E+01   0.304E-01 -.551E-01 -.109E-01
   -.223E+00 0.214E+00 0.430E+04   0.222E+00 -.160E+00 -.430E+04   -.210E-01 -.636E-02 0.119E+01   0.210E-01 -.390E-01 -.437E-03
   0.848E+01 -.155E+02 -.425E+03   -.856E+01 0.160E+02 0.427E+03   0.874E-02 -.509E+00 -.191E+01   -.128E-02 -.419E-03 -.300E-02
   -.326E+02 0.447E+02 -.378E+03   0.353E+02 -.486E+02 0.381E+03   -.299E+01 0.429E+01 -.411E+01   -.800E-03 0.113E-02 -.180E-03
   0.383E+02 -.448E+02 -.381E+03   -.427E+02 0.492E+02 0.385E+03   0.425E+01 -.442E+01 -.368E+01   -.110E-02 -.106E-02 -.706E-03
   -.988E+01 0.617E+01 -.196E+04   0.119E+02 -.619E+01 0.194E+04   -.137E+01 -.326E+00 0.142E+02   -.459E-02 0.300E-02 0.141E-02
 -----------------------------------------------------------------------------------------------
   -.412E+00 0.264E+01 0.640E+01   0.000E+00 -.675E-12 -.341E-11   0.449E+00 -.265E+01 -.622E+01   -.118E-01 0.742E-02 -.155E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.020727      0.023101      1.639151
      2.34003      2.69408     17.81326        -0.087794     -0.348991     -0.025323
      0.79509      0.79509      9.97546        -0.034215      0.020776     -0.050661
      2.39584      2.40778     14.73318        -0.004348     -0.085602     -0.075295
      0.80700      0.79318     13.14006         0.004226      0.002690      0.075491
      2.38528      2.38528     11.56565         0.058126      0.037836     -0.041631
      0.85944      0.77488     16.29439        -0.031445     -0.046317      0.164942
      2.38528      2.38528      8.38528         0.003041     -0.002207     -1.644900
      0.79509      3.97546      6.79509         0.046205     -0.030732      1.632725
      2.30060      5.33788     17.93787        -0.038062      0.328677      0.092624
      0.79509      3.97546      9.97546         0.017719      0.024378     -0.098529
      2.40042      5.56785     14.75667        -0.016923     -0.020244     -0.194646
      0.79384      3.98280     13.14064        -0.002905      0.004412      0.024033
      2.38528      5.56565     11.56565         0.042714      0.011944      0.007114
      0.72771      3.99277     16.29002         0.047913     -0.118987      0.200136
      2.38528      5.56565      8.38528        -0.003527     -0.009409     -1.626011
      0.79509      7.15583      6.79509        -0.026524     -0.014346      1.625772
      2.36483      8.62087     17.74821        -0.033704      0.086525      0.127195
      0.79509      7.15583      9.97546        -0.004085     -0.010951      0.006031
      2.39997      8.71534     14.69438         0.020878      0.023032     -0.040570
      0.80145      7.15455     13.14682        -0.005484     -0.024295      0.018264
      2.38528      8.74602     11.56565         0.066981     -0.060083     -0.325159
      0.82072      7.13955     16.34813        -0.118590      0.029347      0.084695
      2.38528      8.74602      8.38528         0.006642     -0.002268     -1.648170
      3.97546      0.79509      6.79509        -0.003782      0.035033      1.633061
      5.43490      2.19915     17.77050        -0.064531      0.077002      0.083914
      3.97546      0.79509      9.97546         0.029715      0.003071      0.030332
      5.55879      2.39834     14.70815        -0.004775     -0.015939      0.007464
      3.97485      0.79123     13.14875        -0.015529     -0.003016      0.026132
      5.56565      2.38528     11.56565        -0.028896      0.020495     -0.237298
      3.94207      0.75202     16.33528         0.024753     -0.021619      0.158455
      5.56565      2.38528      8.38528        -0.003696     -0.008993     -1.655386
      3.97546      3.97546      6.79509        -0.037565      0.005921      1.633519
      5.53746      5.54544     17.93191         0.072735      0.166583      0.007566
      3.97546      3.97546      9.97546        -0.022322      0.012667     -0.109883
      5.58777      5.56993     14.73473        -0.050093     -0.009007     -0.000146
      3.98055      3.97984     13.14750        -0.010731      0.010934      0.012991
      5.56565      5.56565     11.56565         0.068823      0.010273     -0.166298
      4.01751      3.98452     16.32634        -0.132249     -0.177252      0.140650
      5.56565      5.56565      8.38528         0.003853      0.016765     -1.619046
      3.97546      7.15583      6.79509         0.010156     -0.039763      1.632990
      5.79351      8.86185     17.78984         0.028039      0.026020      0.152771
      3.97546      7.15583      9.97546         0.014445     -0.004627     -0.004707
      5.56374      8.73573     14.72868         0.009246      0.022905      0.059633
      3.98257      7.15074     13.15131        -0.018934     -0.014071      0.014796
      5.56565      8.74602     11.56565        -0.045257     -0.020278     -0.130005
      4.00621      7.12266     16.39559        -0.080230      0.100356      0.087098
      5.56565      8.74602      8.38528         0.007326      0.002965     -1.603721
      7.15583      0.79509      6.79509         0.011838     -0.012110      1.644734
      8.90042      2.16223     17.78212         0.147482      0.160480      0.138438
      7.15583      0.79509      9.97546        -0.007137     -0.044710     -0.153465
      8.75158      2.39282     14.70276         0.002261     -0.009896      0.006221
      7.15399      0.79953     13.13057         0.003899      0.012900      0.159984
      8.74602      2.38528     11.56565         0.025171      0.024662     -0.244083
      7.14107      0.84661     16.25285         0.034616      0.059061      0.255755
      8.74602      2.38528      8.38528         0.009837      0.006648     -1.664906
      7.15583      3.97546      6.79509        -0.001337     -0.021722      1.638381
      8.76640      5.62820     17.73370         0.187975     -0.095174      0.048244
      7.15583      3.97546      9.97546        -0.010922      0.007892      0.113023
      8.73223      5.57596     14.70017        -0.008322     -0.031705      0.044411
      7.15323      3.98222     13.14982        -0.009935      0.009230      0.052689
      8.74602      5.56565     11.56565        -0.022074     -0.000141     -0.302702
      7.13758      3.99240     16.39901         0.013610      0.032288      0.096850
      8.74602      5.56565      8.38528         0.004456      0.016645     -1.625341
      7.15583      7.15583      6.79509        -0.002177      0.029640      1.634881
      8.63728      9.00253     17.79855        -0.103891     -0.230744      0.103839
      7.15583      7.15583      9.97546        -0.011148      0.003405     -0.105280
      8.76080      8.74884     14.72538        -0.037575      0.032220     -0.028763
      7.16040      7.15908     13.14162        -0.030061     -0.038375      0.031950
      8.74602      8.74602     11.56565         0.061101     -0.005635     -0.095415
      7.17851      7.15975     16.33899         0.070909     -0.050496      0.173276
      8.74602      8.74602      8.38528        -0.000767      0.007852     -1.619583
      2.31924      5.83339     19.65487        -0.076382      0.054958     -0.118991
      5.78130      4.76001     20.54119        -0.313565      0.445476     -0.551325
      4.71728      6.05710     20.42863        -0.167611     -0.035743     -0.022734
      5.31833      5.42975     19.88891         0.593135     -0.341617      0.307754
 -----------------------------------------------------------------------------------
    total drift:                                0.024936      0.004795      0.027070


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.5732193834 eV

  energy  without entropy=     -906.6283570600  energy(sigma->0) =     -906.59159861
 
 d Force = 0.1950877E-01[ 0.431E-02, 0.347E-01]  d Energy = 0.2000736E-01-0.499E-03
 d Force = 0.3922666E+03[ 0.392E+03, 0.393E+03]  d Ewald  = 0.3922663E+03 0.222E-03


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




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




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




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



 eigenvalue-minimisations  : 46976
 total energy-change (2. order) : 0.4523017E-01  (-0.5629398E+00)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8131146 magnetization 

  free energy =  -0.906527990825E+03  energy without entropy=  -0.906581851940E+03


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




----------------------------------------- Iteration   24(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49280
 total energy-change (2. order) :-0.8008405E-01  (-0.8674378E-01)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8134367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869

  free energy =  -0.906608074872E+03  energy without entropy=  -0.906666340737E+03


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




----------------------------------------- Iteration   24(   3)  ---------------------------------------



 eigenvalue-minimisations  : 63960
 total energy-change (2. order) :-0.3422178E-01  (-0.1285868E-01)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8135579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  0.7545  0.1190

  free energy =  -0.906642296652E+03  energy without entropy=  -0.906677728992E+03


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




----------------------------------------- Iteration   24(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63528
 total energy-change (2. order) : 0.3603954E-01  (-0.7455093E-02)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8121723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.8890  0.8890  0.0877

  free energy =  -0.906606257109E+03  energy without entropy=  -0.906662000473E+03


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




----------------------------------------- Iteration   24(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59512
 total energy-change (2. order) : 0.2830421E-03  (-0.9025952E-03)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8198217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  1.6563  0.9837  0.0879  0.2512

  free energy =  -0.906605974067E+03  energy without entropy=  -0.906660000251E+03


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




----------------------------------------- Iteration   24(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56808
 total energy-change (2. order) : 0.8373875E-03  (-0.5638267E-03)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8174448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  1.7937  0.9652  0.5155  0.0881  0.2317

  free energy =  -0.906605136679E+03  energy without entropy=  -0.906659543754E+03


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




----------------------------------------- Iteration   24(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56984
 total energy-change (2. order) : 0.1019386E-03  (-0.1441985E-03)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8171275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  1.9721  0.9440  0.9440  0.0881  0.2362  0.4172

  free energy =  -0.906605034741E+03  energy without entropy=  -0.906659148282E+03


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




----------------------------------------- Iteration   24(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57624
 total energy-change (2. order) : 0.1030992E-04  (-0.3149561E-04)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8168873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.0880  1.1098  1.1098  0.6186  0.0881  0.2344  0.3662

  free energy =  -0.906605024431E+03  energy without entropy=  -0.906659268598E+03


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




----------------------------------------- Iteration   24(   9)  ---------------------------------------



 eigenvalue-minimisations  : 53912
 total energy-change (2. order) :-0.1103268E-05  (-0.1738290E-04)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8168955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1815  1.1993  1.1993  0.6831  0.0881  0.4208  0.2344  0.3055

  free energy =  -0.906605025534E+03  energy without entropy=  -0.906659292531E+03


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




----------------------------------------- Iteration   24(  10)  ---------------------------------------



 eigenvalue-minimisations  : 46944
 total energy-change (2. order) : 0.1094773E-04  (-0.8027807E-05)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8168231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.3662  1.2036  1.2036  0.6951  0.6951  0.0881  0.3764  0.2346  0.2664

  free energy =  -0.906605014586E+03  energy without entropy=  -0.906659255025E+03


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




----------------------------------------- Iteration   24(  11)  ---------------------------------------



 eigenvalue-minimisations  : 34776
 total energy-change (2. order) :-0.5462498E-06  (-0.1925649E-05)
 number of electron    1015.9998936 magnetization 
 augmentation part      306.8168231 magnetization 

  free energy =  -0.906605015132E+03  energy without entropy=  -0.906659268984E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1346       2 -68.1131       3 -68.2123       4 -68.2356       5 -68.1904
       6 -68.1789       7 -68.1128       8 -68.0966       9 -68.1399      10 -68.0025
      11 -68.2166      12 -68.2112      13 -68.1846      14 -68.1659      15 -68.0636
      16 -68.1031      17 -68.1362      18 -68.1318      19 -68.2139      20 -68.2142
      21 -68.1820      22 -68.1737      23 -68.0845      24 -68.0950      25 -68.1330
      26 -68.0696      27 -68.2091      28 -68.2201      29 -68.1788      30 -68.1717
      31 -68.1185      32 -68.0979      33 -68.1439      34 -68.2574      35 -68.2204
      36 -68.1955      37 -68.1965      38 -68.1634      39 -68.0443      40 -68.1027
      41 -68.1387      42 -68.1387      43 -68.2198      44 -68.2399      45 -68.1917
      46 -68.1674      47 -68.1087      48 -68.1028      49 -68.1467      50 -68.0687
      51 -68.2187      52 -68.2153      53 -68.1969      54 -68.1735      55 -68.0635
      56 -68.0960      57 -68.1327      58 -68.0742      59 -68.2025      60 -68.2090
      61 -68.1735      62 -68.1652      63 -68.1068      64 -68.0985      65 -68.1424
      66 -68.1405      67 -68.2206      68 -68.2309      69 -68.1994      70 -68.1687
      71 -68.1150      72 -68.1007      73 -31.4324      74 -35.9326      75 -35.7485
      76 -65.5707
 
 
 
 E-fermi :   3.8495     XC(G=0):  -8.0077     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2532      2.00000
      2     -70.2203      2.00000
      3     -70.2078      2.00000
      4     -70.2060      2.00000
      5     -70.2011      2.00000
      6     -70.1984      2.00000
      7     -70.1947      2.00000
      8     -70.1881      2.00000
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     10     -70.1820      2.00000
     11     -70.1812      2.00000
     12     -70.1776      2.00000
     13     -70.1760      2.00000
     14     -70.1701      2.00000
     15     -70.1676      2.00000
     16     -70.1670      2.00000
     17     -70.1647      2.00000
     18     -70.1608      2.00000
     19     -70.1593      2.00000
     20     -70.1543      2.00000
     21     -70.1449      2.00000
     22     -70.1394      2.00000
     23     -70.1378      2.00000
     24     -70.1369      2.00000
     25     -70.1335      2.00000
     26     -70.1332      2.00000
     27     -70.1290      2.00000
     28     -70.1266      2.00000
     29     -70.1234      2.00000
     30     -70.1098      2.00000
     31     -70.1063      2.00000
     32     -70.1050      2.00000
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     34     -70.1023      2.00000
     35     -70.0993      2.00000
     36     -70.0973      2.00000
     37     -70.0963      2.00000
     38     -70.0938      2.00000
     39     -70.0914      2.00000
     40     -70.0901      2.00000
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     42     -70.0857      2.00000
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     44     -70.0814      2.00000
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     48     -70.0683      2.00000
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     58     -70.0331      2.00000
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     60     -70.0279      2.00000
     61     -70.0255      2.00000
     62     -70.0246      2.00000
     63     -70.0226      2.00000
     64     -70.0211      2.00000
     65     -70.0095      2.00000
     66     -70.0063      2.00000
     67     -69.9966      2.00000
     68     -69.9866      2.00000
     69     -69.9795      2.00000
     70     -69.9725      2.00000
     71     -69.9581      2.00000
     72     -69.9283      2.00000
     73     -35.0316      2.00000
     74     -35.0223      2.00000
     75     -35.0068      2.00000
     76     -34.9915      2.00000
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    150     -34.4576      2.00000
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    180     -34.2790      2.00000
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    200     -34.1578      2.00000
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    484       3.2605      2.00025
    485       3.2814      2.00044
    486       3.3184      2.00112
    487       3.3452      2.00210
    488       3.3836      2.00480
    489       3.4081      2.00775
    490       3.4380      2.01323
    491       3.4639      2.02005
    492       3.4724      2.02276
    493       3.4800      2.02537
    494       3.4976      2.03206
    495       3.5112      2.03787
    496       3.5137      2.03895
    497       3.5144      2.03928
    498       3.5856      2.06850
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    500       3.6160      2.06981
    501       3.6253      2.06709
    502       3.6456      2.05404
    503       3.6767      2.00924
    504       3.6931      1.97055
    505       3.7002      1.95002
    506       3.7304      1.83595
    507       3.7413      1.78363
    508       3.8042      1.37238
    509       3.8570      0.93664
    510       3.9051      0.54864
    511       3.9635      0.18754
    512       3.9834      0.10226
    513       4.0064      0.02796
    514       4.0529     -0.05365
    515       4.1546     -0.05300
    516       4.1805     -0.04108
    517       4.2534     -0.01499
    518       4.2819     -0.00914
    519       4.2958     -0.00705
    520       4.3463     -0.00249
    521       4.3938     -0.00081
    522       4.4346     -0.00028
    523       4.4894     -0.00006
    524       4.5626     -0.00001
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    527       4.6544     -0.00000
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    531       4.8002     -0.00000
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    572       5.7397     -0.00000
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--------------------------------------------------------------------------------------------------------


 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
-28.637  13.162   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.162   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.316   0.000   0.000   9.140  -0.000  -0.000
  0.063   0.007   0.000 -28.429   0.001  -0.000   9.212  -0.001
 -0.000   0.000   0.000   0.001 -28.317  -0.000  -0.001   9.141
 -0.000  -0.000   9.140  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.212  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.141   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.001   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.001  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.001   4.020   0.000  -0.004   0.002  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.004   0.000   3.670   0.000   0.001   0.001   0.000  -1.844
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.018   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.001   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.844  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460507.34819460517.73704************    -1.43139    27.17904     4.24705
  Hartree493677.59491493640.01647************    25.05131    21.12521    13.50274
  E(xc)   -4794.57071 -4794.44946 -4800.03194    -0.22286     0.05802    -0.06151
  Local  ************************999189.12759   -32.46011   -50.72536   -18.69692
  n-local   -94.45368   -91.92630  -130.40373    -0.20525     2.50166    -0.38789
  augment  4735.53053  4735.50658  4719.57435    -0.17169    -0.33047     0.02511
  Kinetic 12690.04440 12684.55996 12681.52735    10.87962     1.04835     1.21552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -46.6356300    -46.7885153    -18.3496519      1.4396326      0.8564379     -0.1559015
  in kB      -33.2013817    -33.3102256    -13.0636982      1.0249200      0.6097252     -0.1109912
  external PRESSURE =     -26.5251018 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+00 0.642E-01 0.577E+04   0.937E-01 -.358E-01 -.577E+04   0.169E-03 -.601E-02 -.635E+01   0.710E-02 0.161E-02 -.109E-01
   -.880E+01 0.233E+03 -.574E+04   0.837E+01 -.231E+03 0.574E+04   0.355E+00 -.230E+01 0.480E+01   -.356E-02 -.130E-01 -.110E-01
   -.509E+00 0.524E-02 0.260E+04   0.479E+00 0.444E-02 -.260E+04   -.192E-02 0.111E-01 -.525E+00   0.665E-03 0.636E-03 0.151E-02
   -.407E+01 0.205E+02 -.249E+04   0.418E+01 -.208E+02 0.249E+04   -.135E+00 0.158E+00 0.640E+00   -.293E-02 -.720E-02 0.988E-03
   -.752E+00 -.258E+01 -.793E+03   0.867E+00 0.256E+01 0.793E+03   -.109E+00 0.117E-01 0.258E-01   -.674E-02 -.100E-02 0.184E-01
   -.258E+01 -.179E+01 0.901E+03   0.261E+01 0.181E+01 -.901E+03   0.256E-01 0.181E-01 0.210E-01   -.133E-03 -.420E-03 0.113E-01
   -.829E+02 0.243E+02 -.419E+04   0.830E+02 -.244E+02 0.419E+04   -.172E+00 0.113E+00 -.939E+00   -.186E-01 -.175E-01 -.420E-02
   -.208E+00 -.807E-01 0.429E+04   0.206E+00 0.559E-01 -.430E+04   0.464E-02 0.141E-01 0.122E+01   -.147E-03 0.844E-02 -.178E-01
   -.437E-01 0.231E-04 0.577E+04   0.954E-01 -.445E-01 -.576E+04   -.134E-01 0.741E-02 -.632E+01   0.763E-02 0.650E-02 -.121E-01
   0.301E+02 -.144E+03 -.570E+04   -.312E+02 0.143E+03 0.570E+04   0.100E+01 0.311E+00 -.128E+00   -.185E-03 0.445E-02 -.543E-02
   -.105E+01 0.506E-01 0.260E+04   0.106E+01 -.301E-01 -.260E+04   0.883E-02 0.475E-02 -.511E+00   0.850E-03 0.608E-03 -.438E-02
   -.586E+01 -.171E+02 -.251E+04   0.595E+01 0.173E+02 0.251E+04   -.115E+00 -.175E+00 0.407E-01   -.253E-02 0.217E-02 -.514E-02
   -.104E+02 -.845E+00 -.785E+03   0.104E+02 0.891E+00 0.785E+03   0.650E-01 -.414E-01 -.222E-01   -.606E-02 -.352E-02 0.117E-01
   -.325E+01 -.104E+01 0.899E+03   0.324E+01 0.105E+01 -.900E+03   0.467E-01 0.614E-02 0.580E-01   -.133E-03 0.106E-03 0.794E-02
   0.615E+02 0.805E+01 -.413E+04   -.614E+02 -.783E+01 0.413E+04   -.267E-01 -.340E+00 -.108E+01   -.164E-01 -.870E-02 -.176E-01
   -.259E+00 -.105E+00 0.429E+04   0.257E+00 0.893E-01 -.430E+04   0.235E-02 0.816E-02 0.121E+01   -.176E-02 -.298E-02 -.240E-01
   -.138E+00 -.876E-01 0.577E+04   0.949E-01 0.802E-01 -.576E+04   0.827E-02 0.778E-03 -.634E+01   0.698E-02 -.813E-02 -.118E-01
   -.123E+02 -.742E+02 -.577E+04   0.123E+02 0.742E+02 0.576E+04   -.347E-01 0.890E-01 0.803E+01   0.156E-03 0.101E-01 -.904E-02
   -.815E+00 0.355E-01 0.259E+04   0.813E+00 -.371E-01 -.259E+04   -.236E-02 -.902E-02 -.488E+00   0.558E-03 -.139E-02 -.310E-02
   -.942E+01 0.154E+01 -.247E+04   0.947E+01 -.170E+01 0.247E+04   -.470E-01 0.199E+00 0.104E+01   0.369E-04 0.545E-02 0.107E-01
   -.956E+00 0.366E+01 -.798E+03   0.942E+00 -.368E+01 0.798E+03   0.165E-01 -.101E-01 -.712E-01   -.722E-02 0.469E-02 0.141E-01
   -.345E+01 0.270E+01 0.906E+03   0.349E+01 -.272E+01 -.907E+03   0.195E-01 -.441E-01 -.468E-01   -.116E-03 0.499E-03 0.128E-01
   0.168E+02 -.376E+02 -.426E+04   -.166E+02 0.373E+02 0.427E+04   -.287E+00 0.249E+00 -.992E+00   -.253E-01 0.247E-01 -.696E-02
   -.223E+00 0.148E+00 0.429E+04   0.230E+00 -.145E+00 -.430E+04   0.221E-02 -.310E-03 0.126E+01   -.286E-02 -.537E-02 -.153E-01
   0.108E+00 0.804E-01 0.577E+04   -.109E+00 -.423E-01 -.576E+04   0.843E-02 -.850E-02 -.635E+01   -.834E-02 0.474E-02 -.111E-01
   -.473E+02 -.409E+02 -.574E+04   0.467E+02 0.399E+02 0.573E+04   0.574E+00 0.114E+01 0.635E+01   0.156E-01 -.151E-01 -.870E-02
   0.339E+00 0.875E-01 0.259E+04   -.314E+00 -.929E-01 -.259E+04   0.545E-02 0.747E-02 -.486E+00   -.145E-02 0.133E-02 0.234E-02
   -.123E+01 -.474E+01 -.247E+04   0.123E+01 0.506E+01 0.247E+04   0.683E-03 -.351E+00 0.794E+00   0.875E-02 -.904E-02 -.605E-03
   0.587E+00 -.117E+01 -.803E+03   -.659E+00 0.115E+01 0.803E+03   0.547E-01 0.441E-02 -.436E-01   0.611E-02 -.199E-02 0.161E-01
   0.355E+01 -.146E+01 0.906E+03   -.356E+01 0.143E+01 -.906E+03   -.935E-02 0.471E-01 -.181E-01   0.137E-02 -.227E-03 0.164E-01
   0.757E+02 0.311E+02 -.426E+04   -.759E+02 -.314E+02 0.427E+04   0.139E+00 0.312E+00 -.821E+00   0.100E-01 -.264E-01 -.561E-02
   0.379E+00 -.938E-01 0.429E+04   -.375E+00 0.857E-01 -.430E+04   -.114E-02 -.840E-02 0.123E+01   -.688E-02 0.891E-02 -.106E-01
   0.604E-01 0.488E-01 0.577E+04   -.111E+00 -.392E-01 -.576E+04   0.203E-01 -.733E-02 -.631E+01   -.758E-02 0.460E-02 -.124E-01
   -.738E+02 -.289E+02 -.552E+04   0.740E+02 0.287E+02 0.551E+04   -.417E-01 0.377E+00 0.212E+01   0.212E-01 0.185E-01 -.595E-02
   0.575E+00 -.262E+00 0.259E+04   -.574E+00 0.277E+00 -.259E+04   -.228E-01 0.587E-03 -.508E+00   -.129E-02 0.106E-03 -.406E-02
   0.158E+00 -.103E+02 -.250E+04   0.409E-01 0.101E+02 0.250E+04   -.240E+00 0.117E+00 -.272E+00   0.998E-02 0.770E-02 0.352E-02
   0.606E+01 -.662E+01 -.790E+03   -.603E+01 0.663E+01 0.789E+03   -.462E-01 -.402E-02 0.776E-01   0.560E-02 -.344E-02 0.914E-02
   0.221E+01 -.177E+01 0.903E+03   -.215E+01 0.175E+01 -.903E+03   0.193E-02 0.291E-01 0.216E-01   0.209E-02 0.139E-03 0.137E-01
   -.433E+02 -.417E+01 -.416E+04   0.435E+02 0.466E+01 0.416E+04   -.245E+00 -.634E+00 -.127E+01   0.592E-02 -.488E-02 -.172E-01
   0.373E+00 -.884E-01 0.429E+04   -.360E+00 0.103E+00 -.430E+04   -.219E-02 0.721E-02 0.123E+01   -.682E-02 -.505E-02 -.153E-01
   0.136E+00 -.122E+00 0.577E+04   -.104E+00 0.816E-01 -.576E+04   -.977E-02 0.965E-02 -.632E+01   -.101E-01 -.937E-02 -.118E-01
   0.132E+03 0.567E+02 -.575E+04   -.131E+03 -.552E+02 0.574E+04   -.122E+01 -.150E+01 0.560E+01   0.500E-02 -.807E-02 -.981E-02
   0.308E+00 0.162E+00 0.259E+04   -.293E+00 -.147E+00 -.259E+04   -.147E-02 -.186E-01 -.486E+00   -.172E-02 -.157E-02 -.778E-03
   0.180E+02 0.147E+02 -.249E+04   -.185E+02 -.147E+02 0.249E+04   0.463E+00 0.116E+00 0.575E+00   0.593E-02 0.152E-02 0.184E-01
   -.318E+01 0.621E+01 -.806E+03   0.315E+01 -.621E+01 0.806E+03   0.780E-02 -.170E-01 0.854E-01   0.711E-02 0.567E-02 0.133E-01
   0.339E+01 0.238E+01 0.901E+03   -.343E+01 -.234E+01 -.901E+03   0.436E-03 -.587E-01 0.282E-01   0.135E-02 0.370E-03 0.197E-01
   -.685E+00 -.353E+02 -.430E+04   0.964E+00 0.347E+02 0.430E+04   -.361E+00 0.682E+00 -.119E+01   0.221E-01 0.286E-01 -.412E-02
   0.386E+00 0.196E+00 0.429E+04   -.387E+00 -.186E+00 -.430E+04   0.146E-01 -.294E-02 0.119E+01   -.624E-02 -.384E-02 -.602E-02
   0.430E-02 0.211E-01 0.577E+04   0.153E-01 -.428E-01 -.576E+04   -.866E-02 0.394E-02 -.630E+01   0.123E-02 0.409E-02 -.986E-02
   0.631E+02 -.133E+03 -.577E+04   -.621E+02 0.131E+03 0.576E+04   -.874E+00 0.181E+01 0.545E+01   -.142E-01 -.184E-01 -.104E-01
   0.284E+00 0.318E+00 0.260E+04   -.296E+00 -.351E+00 -.260E+04   0.477E-02 -.149E-01 -.541E+00   0.745E-03 0.119E-02 0.774E-02
   0.101E+02 -.914E+01 -.247E+04   -.101E+02 0.937E+01 0.247E+04   0.557E-01 -.245E+00 0.844E+00   -.498E-02 -.934E-02 0.939E-02
   0.277E+00 0.737E+01 -.780E+03   -.310E+00 -.731E+01 0.780E+03   0.360E-01 -.359E-01 0.818E-01   0.503E-03 -.288E-02 0.226E-01
   -.179E+01 -.761E+00 0.905E+03   0.182E+01 0.779E+00 -.905E+03   -.149E-02 0.556E-02 -.483E-01   -.126E-02 -.528E-03 0.165E-01
   0.174E+01 -.626E+02 -.408E+04   -.178E+01 0.630E+02 0.408E+04   0.785E-01 -.342E+00 -.114E+01   0.956E-02 -.141E-01 0.127E-02
   -.155E+00 -.493E-01 0.429E+04   0.172E+00 0.489E-01 -.430E+04   -.145E-01 0.321E-03 0.123E+01   0.707E-02 0.774E-02 -.101E-01
   -.134E-01 -.654E-02 0.577E+04   0.157E-01 -.371E-01 -.576E+04   -.304E-02 0.175E-01 -.636E+01   -.585E-04 0.480E-02 -.114E-01
   0.237E+02 0.113E+01 -.574E+04   -.232E+02 -.142E+01 0.573E+04   -.359E+00 0.213E+00 0.727E+01   -.234E-01 0.132E-01 -.833E-02
   0.514E+00 -.226E+00 0.260E+04   -.522E+00 0.236E+00 -.259E+04   -.230E-02 -.259E-02 -.516E+00   0.382E-03 0.442E-03 0.237E-02
   0.704E+01 -.349E+01 -.246E+04   -.730E+01 0.330E+01 0.246E+04   0.279E+00 0.150E+00 0.821E+00   -.905E-02 0.562E-02 0.816E-02
   0.193E+01 0.333E+01 -.803E+03   -.195E+01 -.331E+01 0.803E+03   0.681E-02 -.103E-01 0.987E-02   0.917E-03 -.247E-02 0.154E-01
   -.321E+00 -.131E+01 0.908E+03   0.333E+00 0.128E+01 -.908E+03   -.349E-01 0.331E-01 -.289E-01   -.173E-02 0.327E-03 0.136E-01
   -.248E+02 0.524E+02 -.435E+04   0.243E+02 -.517E+02 0.435E+04   0.576E+00 -.617E+00 -.112E+01   0.975E-02 0.241E-02 -.876E-04
   -.114E+00 -.664E-01 0.429E+04   0.107E+00 0.783E-01 -.430E+04   0.419E-02 0.703E-02 0.124E+01   0.858E-02 -.231E-02 -.162E-01
   -.130E-01 -.274E-01 0.577E+04   0.883E-02 0.797E-01 -.576E+04   -.197E-02 -.131E-01 -.630E+01   0.313E-02 -.888E-02 -.107E-01
   -.115E+03 0.139E+03 -.577E+04   0.113E+03 -.137E+03 0.576E+04   0.112E+01 -.181E+01 0.457E+01   -.704E-02 -.280E-02 -.116E-01
   0.709E+00 0.452E-01 0.260E+04   -.733E+00 -.621E-01 -.259E+04   0.118E-01 0.244E-01 -.517E+00   0.124E-02 -.169E-02 0.494E-02
   -.878E+01 0.141E+02 -.249E+04   0.906E+01 -.143E+02 0.248E+04   -.318E+00 0.211E+00 0.565E+00   -.563E-02 0.463E-02 0.185E-01
   0.604E+01 -.783E+01 -.793E+03   -.608E+01 0.776E+01 0.792E+03   0.534E-02 0.309E-01 0.146E+00   0.429E-04 0.460E-02 0.202E-01
   -.192E+01 0.637E+00 0.902E+03   0.199E+01 -.607E+00 -.902E+03   -.203E-01 -.368E-01 -.126E-01   -.118E-02 0.429E-03 0.185E-01
   0.220E+00 0.211E+02 -.423E+04   -.428E+00 -.217E+02 0.423E+04   0.273E+00 0.474E+00 -.104E+01   0.152E-02 0.117E-01 0.850E-02
   -.153E+00 0.143E+00 0.429E+04   0.163E+00 -.123E+00 -.430E+04   -.191E-01 -.720E-02 0.119E+01   0.910E-02 -.542E-02 -.800E-02
   0.836E+01 -.154E+02 -.425E+03   -.844E+01 0.160E+02 0.427E+03   0.177E-01 -.511E+00 -.192E+01   -.164E-03 0.110E-02 0.183E-02
   -.325E+02 0.461E+02 -.379E+03   0.356E+02 -.506E+02 0.383E+03   -.307E+01 0.460E+01 -.433E+01   0.449E-04 0.544E-03 -.105E-02
   0.392E+02 -.436E+02 -.381E+03   -.434E+02 0.476E+02 0.384E+03   0.429E+01 -.422E+01 -.349E+01   0.856E-03 0.473E-04 -.505E-03
   -.124E+02 0.386E+01 -.195E+04   0.146E+02 -.278E+01 0.194E+04   -.217E+01 -.832E+00 0.140E+02   0.914E-02 -.106E-03 -.213E-02
 -----------------------------------------------------------------------------------------------
   0.460E+00 0.263E+01 0.655E+01   0.269E-11 -.732E-12 -.591E-11   -.435E+00 -.261E+01 -.653E+01   0.214E-02 -.120E-01 -.115E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.021177      0.023802      1.639262
      2.33629      2.68960     17.81907        -0.086551     -0.288629     -0.057167
      0.79509      0.79509      9.97546        -0.032540      0.021236     -0.048142
      2.39719      2.40737     14.73511        -0.027478     -0.114818     -0.093805
      0.80700      0.79341     13.14117        -0.001119     -0.003319      0.088129
      2.38528      2.38528     11.56565         0.056752      0.033868     -0.027893
      0.86072      0.77152     16.29728        -0.033395     -0.036753      0.153727
      2.38528      2.38528      8.38528         0.001986     -0.002486     -1.643714
      0.79509      3.97546      6.79509         0.045673     -0.030729      1.633656
      2.29945      5.34298     17.93672        -0.064900      0.254196      0.095816
      0.79509      3.97546      9.97546         0.018717      0.025632     -0.099388
      2.40014      5.56742     14.75548        -0.028372     -0.024622     -0.182532
      0.79366      3.98271     13.14102        -0.006836      0.000132      0.035278
      2.38528      5.56565     11.56565         0.039186      0.014586      0.007112
      0.72916      3.99202     16.29122         0.049270     -0.128735      0.201647
      2.38528      5.56565      8.38528        -0.002586     -0.010350     -1.626515
      0.79509      7.15583      6.79509        -0.027706     -0.014947      1.626238
      2.36072      8.61902     17.75267        -0.010543      0.099324      0.114998
      0.79509      7.15583      9.97546        -0.003541     -0.012193      0.010912
      2.40114      8.71410     14.69496         0.004215      0.045712     -0.042117
      0.80066      7.15464     13.14773        -0.005610     -0.020782      0.018997
      2.38528      8.74602     11.56565         0.064364     -0.058207     -0.314509
      0.81901      7.13910     16.34871        -0.109363      0.040665      0.077463
      2.38528      8.74602      8.38528         0.006212     -0.002447     -1.648842
      3.97546      0.79509      6.79509        -0.001499      0.034089      1.633374
      5.42760      2.20105     17.77459        -0.033023      0.068389      0.099132
      3.97546      0.79509      9.97546         0.028480      0.003206      0.031147
      5.55810      2.39967     14.71153         0.011356     -0.039208     -0.013659
      3.97510      0.79154     13.14897        -0.011540     -0.010976      0.048065
      5.56565      2.38528     11.56565        -0.024575      0.020772     -0.218761
      3.94440      0.75109     16.33817        -0.023872     -0.039120      0.156154
      5.56565      2.38528      8.38528        -0.004750     -0.007732     -1.656412
      3.97546      3.97546      6.79509        -0.038448      0.006666      1.634114
      5.53009      5.54766     17.92969         0.140687      0.159991      0.084691
      3.97546      3.97546      9.97546        -0.022864      0.015230     -0.108985
      5.58546      5.56924     14.73599        -0.031015     -0.003563      0.014068
      3.98075      3.98006     13.14749        -0.009885      0.001882      0.019314
      5.56565      5.56565     11.56565         0.069100      0.008800     -0.157218
      4.01305      3.98220     16.32851        -0.107932     -0.151236      0.133088
      5.56565      5.56565      8.38528         0.004213      0.016491     -1.621407
      3.97546      7.15583      6.79509         0.011704     -0.040237      1.633721
      5.80349      8.86553     17.79993        -0.023087      0.006946      0.122444
      3.97546      7.15583      9.97546         0.012224     -0.006246      0.000426
      5.56302      8.73421     14.73462         0.038231      0.045619      0.037015
      3.98250      7.15077     13.15263        -0.013490     -0.010436      0.007384
      5.56565      8.74602     11.56565        -0.041411     -0.021609     -0.100540
      4.00168      7.12149     16.39878        -0.059604      0.122346      0.054732
      5.56565      8.74602      8.38528         0.007352      0.002946     -1.605505
      7.15583      0.79509      6.79509         0.011830     -0.013877      1.645489
      8.91335      2.16023     17.78983         0.118410      0.177892      0.122614
      7.15583      0.79509      9.97546        -0.006956     -0.046830     -0.153330
      8.75258      2.39381     14.70797        -0.011820     -0.030378     -0.035103
      7.15398      0.79961     13.13124         0.003699      0.013489      0.202797
      8.74602      2.38528     11.56565         0.024490      0.022347     -0.217883
      7.14141      0.85047     16.25913         0.046088      0.050493      0.211159
      8.74602      2.38528      8.38528         0.009633      0.007445     -1.666030
      7.15583      3.97546      6.79509        -0.001214     -0.021528      1.639880
      8.77690      5.62416     17.73711         0.156273     -0.070550      0.056872
      7.15583      3.97546      9.97546        -0.010392      0.007278      0.118646
      8.73062      5.57527     14.70239         0.005456     -0.034204      0.031052
      7.15356      3.98184     13.15125        -0.018185      0.011594      0.061321
      8.74602      5.56565     11.56565        -0.024758     -0.001676     -0.286966
      7.13613      3.99235     16.40420         0.015858      0.050721      0.075903
      8.74602      5.56565      8.38528         0.005901      0.016365     -1.626699
      7.15583      7.15583      6.79509        -0.003326      0.030031      1.635832
      8.62731      9.00159     17.80557        -0.065686     -0.250672      0.088828
      7.15583      7.15583      9.97546        -0.011599      0.005632     -0.102695
      8.75972      8.74760     14.72991        -0.051372      0.052602     -0.058399
      7.15977      7.15886     13.14297        -0.028699     -0.035366      0.045774
      8.74602      8.74602     11.56565         0.056258     -0.006295     -0.069161
      7.17785      7.15884     16.34398         0.066558     -0.066486      0.160840
      8.74602      8.74602      8.38528        -0.000528      0.007595     -1.620209
      2.31344      5.83898     19.65174        -0.064393      0.063944     -0.096819
      5.78009      4.76417     20.53231        -0.024568      0.067839     -0.142554
      4.70826      6.05348     20.42478         0.065961     -0.247020     -0.171891
      5.33681      5.43295     19.89219         0.036070      0.246471      0.005741
 -----------------------------------------------------------------------------------
    total drift:                                0.027371      0.013048      0.012134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6050151325 eV

  energy  without entropy=     -906.6592689837  energy(sigma->0) =     -906.62309975
 
 d Force = 0.3143509E-01[ 0.205E-01, 0.424E-01]  d Energy = 0.3179575E-01-0.361E-03
 d Force = 0.4127944E+03[ 0.413E+03, 0.413E+03]  d Ewald  = 0.4127949E+03-0.478E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.031796  1 .order   -0.031435   -0.042357   -0.020513
  (g-gl).g = 0.945E-01      g.g   = 0.107E+00  gl.gl    = 0.884E-01
 g(Force)  = 0.107E+00   g(Stress)= 0.000E+00 ortho     = 0.633E-02
 gamma     =   1.06897
 trial     =   0.37381
 opt step  =   0.67180  (harmonic =   0.72485) maximal distance =0.03321391
 next E    =  -906.613374   (d E  =  -0.04015)


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




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



 eigenvalue-minimisations  : 46940
 total energy-change (2. order) : 0.3969488E-01  (-0.3580450E+00)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8137527 magnetization 

  free energy =  -0.906565319705E+03  energy without entropy=  -0.906618490944E+03


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




----------------------------------------- Iteration   25(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49276
 total energy-change (2. order) :-0.5135699E-01  (-0.5519794E-01)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8144391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.906616676695E+03  energy without entropy=  -0.906673948843E+03


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




----------------------------------------- Iteration   25(   3)  ---------------------------------------



 eigenvalue-minimisations  : 63792
 total energy-change (2. order) :-0.2106216E-01  (-0.8570000E-02)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8142306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4323
  0.7507  0.1139

  free energy =  -0.906637738851E+03  energy without entropy=  -0.906676643633E+03


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




----------------------------------------- Iteration   25(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63432
 total energy-change (2. order) : 0.2267629E-01  (-0.4900807E-02)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8128352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.8573  0.8573  0.0880

  free energy =  -0.906615062561E+03  energy without entropy=  -0.906669777787E+03


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




----------------------------------------- Iteration   25(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59072
 total energy-change (2. order) : 0.3489610E-03  (-0.5634727E-03)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8189508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  1.6112  0.9902  0.0882  0.2510

  free energy =  -0.906614713600E+03  energy without entropy=  -0.906668123953E+03


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




----------------------------------------- Iteration   25(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56816
 total energy-change (2. order) : 0.4474784E-03  (-0.3499014E-03)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8171584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  1.7587  0.9708  0.5080  0.0885  0.2328

  free energy =  -0.906614266121E+03  energy without entropy=  -0.906667904554E+03


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




----------------------------------------- Iteration   25(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56584
 total energy-change (2. order) : 0.7928966E-04  (-0.9381310E-04)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8169368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  1.9585  0.9349  0.9349  0.0884  0.2370  0.4119

  free energy =  -0.906614186831E+03  energy without entropy=  -0.906667605992E+03


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




----------------------------------------- Iteration   25(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57144
 total energy-change (2. order) : 0.5804177E-05  (-0.1975124E-04)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8167417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.0966  1.1043  1.1043  0.6425  0.0884  0.2352  0.3654

  free energy =  -0.906614181027E+03  energy without entropy=  -0.906667712520E+03


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




----------------------------------------- Iteration   25(   9)  ---------------------------------------



 eigenvalue-minimisations  : 47712
 total energy-change (2. order) :-0.3616413E-05  (-0.1015518E-04)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8167483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1894  1.1936  1.1936  0.6836  0.0884  0.2352  0.4247  0.3243

  free energy =  -0.906614184644E+03  energy without entropy=  -0.906667749262E+03


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




----------------------------------------- Iteration   25(  10)  ---------------------------------------



 eigenvalue-minimisations  : 42840
 total energy-change (2. order) : 0.4173431E-05  (-0.4917929E-05)
 number of electron    1015.9998959 magnetization 
 augmentation part      306.8167483 magnetization 

  free energy =  -0.906614180470E+03  energy without entropy=  -0.906667723072E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1363       2 -68.1186       3 -68.2140       4 -68.2375       5 -68.1948
       6 -68.1803       7 -68.1139       8 -68.0984       9 -68.1432      10 -68.0026
      11 -68.2186      12 -68.2118      13 -68.1878      14 -68.1664      15 -68.0648
      16 -68.1051      17 -68.1391      18 -68.1348      19 -68.2155      20 -68.2154
      21 -68.1846      22 -68.1753      23 -68.0843      24 -68.0966      25 -68.1344
      26 -68.0716      27 -68.2107      28 -68.2238      29 -68.1829      30 -68.1742
      31 -68.1222      32 -68.0993      33 -68.1468      34 -68.2570      35 -68.2219
      36 -68.1989      37 -68.1985      38 -68.1652      39 -68.0461      40 -68.1043
      41 -68.1413      42 -68.1438      43 -68.2215      44 -68.2441      45 -68.1939
      46 -68.1701      47 -68.1076      48 -68.1041      49 -68.1465      50 -68.0695
      51 -68.2205      52 -68.2185      53 -68.2018      54 -68.1761      55 -68.0682
      56 -68.0975      57 -68.1342      58 -68.0784      59 -68.2042      60 -68.2119
      61 -68.1770      62 -68.1671      63 -68.1124      64 -68.1002      65 -68.1435
      66 -68.1415      67 -68.2224      68 -68.2337      69 -68.2032      70 -68.1715
      71 -68.1209      72 -68.1020      73 -31.4468      74 -36.0594      75 -35.6658
      76 -65.5530
 
 
 
 E-fermi :   3.8477     XC(G=0):  -8.0084     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2556      2.00000
      2     -70.2223      2.00000
      3     -70.2104      2.00000
      4     -70.2066      2.00000
      5     -70.2037      2.00000
      6     -70.2006      2.00000
      7     -70.1969      2.00000
      8     -70.1900      2.00000
      9     -70.1879      2.00000
     10     -70.1839      2.00000
     11     -70.1835      2.00000
     12     -70.1801      2.00000
     13     -70.1782      2.00000
     14     -70.1720      2.00000
     15     -70.1696      2.00000
     16     -70.1689      2.00000
     17     -70.1667      2.00000
     18     -70.1629      2.00000
     19     -70.1615      2.00000
     20     -70.1573      2.00000
     21     -70.1477      2.00000
     22     -70.1426      2.00000
     23     -70.1399      2.00000
     24     -70.1397      2.00000
     25     -70.1362      2.00000
     26     -70.1357      2.00000
     27     -70.1318      2.00000
     28     -70.1295      2.00000
     29     -70.1262      2.00000
     30     -70.1119      2.00000
     31     -70.1088      2.00000
     32     -70.1077      2.00000
     33     -70.1069      2.00000
     34     -70.1048      2.00000
     35     -70.1015      2.00000
     36     -70.0997      2.00000
     37     -70.0984      2.00000
     38     -70.0959      2.00000
     39     -70.0937      2.00000
     40     -70.0926      2.00000
     41     -70.0892      2.00000
     42     -70.0873      2.00000
     43     -70.0842      2.00000
     44     -70.0836      2.00000
     45     -70.0809      2.00000
     46     -70.0801      2.00000
     47     -70.0711      2.00000
     48     -70.0702      2.00000
     49     -70.0675      2.00000
     50     -70.0666      2.00000
     51     -70.0662      2.00000
     52     -70.0581      2.00000
     53     -70.0559      2.00000
     54     -70.0528      2.00000
     55     -70.0393      2.00000
     56     -70.0377      2.00000
     57     -70.0367      2.00000
     58     -70.0348      2.00000
     59     -70.0337      2.00000
     60     -70.0296      2.00000
     61     -70.0271      2.00000
     62     -70.0263      2.00000
     63     -70.0243      2.00000
     64     -70.0242      2.00000
     65     -70.0116      2.00000
     66     -70.0083      2.00000
     67     -69.9983      2.00000
     68     -69.9893      2.00000
     69     -69.9818      2.00000
     70     -69.9745      2.00000
     71     -69.9608      2.00000
     72     -69.9288      2.00000
     73     -35.0326      2.00000
     74     -35.0267      2.00000
     75     -35.0085      2.00000
     76     -34.9938      2.00000
     77     -34.9640      2.00000
     78     -34.9622      2.00000
     79     -34.9573      2.00000
     80     -34.9509      2.00000
     81     -34.9470      2.00000
     82     -34.9441      2.00000
     83     -34.9437      2.00000
     84     -34.9393      2.00000
     85     -34.9093      2.00000
     86     -34.9029      2.00000
     87     -34.8937      2.00000
     88     -34.8856      2.00000
     89     -34.8685      2.00000
     90     -34.8499      2.00000
     91     -34.8414      2.00000
     92     -34.8344      2.00000
     93     -34.8283      2.00000
     94     -34.8218      2.00000
     95     -34.8191      2.00000
     96     -34.8150      2.00000
     97     -34.8128      2.00000
     98     -34.8083      2.00000
     99     -34.8047      2.00000
    100     -34.8013      2.00000
    101     -34.8007      2.00000
    102     -34.7989      2.00000
    103     -34.7967      2.00000
    104     -34.7940      2.00000
    105     -34.7908      2.00000
    106     -34.7802      2.00000
    107     -34.7777      2.00000
    108     -34.7677      2.00000
    109     -34.7584      2.00000
    110     -34.7558      2.00000
    111     -34.7526      2.00000
    112     -34.7477      2.00000
    113     -34.7276      2.00000
    114     -34.7157      2.00000
    115     -34.7112      2.00000
    116     -34.7062      2.00000
    117     -34.6939      2.00000
    118     -34.6892      2.00000
    119     -34.6788      2.00000
    120     -34.6765      2.00000
    121     -34.6720      2.00000
    122     -34.6710      2.00000
    123     -34.6678      2.00000
    124     -34.6626      2.00000
    125     -34.6550      2.00000
    126     -34.6529      2.00000
    127     -34.6515      2.00000
    128     -34.6378      2.00000
    129     -34.6098      2.00000
    130     -34.5989      2.00000
    131     -34.5930      2.00000
    132     -34.5838      2.00000
    133     -34.5755      2.00000
    134     -34.5733      2.00000
    135     -34.5612      2.00000
    136     -34.5574      2.00000
    137     -34.5524      2.00000
    138     -34.5468      2.00000
    139     -34.5326      2.00000
    140     -34.5116      2.00000
    141     -34.4810      2.00000
    142     -34.4792      2.00000
    143     -34.4757      2.00000
    144     -34.4747      2.00000
    145     -34.4679      2.00000
    146     -34.4670      2.00000
    147     -34.4661      2.00000
    148     -34.4654      2.00000
    149     -34.4617      2.00000
    150     -34.4594      2.00000
    151     -34.4574      2.00000
    152     -34.4561      2.00000
    153     -34.4542      2.00000
    154     -34.4480      2.00000
    155     -34.4434      2.00000
    156     -34.4404      2.00000
    157     -34.4385      2.00000
    158     -34.4286      2.00000
    159     -34.4255      2.00000
    160     -34.4244      2.00000
    161     -34.4217      2.00000
    162     -34.4136      2.00000
    163     -34.4074      2.00000
    164     -34.3983      2.00000
    165     -34.3924      2.00000
    166     -34.3888      2.00000
    167     -34.3828      2.00000
    168     -34.3571      2.00000
    169     -34.3459      2.00000
    170     -34.3359      2.00000
    171     -34.3214      2.00000
    172     -34.3210      2.00000
    173     -34.3171      2.00000
    174     -34.3164      2.00000
    175     -34.3095      2.00000
    176     -34.3027      2.00000
    177     -34.2890      2.00000
    178     -34.2845      2.00000
    179     -34.2832      2.00000
    180     -34.2806      2.00000
    181     -34.2770      2.00000
    182     -34.2720      2.00000
    183     -34.2710      2.00000
    184     -34.2677      2.00000
    185     -34.2654      2.00000
    186     -34.2621      2.00000
    187     -34.2462      2.00000
    188     -34.2426      2.00000
    189     -34.2340      2.00000
    190     -34.2321      2.00000
    191     -34.2265      2.00000
    192     -34.2241      2.00000
    193     -34.2194      2.00000
    194     -34.2083      2.00000
    195     -34.1975      2.00000
    196     -34.1961      2.00000
    197     -34.1922      2.00000
    198     -34.1740      2.00000
    199     -34.1629      2.00000
    200     -34.1595      2.00000
    201     -34.1584      2.00000
    202     -34.1541      2.00000
    203     -34.1523      2.00000
    204     -34.1493      2.00000
    205     -34.1450      2.00000
    206     -34.1414      2.00000
    207     -34.1338      2.00000
    208     -34.1258      2.00000
    209     -34.1227      2.00000
    210     -34.1197      2.00000
    211     -34.1139      2.00000
    212     -34.1095      2.00000
    213     -34.1025      2.00000
    214     -34.0934      2.00000
    215     -34.0839      2.00000
    216     -34.0834      2.00000
    217     -34.0808      2.00000
    218     -34.0796      2.00000
    219     -34.0684      2.00000
    220     -34.0639      2.00000
    221     -34.0601      2.00000
    222     -34.0583      2.00000
    223     -34.0548      2.00000
    224     -34.0485      2.00000
    225     -34.0471      2.00000
    226     -34.0432      2.00000
    227     -34.0358      2.00000
    228     -34.0335      2.00000
    229     -34.0323      2.00000
    230     -34.0301      2.00000
    231     -34.0282      2.00000
    232     -34.0222      2.00000
    233     -34.0180      2.00000
    234     -34.0137      2.00000
    235     -34.0075      2.00000
    236     -33.9998      2.00000
    237     -33.9990      2.00000
    238     -33.9960      2.00000
    239     -33.9945      2.00000
    240     -33.9938      2.00000
    241     -33.9917      2.00000
    242     -33.9917      2.00000
    243     -33.9914      2.00000
    244     -33.9911      2.00000
    245     -33.9902      2.00000
    246     -33.9796      2.00000
    247     -33.9553      2.00000
    248     -33.9512      2.00000
    249     -33.9465      2.00000
    250     -33.9459      2.00000
    251     -33.9454      2.00000
    252     -33.9449      2.00000
    253     -33.9446      2.00000
    254     -33.9428      2.00000
    255     -33.9328      2.00000
    256     -33.9320      2.00000
    257     -33.9208      2.00000
    258     -33.9074      2.00000
    259     -33.9049      2.00000
    260     -33.8991      2.00000
    261     -33.8969      2.00000
    262     -33.8947      2.00000
    263     -33.8900      2.00000
    264     -33.8855      2.00000
    265     -33.8789      2.00000
    266     -33.8780      2.00000
    267     -33.8773      2.00000
    268     -33.8682      2.00000
    269     -33.8659      2.00000
    270     -33.8625      2.00000
    271     -33.8519      2.00000
    272     -33.8425      2.00000
    273     -33.8411      2.00000
    274     -33.8328      2.00000
    275     -33.8312      2.00000
    276     -33.8294      2.00000
    277     -33.8293      2.00000
    278     -33.8267      2.00000
    279     -33.8159      2.00000
    280     -33.8135      2.00000
    281     -33.7968      2.00000
    282     -33.7830      2.00000
    283     -33.7820      2.00000
    284     -33.7737      2.00000
    285     -33.7667      2.00000
    286     -33.7557      2.00000
    287     -33.7422      2.00000
    288     -33.7332      2.00000
    289     -12.8742      2.00000
    290      -5.3119      2.00000
    291      -4.4134      2.00000
    292      -4.1981      2.00000
    293      -3.1478      2.00000
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 k-point    13 :      -0.4000    0.4000    0.0000
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 k-point    37 :      -0.4000   -0.4000    0.3333
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 k-point    38 :       0.4000   -0.4000    0.3333
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    599       6.3157     -0.00000
    600       6.3406     -0.00000
    601       6.3596     -0.00000
    602       6.3776     -0.00000
    603       6.3843     -0.00000
    604       6.3963     -0.00000
    605       6.4218     -0.00000
    606       6.4387     -0.00000
    607       6.4565     -0.00000
    608       6.5422     -0.00000
    609       6.5568     -0.00000
    610       6.5776     -0.00000
    611       6.5856     -0.00000
    612       6.6339     -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
-28.637  13.162   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.162   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.317   0.000   0.000   9.141  -0.000  -0.000
  0.063   0.007   0.000 -28.429   0.001  -0.000   9.212  -0.001
 -0.000   0.000   0.000   0.001 -28.318  -0.000  -0.001   9.142
 -0.000  -0.000   9.141  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.212  -0.001   0.000   5.394   0.000
  0.000   0.000  -0.000  -0.001   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005   0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.002   0.000   0.288  -0.001  -0.000   0.000   0.000  -0.166
  0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.001   4.020   0.000  -0.004   0.002   0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.288   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.844
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.018   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.002   4.309   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.844  -0.000   0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  460173.20606460180.26197************    -0.75696    24.24139     8.08920
  Hartree493344.62090493306.47790************    25.82081    19.72807    15.62471
  E(xc)   -4794.48008 -4794.36701 -4799.95224    -0.22250     0.05347    -0.05922
  Local  ************************998510.19935   -33.97039   -46.85695   -24.51636
  n-local   -94.52320   -92.17461  -130.72184    -0.18979     2.56412    -0.39514
  augment  4735.65621  4735.55184  4719.57296    -0.17266    -0.33839     0.02480
  Kinetic 12689.83318 12684.26719 12680.98194    10.87288     1.22942     1.32694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -46.9374901    -47.1167767    -19.0347546      1.3813871      0.6211319      0.0949292
  in kB      -33.4162855    -33.5439252    -13.5514445      0.9834532      0.4422035      0.0675831
  external PRESSURE =     -26.8372184 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.517E-01 0.836E-01 0.577E+04   0.708E-01 -.442E-01 -.576E+04   0.639E-03 -.593E-02 -.635E+01   -.406E-01 -.876E-02 0.443E-02
   -.114E+02 0.231E+03 -.574E+04   0.110E+02 -.229E+03 0.574E+04   0.397E+00 -.226E+01 0.478E+01   0.949E-02 0.346E-01 0.110E-01
   -.312E+00 0.691E-01 0.259E+04   0.294E+00 -.560E-01 -.259E+04   -.425E-02 0.117E-01 -.523E+00   -.867E-02 -.309E-02 -.301E-02
   -.337E+01 0.221E+02 -.249E+04   0.347E+01 -.224E+02 0.249E+04   -.145E+00 0.164E+00 0.642E+00   0.631E-03 0.167E-01 0.136E-01
   0.529E+00 -.236E+01 -.794E+03   -.434E+00 0.234E+01 0.794E+03   -.110E+00 0.110E-01 0.254E-01   0.990E-02 0.488E-03 -.961E-03
   -.233E+01 -.139E+01 0.900E+03   0.236E+01 0.140E+01 -.900E+03   0.276E-01 0.220E-01 0.211E-01   0.333E-02 0.120E-02 0.289E-02
   -.815E+02 0.257E+02 -.419E+04   0.816E+02 -.259E+02 0.419E+04   -.183E+00 0.118E+00 -.942E+00   0.140E-01 0.564E-02 0.538E-02
   -.195E+00 0.235E-01 0.429E+04   0.181E+00 -.230E-03 -.429E+04   0.447E-02 0.152E-01 0.122E+01   0.109E-01 -.406E-01 0.309E-01
   0.276E-01 0.475E-01 0.577E+04   0.716E-01 -.545E-01 -.576E+04   -.130E-01 0.761E-02 -.632E+01   -.402E-01 -.310E-01 0.101E-01
   0.280E+02 -.141E+03 -.569E+04   -.291E+02 0.141E+03 0.569E+04   0.986E+00 0.281E+00 -.139E+00   0.579E-02 -.114E-01 -.106E-02
   -.853E+00 0.158E+00 0.259E+04   0.873E+00 -.127E+00 -.259E+04   0.821E-02 0.233E-02 -.512E+00   -.791E-02 -.621E-02 0.254E-01
   -.564E+01 -.172E+02 -.250E+04   0.572E+01 0.173E+02 0.250E+04   -.118E+00 -.181E+00 0.432E-01   -.118E-02 -.476E-02 0.179E-01
   -.942E+01 -.121E-02 -.784E+03   0.934E+01 0.329E-01 0.784E+03   0.645E-01 -.428E-01 -.185E-01   0.114E-01 0.814E-02 0.837E-02
   -.307E+01 -.133E+01 0.899E+03   0.306E+01 0.134E+01 -.899E+03   0.463E-01 0.659E-02 0.556E-01   0.351E-02 0.123E-02 0.147E-01
   0.620E+02 0.885E+01 -.413E+04   -.620E+02 -.866E+01 0.413E+04   -.259E-01 -.339E+00 -.109E+01   0.223E-01 0.172E-01 0.228E-01
   -.255E+00 -.148E+00 0.429E+04   0.240E+00 0.120E+00 -.429E+04   0.187E-02 0.733E-02 0.120E+01   0.115E-01 0.991E-02 0.609E-01
   -.693E-01 -.155E+00 0.577E+04   0.729E-01 0.986E-01 -.576E+04   0.819E-02 0.906E-03 -.634E+01   -.397E-01 0.397E-01 0.951E-02
   -.142E+02 -.752E+02 -.576E+04   0.143E+02 0.753E+02 0.576E+04   -.319E-01 0.105E+00 0.805E+01   0.400E-02 -.171E-01 0.455E-02
   -.646E+00 -.132E+00 0.259E+04   0.654E+00 0.117E+00 -.259E+04   -.343E-02 -.805E-02 -.489E+00   -.790E-02 0.936E-02 0.203E-01
   -.935E+01 0.229E-01 -.247E+04   0.940E+01 -.150E+00 0.247E+04   -.566E-01 0.202E+00 0.106E+01   -.293E-03 -.125E-01 0.747E-02
   0.955E-01 0.283E+01 -.798E+03   -.131E+00 -.283E+01 0.798E+03   0.168E-01 -.123E-01 -.749E-01   0.126E-01 -.807E-02 0.549E-02
   -.330E+01 0.251E+01 0.906E+03   0.334E+01 -.252E+01 -.906E+03   0.216E-01 -.446E-01 -.465E-01   0.261E-02 -.261E-02 0.448E-03
   0.179E+02 -.397E+02 -.426E+04   -.178E+02 0.395E+02 0.426E+04   -.287E+00 0.245E+00 -.992E+00   0.180E-01 -.237E-01 0.117E-01
   -.222E+00 0.871E-01 0.429E+04   0.214E+00 -.119E+00 -.429E+04   0.251E-02 -.900E-03 0.126E+01   0.119E-01 0.306E-01 0.223E-01
   0.340E-01 0.105E+00 0.577E+04   -.928E-01 -.526E-01 -.576E+04   0.799E-02 -.808E-02 -.635E+01   0.510E-01 -.103E-01 0.402E-02
   -.495E+02 -.416E+02 -.574E+04   0.489E+02 0.405E+02 0.573E+04   0.591E+00 0.114E+01 0.635E+01   -.137E-01 0.245E-01 0.179E-01
   0.197E+00 0.186E+00 0.259E+04   -.189E+00 -.187E+00 -.259E+04   0.665E-02 0.749E-02 -.485E+00   0.129E-01 -.250E-02 -.870E-02
   -.314E+01 -.343E+01 -.247E+04   0.318E+01 0.372E+01 0.247E+04   0.480E-03 -.358E+00 0.791E+00   -.111E-01 0.130E-01 0.121E-01
   -.619E+00 -.612E+00 -.803E+03   0.560E+00 0.591E+00 0.803E+03   0.604E-01 0.138E-02 -.385E-01   -.106E-01 0.193E-02 -.526E-02
   0.291E+01 -.111E+01 0.904E+03   -.292E+01 0.108E+01 -.905E+03   -.106E-01 0.498E-01 -.125E-01   -.151E-02 0.123E-02 -.151E-01
   0.755E+02 0.338E+02 -.426E+04   -.757E+02 -.342E+02 0.426E+04   0.134E+00 0.309E+00 -.811E+00   -.770E-02 0.853E-02 0.173E-01
   0.258E+00 0.690E-02 0.429E+04   -.302E+00 0.355E-01 -.429E+04   -.230E-02 -.685E-02 0.123E+01   0.412E-01 -.418E-01 -.157E-01
   -.156E-01 0.924E-01 0.577E+04   -.936E-01 -.474E-01 -.576E+04   0.201E-01 -.729E-02 -.631E+01   0.499E-01 -.301E-01 0.100E-01
   -.745E+02 -.283E+02 -.551E+04   0.748E+02 0.281E+02 0.551E+04   -.349E-01 0.417E+00 0.213E+01   -.197E-01 -.149E-01 0.110E-01
   0.424E+00 -.178E+00 0.259E+04   -.438E+00 0.203E+00 -.259E+04   -.219E-01 -.151E-02 -.510E+00   0.129E-01 -.618E-02 0.210E-01
   -.173E+01 -.106E+02 -.250E+04   0.196E+01 0.104E+02 0.250E+04   -.236E+00 0.117E+00 -.276E+00   -.152E-01 -.449E-02 0.972E-02
   0.539E+01 -.577E+01 -.788E+03   -.534E+01 0.577E+01 0.788E+03   -.495E-01 -.101E-01 0.800E-01   -.953E-02 0.843E-02 0.508E-02
   0.159E+01 -.197E+01 0.902E+03   -.152E+01 0.195E+01 -.903E+03   -.139E-03 0.296E-01 0.253E-01   -.252E-02 0.217E-03 -.461E-02
   -.444E+02 -.415E+01 -.415E+04   0.446E+02 0.464E+01 0.416E+04   -.236E+00 -.635E+00 -.127E+01   -.218E-01 0.101E-01 0.324E-01
   0.256E+00 -.134E+00 0.429E+04   -.290E+00 0.132E+00 -.429E+04   -.223E-02 0.756E-02 0.123E+01   0.403E-01 0.107E-01 0.138E-01
   0.587E-01 -.191E+00 0.577E+04   -.866E-01 0.999E-01 -.576E+04   -.103E-01 0.982E-02 -.632E+01   0.509E-01 0.405E-01 0.865E-02
   0.137E+03 0.580E+02 -.575E+04   -.136E+03 -.565E+02 0.574E+04   -.132E+01 -.152E+01 0.557E+01   -.184E-01 0.385E-03 0.182E-01
   0.151E+00 -.144E-01 0.259E+04   -.153E+00 0.148E-01 -.259E+04   0.579E-03 -.163E-01 -.486E+00   0.123E-01 0.870E-02 0.145E-01
   0.166E+02 0.136E+02 -.249E+04   -.170E+02 -.137E+02 0.249E+04   0.471E+00 0.125E+00 0.562E+00   -.174E-01 -.942E-02 0.644E-02
   -.439E+01 0.512E+01 -.805E+03   0.439E+01 -.510E+01 0.805E+03   0.361E-02 -.172E-01 0.776E-01   -.128E-01 -.940E-02 0.270E-02
   0.293E+01 0.223E+01 0.900E+03   -.296E+01 -.219E+01 -.900E+03   -.264E-02 -.616E-01 0.381E-01   -.202E-02 -.147E-02 -.192E-01
   -.374E+01 -.388E+02 -.430E+04   0.405E+01 0.382E+02 0.430E+04   -.336E+00 0.701E+00 -.120E+01   -.208E-01 -.231E-01 0.182E-01
   0.276E+00 0.142E+00 0.429E+04   -.323E+00 -.165E+00 -.429E+04   0.130E-01 -.432E-02 0.119E+01   0.410E-01 0.310E-01 -.260E-01
   0.953E-02 0.416E-01 0.577E+04   0.218E-01 -.512E-01 -.576E+04   -.850E-02 0.436E-02 -.631E+01   -.104E-01 -.967E-02 -.159E-02
   0.679E+02 -.133E+03 -.576E+04   -.669E+02 0.131E+03 0.576E+04   -.929E+00 0.180E+01 0.544E+01   0.822E-02 0.237E-01 0.129E-01
   0.230E+00 0.385E+00 0.260E+04   -.238E+00 -.416E+00 -.260E+04   0.507E-02 -.143E-01 -.537E+00   -.421E-02 -.227E-02 -.386E-01
   0.117E+02 -.768E+01 -.247E+04   -.118E+02 0.787E+01 0.247E+04   0.595E-01 -.253E+00 0.835E+00   0.115E-01 0.117E-01 0.124E-01
   0.192E+00 0.768E+01 -.781E+03   -.224E+00 -.763E+01 0.781E+03   0.359E-01 -.367E-01 0.972E-01   0.307E-03 0.335E-02 -.146E-01
   -.143E+01 -.323E+00 0.903E+03   0.146E+01 0.335E+00 -.903E+03   0.168E-02 0.838E-02 -.416E-01   -.196E-02 0.261E-03 -.118E-01
   0.158E+01 -.651E+02 -.408E+04   -.160E+01 0.655E+02 0.408E+04   0.801E-01 -.356E+00 -.114E+01   -.329E-02 0.243E-01 0.146E-01
   -.485E-01 0.510E-01 0.429E+04   0.125E+00 -.301E-02 -.430E+04   -.134E-01 0.187E-02 0.123E+01   -.522E-01 -.414E-01 -.895E-02
   -.944E-02 0.384E-01 0.577E+04   0.220E-01 -.459E-01 -.576E+04   -.340E-02 0.177E-01 -.636E+01   -.971E-02 -.312E-01 0.394E-02
   0.300E+02 0.957E+00 -.574E+04   -.295E+02 -.121E+01 0.573E+04   -.402E+00 0.216E+00 0.728E+01   0.187E-01 -.167E-01 0.982E-02
   0.468E+00 -.143E+00 0.259E+04   -.472E+00 0.161E+00 -.259E+04   -.138E-02 -.436E-02 -.513E+00   -.499E-02 -.688E-02 -.867E-02
   0.860E+01 -.336E+01 -.246E+04   -.889E+01 0.318E+01 0.246E+04   0.292E+00 0.147E+00 0.816E+00   0.140E-01 -.396E-02 0.125E-01
   0.179E+01 0.405E+01 -.804E+03   -.182E+01 -.403E+01 0.804E+03   0.328E-02 -.964E-02 0.111E-01   -.107E-02 0.572E-02 -.420E-02
   0.165E+00 -.145E+01 0.907E+03   -.154E+00 0.141E+01 -.907E+03   -.366E-01 0.317E-01 -.261E-01   -.802E-03 0.977E-03 -.130E-02
   -.255E+02 0.525E+02 -.435E+04   0.250E+02 -.518E+02 0.435E+04   0.575E+00 -.612E+00 -.110E+01   -.343E-02 0.521E-02 0.317E-01
   0.454E-03 -.101E+00 0.429E+04   0.541E-01 0.100E+00 -.430E+04   0.513E-02 0.714E-02 0.123E+01   -.517E-01 0.977E-02 0.215E-01
   -.405E-02 -.936E-01 0.577E+04   0.134E-01 0.969E-01 -.576E+04   -.171E-02 -.138E-01 -.630E+01   -.113E-01 0.409E-01 0.294E-02
   -.119E+03 0.138E+03 -.576E+04   0.117E+03 -.137E+03 0.576E+04   0.119E+01 -.182E+01 0.453E+01   0.970E-02 -.455E-02 0.919E-02
   0.681E+00 -.109E+00 0.259E+04   -.699E+00 0.831E-01 -.259E+04   0.110E-01 0.246E-01 -.514E+00   -.433E-02 0.919E-02 -.156E-01
   -.743E+01 0.124E+02 -.249E+04   0.767E+01 -.125E+02 0.248E+04   -.323E+00 0.216E+00 0.555E+00   0.177E-01 -.801E-02 0.374E-02
   0.610E+01 -.883E+01 -.793E+03   -.613E+01 0.877E+01 0.793E+03   0.462E-02 0.354E-01 0.150E+00   -.153E-03 -.942E-02 -.953E-02
   -.152E+01 0.339E+00 0.900E+03   0.159E+01 -.307E+00 -.900E+03   -.196E-01 -.378E-01 -.640E-02   -.446E-03 -.124E-02 -.154E-01
   0.690E+00 0.235E+02 -.423E+04   -.901E+00 -.241E+02 0.423E+04   0.272E+00 0.471E+00 -.105E+01   -.399E-03 -.281E-01 0.139E-01
   -.445E-01 0.766E-01 0.429E+04   0.115E+00 -.926E-01 -.430E+04   -.172E-01 -.791E-02 0.119E+01   -.529E-01 0.316E-01 -.169E-01
   0.827E+01 -.154E+02 -.426E+03   -.835E+01 0.160E+02 0.428E+03   0.248E-01 -.513E+00 -.192E+01   0.151E-03 -.141E-02 -.282E-02
   -.324E+02 0.472E+02 -.380E+03   0.358E+02 -.523E+02 0.385E+03   -.313E+01 0.486E+01 -.451E+01   -.134E-02 0.628E-03 -.290E-02
   0.399E+02 -.427E+02 -.380E+03   -.439E+02 0.463E+02 0.383E+03   0.430E+01 -.406E+01 -.334E+01   0.355E-03 -.197E-02 -.219E-02
   -.143E+02 0.197E+01 -.195E+04   0.167E+02 0.317E-01 0.194E+04   -.279E+01 -.124E+01 0.138E+02   0.225E-02 -.711E-02 -.806E-02
 -----------------------------------------------------------------------------------------------
   0.118E+01 0.258E+01 0.639E+01   0.234E-12 -.108E-11 -.250E-11   -.116E+01 -.257E+01 -.680E+01   0.145E-02 0.375E-02 0.420E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.021169      0.024560      1.639121
      2.33330      2.68602     17.82370        -0.083809     -0.244989     -0.083852
      0.79509      0.79509      9.97546        -0.031237      0.021583     -0.046239
      2.39826      2.40705     14.73665        -0.047363     -0.137630     -0.107871
      0.80700      0.79359     13.14205        -0.005157     -0.008605      0.097790
      2.38528      2.38528     11.56565         0.055822      0.031129     -0.017374
      0.86174      0.76884     16.29958        -0.035152     -0.028343      0.145584
      2.38528      2.38528      8.38528         0.001054     -0.002226     -1.643382
      0.79509      3.97546      6.79509         0.045716     -0.030538      1.634729
      2.29854      5.34704     17.93580        -0.087024      0.200011      0.101701
      0.79509      3.97546      9.97546         0.019641      0.026615     -0.100064
      2.39991      5.56708     14.75453        -0.038179     -0.027406     -0.174597
      0.79352      3.98264     13.14132        -0.009177     -0.003095      0.043438
      2.38528      5.56565     11.56565         0.036429      0.016896      0.006912
      0.73032      3.99143     16.29218         0.050059     -0.137100      0.199781
      2.38528      5.56565      8.38528        -0.001908     -0.011026     -1.627820
      0.79509      7.15583      6.79509        -0.028182     -0.015434      1.626811
      2.35745      8.61755     17.75622         0.011181      0.114132      0.104399
      0.79509      7.15583      9.97546        -0.003109     -0.013028      0.014750
      2.40207      8.71312     14.69542        -0.009549      0.062541     -0.043640
      0.80002      7.15472     13.14847        -0.006255     -0.018219      0.020891
      2.38528      8.74602     11.56565         0.062420     -0.056860     -0.306124
      0.81765      7.13874     16.34917        -0.103750      0.050440      0.069516
      2.38528      8.74602      8.38528         0.005732     -0.002486     -1.649605
      3.97546      0.79509      6.79509        -0.000134      0.033593      1.633272
      5.42177      2.20256     17.77784        -0.009587      0.065130      0.115615
      3.97546      0.79509      9.97546         0.027642      0.003389      0.031609
      5.55755      2.40073     14.71422         0.023402     -0.057207     -0.029543
      3.97529      0.79178     13.14915        -0.008681     -0.017116      0.065197
      5.56565      2.38528     11.56565        -0.021351      0.021609     -0.204294
      3.94625      0.75035     16.34048        -0.061568     -0.053563      0.152911
      5.56565      2.38528      8.38528        -0.005821     -0.006338     -1.656583
      3.97546      3.97546      6.79509        -0.039567      0.007487      1.634797
      5.52422      5.54944     17.92792         0.201808      0.150784      0.150971
      3.97546      3.97546      9.97546        -0.023153      0.017236     -0.108120
      5.58362      5.56869     14.73698        -0.017141     -0.000273      0.026869
      3.98090      3.98023     13.14749        -0.009127     -0.005062      0.024187
      5.56565      5.56565     11.56565         0.069352      0.007766     -0.150138
      4.00950      3.98036     16.33024        -0.086636     -0.132818      0.122720
      5.56565      5.56565      8.38528         0.004168      0.016245     -1.623014
      3.97546      7.15583      6.79509         0.012435     -0.040802      1.634222
      5.81145      8.86846     17.80799        -0.067445     -0.010837      0.101223
      3.97546      7.15583      9.97546         0.010624     -0.007337      0.004568
      5.56245      8.73299     14.73934         0.061639      0.062264      0.019393
      3.98244      7.15079     13.15368        -0.009489     -0.007572     -0.000690
      5.56565      8.74602     11.56565        -0.038606     -0.022851     -0.077549
      3.99807      7.12056     16.40133        -0.040136      0.145058      0.024819
      5.56565      8.74602      8.38528         0.007164      0.002944     -1.605939
      7.15583      0.79509      6.79509         0.012198     -0.015098      1.645127
      8.92365      2.15863     17.79598         0.086794      0.187804      0.106894
      7.15583      0.79509      9.97546        -0.006753     -0.048398     -0.153513
      8.75337      2.39460     14.71213        -0.022324     -0.047456     -0.069528
      7.15396      0.79967     13.13177         0.003307      0.014988      0.239176
      8.74602      2.38528     11.56565         0.024404      0.020963     -0.197252
      7.14169      0.85356     16.26414         0.054267      0.047161      0.176343
      8.74602      2.38528      8.38528         0.010192      0.008353     -1.666726
      7.15583      3.97546      6.79509        -0.000890     -0.021141      1.640716
      8.78527      5.62094     17.73983         0.127738     -0.049711      0.065347
      7.15583      3.97546      9.97546        -0.009976      0.006859      0.123096
      8.72934      5.57473     14.70416         0.014028     -0.037555      0.019783
      7.15383      3.98154     13.15239        -0.024514      0.013593      0.068449
      8.74602      5.56565     11.56565        -0.026660     -0.002579     -0.274521
      7.13497      3.99231     16.40835         0.017915      0.064722      0.062462
      8.74602      5.56565      8.38528         0.007682      0.016187     -1.627855
      7.15583      7.15583      6.79509        -0.003884      0.030318      1.636030
      8.61936      9.00084     17.81117        -0.027259     -0.270251      0.079437
      7.15583      7.15583      9.97546        -0.011859      0.007600     -0.100597
      8.75885      8.74661     14.73352        -0.062147      0.067305     -0.084065
      7.15927      7.15869     13.14404        -0.027769     -0.033371      0.057442
      8.74602      8.74602     11.56565         0.052904     -0.006878     -0.048683
      7.17732      7.15811     16.34795         0.060665     -0.080393      0.154374
      8.74602      8.74602      8.38528         0.000331      0.007501     -1.620300
      2.30882      5.84343     19.64925        -0.055044      0.071572     -0.078132
      5.77912      4.76748     20.52523         0.215191     -0.274091      0.211211
      4.70106      6.05059     20.42171         0.264905     -0.411006     -0.288417
      5.35155      5.43550     19.89481        -0.430264      0.750346     -0.267658
 -----------------------------------------------------------------------------------
    total drift:                                0.021773      0.009534      0.015811


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6141804703 eV

  energy  without entropy=     -906.6677230717  energy(sigma->0) =     -906.63202800
 
 d Force = 0.8922410E-02[ 0.149E-02, 0.164E-01]  d Energy = 0.9165338E-02-0.243E-03
 d Force = 0.3287252E+03[ 0.329E+03, 0.329E+03]  d Ewald  = 0.3287255E+03-0.242E-03


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




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




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




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



 eigenvalue-minimisations  : 47092
 total energy-change (2. order) : 0.4642567E-01  (-0.5132682E+00)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8133663 magnetization 

  free energy =  -0.906567758972E+03  energy without entropy=  -0.906620349803E+03


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




----------------------------------------- Iteration   26(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49260
 total energy-change (2. order) :-0.7836786E-01  (-0.8351543E-01)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8117769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512

  free energy =  -0.906646126834E+03  energy without entropy=  -0.906703949533E+03


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




----------------------------------------- Iteration   26(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64496
 total energy-change (2. order) :-0.3061516E-01  (-0.1297257E-01)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8121712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  0.7404  0.1140

  free energy =  -0.906676741993E+03  energy without entropy=  -0.906711752681E+03


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




----------------------------------------- Iteration   26(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64088
 total energy-change (2. order) : 0.3328639E-01  (-0.7047718E-02)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8106700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.8560  0.8560  0.0878

  free energy =  -0.906643455602E+03  energy without entropy=  -0.906697957578E+03


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




----------------------------------------- Iteration   26(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59344
 total energy-change (2. order) : 0.4296763E-03  (-0.8379513E-03)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8184065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  1.5745  0.9870  0.0881  0.2511

  free energy =  -0.906643025925E+03  energy without entropy=  -0.906696048708E+03


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




----------------------------------------- Iteration   26(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56920
 total energy-change (2. order) : 0.6373242E-03  (-0.5238469E-03)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8163057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  1.6997  0.9746  0.4812  0.0883  0.2325

  free energy =  -0.906642388601E+03  energy without entropy=  -0.906695621758E+03


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




----------------------------------------- Iteration   26(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57184
 total energy-change (2. order) : 0.1460863E-03  (-0.1313039E-03)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8162185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  1.9238  0.9613  0.9613  0.0883  0.2371  0.3963

  free energy =  -0.906642242515E+03  energy without entropy=  -0.906695228886E+03


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




----------------------------------------- Iteration   26(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57544
 total energy-change (2. order) :-0.9087351E-05  (-0.2825599E-04)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8157965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1020  1.0792  1.0792  0.5642  0.0883  0.2347  0.3613

  free energy =  -0.906642251602E+03  energy without entropy=  -0.906695362852E+03


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




----------------------------------------- Iteration   26(   9)  ---------------------------------------



 eigenvalue-minimisations  : 53864
 total energy-change (2. order) : 0.5771610E-05  (-0.1675491E-04)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8158053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2514  1.1808  1.1808  0.6989  0.0883  0.4100  0.2350  0.2948

  free energy =  -0.906642245831E+03  energy without entropy=  -0.906695390855E+03


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




----------------------------------------- Iteration   26(  10)  ---------------------------------------



 eigenvalue-minimisations  : 45616
 total energy-change (2. order) : 0.6532820E-05  (-0.7221627E-05)
 number of electron    1015.9998962 magnetization 
 augmentation part      306.8158053 magnetization 

  free energy =  -0.906642239298E+03  energy without entropy=  -0.906695353950E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1372       2 -68.1227       3 -68.2146       4 -68.2381       5 -68.1972
       6 -68.1808       7 -68.1130       8 -68.0992       9 -68.1445      10 -68.0054
      11 -68.2194      12 -68.2127      13 -68.1895      14 -68.1660      15 -68.0641
      16 -68.1057      17 -68.1396      18 -68.1358      19 -68.2156      20 -68.2149
      21 -68.1859      22 -68.1759      23 -68.0843      24 -68.0972      25 -68.1349
      26 -68.0734      27 -68.2111      28 -68.2256      29 -68.1848      30 -68.1761
      31 -68.1243      32 -68.0999      33 -68.1473      34 -68.2555      35 -68.2219
      36 -68.2015      37 -68.1993      38 -68.1662      39 -68.0499      40 -68.1048
      41 -68.1418      42 -68.1467      43 -68.2217      44 -68.2470      45 -68.1949
      46 -68.1723      47 -68.1081      48 -68.1047      49 -68.1468      50 -68.0701
      51 -68.2212      52 -68.2196      53 -68.2048      54 -68.1780      55 -68.0721
      56 -68.0981      57 -68.1347      58 -68.0782      59 -68.2046      60 -68.2133
      61 -68.1791      62 -68.1679      63 -68.1157      64 -68.1008      65 -68.1436
      66 -68.1415      67 -68.2228      68 -68.2351      69 -68.2053      70 -68.1739
      71 -68.1248      72 -68.1025      73 -31.4717      74 -36.0184      75 -35.7438
      76 -65.5556
 
 
 
 E-fermi :   3.8469     XC(G=0):  -8.0112     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2566      2.00000
      2     -70.2231      2.00000
      3     -70.2117      2.00000
      4     -70.2064      2.00000
      5     -70.2047      2.00000
      6     -70.2016      2.00000
      7     -70.1977      2.00000
      8     -70.1909      2.00000
      9     -70.1888      2.00000
     10     -70.1847      2.00000
     11     -70.1843      2.00000
     12     -70.1810      2.00000
     13     -70.1788      2.00000
     14     -70.1727      2.00000
     15     -70.1702      2.00000
     16     -70.1697      2.00000
     17     -70.1675      2.00000
     18     -70.1638      2.00000
     19     -70.1623      2.00000
     20     -70.1587      2.00000
     21     -70.1490      2.00000
     22     -70.1442      2.00000
     23     -70.1410      2.00000
     24     -70.1407      2.00000
     25     -70.1373      2.00000
     26     -70.1368      2.00000
     27     -70.1333      2.00000
     28     -70.1312      2.00000
     29     -70.1277      2.00000
     30     -70.1130      2.00000
     31     -70.1104      2.00000
     32     -70.1093      2.00000
     33     -70.1080      2.00000
     34     -70.1064      2.00000
     35     -70.1022      2.00000
     36     -70.1011      2.00000
     37     -70.0992      2.00000
     38     -70.0968      2.00000
     39     -70.0949      2.00000
     40     -70.0939      2.00000
     41     -70.0914      2.00000
     42     -70.0879      2.00000
     43     -70.0849      2.00000
     44     -70.0842      2.00000
     45     -70.0822      2.00000
     46     -70.0809      2.00000
     47     -70.0717      2.00000
     48     -70.0707      2.00000
     49     -70.0687      2.00000
     50     -70.0679      2.00000
     51     -70.0668      2.00000
     52     -70.0594      2.00000
     53     -70.0577      2.00000
     54     -70.0547      2.00000
     55     -70.0405      2.00000
     56     -70.0383      2.00000
     57     -70.0373      2.00000
     58     -70.0353      2.00000
     59     -70.0342      2.00000
     60     -70.0302      2.00000
     61     -70.0278      2.00000
     62     -70.0269      2.00000
     63     -70.0259      2.00000
     64     -70.0248      2.00000
     65     -70.0136      2.00000
     66     -70.0093      2.00000
     67     -69.9989      2.00000
     68     -69.9917      2.00000
     69     -69.9827      2.00000
     70     -69.9752      2.00000
     71     -69.9628      2.00000
     72     -69.9314      2.00000
     73     -35.0308      2.00000
     74     -35.0282      2.00000
     75     -35.0078      2.00000
     76     -34.9942      2.00000
     77     -34.9636      2.00000
     78     -34.9624      2.00000
     79     -34.9571      2.00000
     80     -34.9506      2.00000
     81     -34.9469      2.00000
     82     -34.9437      2.00000
     83     -34.9433      2.00000
     84     -34.9394      2.00000
     85     -34.9105      2.00000
     86     -34.9027      2.00000
     87     -34.8943      2.00000
     88     -34.8861      2.00000
     89     -34.8682      2.00000
     90     -34.8501      2.00000
     91     -34.8411      2.00000
     92     -34.8344      2.00000
     93     -34.8283      2.00000
     94     -34.8218      2.00000
     95     -34.8192      2.00000
     96     -34.8151      2.00000
     97     -34.8132      2.00000
     98     -34.8084      2.00000
     99     -34.8043      2.00000
    100     -34.8015      2.00000
    101     -34.8006      2.00000
    102     -34.7988      2.00000
    103     -34.7969      2.00000
    104     -34.7943      2.00000
    105     -34.7908      2.00000
    106     -34.7806      2.00000
    107     -34.7776      2.00000
    108     -34.7679      2.00000
    109     -34.7589      2.00000
    110     -34.7562      2.00000
    111     -34.7530      2.00000
    112     -34.7478      2.00000
    113     -34.7284      2.00000
    114     -34.7165      2.00000
    115     -34.7121      2.00000
    116     -34.7070      2.00000
    117     -34.6947      2.00000
    118     -34.6889      2.00000
    119     -34.6794      2.00000
    120     -34.6768      2.00000
    121     -34.6722      2.00000
    122     -34.6714      2.00000
    123     -34.6682      2.00000
    124     -34.6627      2.00000
    125     -34.6552      2.00000
    126     -34.6531      2.00000
    127     -34.6521      2.00000
    128     -34.6387      2.00000
    129     -34.6104      2.00000
    130     -34.6004      2.00000
    131     -34.5934      2.00000
    132     -34.5847      2.00000
    133     -34.5751      2.00000
    134     -34.5738      2.00000
    135     -34.5622      2.00000
    136     -34.5574      2.00000
    137     -34.5534      2.00000
    138     -34.5476      2.00000
    139     -34.5340      2.00000
    140     -34.5116      2.00000
    141     -34.4813      2.00000
    142     -34.4797      2.00000
    143     -34.4762      2.00000
    144     -34.4752      2.00000
    145     -34.4690      2.00000
    146     -34.4675      2.00000
    147     -34.4669      2.00000
    148     -34.4662      2.00000
    149     -34.4621      2.00000
    150     -34.4602      2.00000
    151     -34.4582      2.00000
    152     -34.4569      2.00000
    153     -34.4551      2.00000
    154     -34.4489      2.00000
    155     -34.4441      2.00000
    156     -34.4411      2.00000
    157     -34.4392      2.00000
    158     -34.4294      2.00000
    159     -34.4263      2.00000
    160     -34.4249      2.00000
    161     -34.4224      2.00000
    162     -34.4137      2.00000
    163     -34.4083      2.00000
    164     -34.3983      2.00000
    165     -34.3927      2.00000
    166     -34.3893      2.00000
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 k-point    31 :      -0.4000    0.2000   -0.3333
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 k-point    33 :       0.4000   -0.2000   -0.3333
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    475       2.7081      2.00000
    476       2.8068      2.00000
    477       2.8943      2.00000
    478       2.9073      2.00000
    479       2.9702      2.00000
    480       3.0547      2.00000
    481       3.0994      2.00000
    482       3.1602      2.00001
    483       3.1875      2.00003
    484       3.2569      2.00025
    485       3.2777      2.00043
    486       3.3150      2.00110
    487       3.3444      2.00219
    488       3.3802      2.00472
    489       3.4024      2.00730
    490       3.4376      2.01372
    491       3.4624      2.02039
    492       3.4700      2.02281
    493       3.4783      2.02568
    494       3.4952      2.03217
    495       3.5089      2.03798
    496       3.5114      2.03908
    497       3.5121      2.03941
    498       3.5830      2.06851
    499       3.5896      2.06985
    500       3.6135      2.06981
    501       3.6248      2.06621
    502       3.6449      2.05220
    503       3.6738      2.00975
    504       3.6899      1.97212
    505       3.6966      1.95311
    506       3.7270      1.83952
    507       3.7400      1.77653
    508       3.7989      1.39361
    509       3.8543      0.93709
    510       3.9031      0.54419
    511       3.9617      0.18359
    512       3.9802      0.10469
    513       4.0077      0.01781
    514       4.0466     -0.05000
    515       4.1497     -0.05401
    516       4.1782     -0.04095
    517       4.2512     -0.01489
    518       4.2796     -0.00909
    519       4.2926     -0.00713
    520       4.3457     -0.00238
    521       4.3945     -0.00075
    522       4.4343     -0.00026
    523       4.4915     -0.00005
    524       4.5612     -0.00001
    525       4.6116     -0.00000
    526       4.6462     -0.00000
    527       4.6499     -0.00000
    528       4.7017     -0.00000
    529       4.7236     -0.00000
    530       4.7358     -0.00000
    531       4.8052     -0.00000
    532       4.8255     -0.00000
    533       4.9234     -0.00000
    534       4.9505     -0.00000
    535       4.9695     -0.00000
    536       4.9945     -0.00000
    537       5.0101     -0.00000
    538       5.0422     -0.00000
    539       5.0505     -0.00000
    540       5.0713     -0.00000
    541       5.1004     -0.00000
    542       5.1217     -0.00000
    543       5.1329     -0.00000
    544       5.1514     -0.00000
    545       5.1714     -0.00000
    546       5.2078     -0.00000
    547       5.2326     -0.00000
    548       5.2711     -0.00000
    549       5.3114     -0.00000
    550       5.3379     -0.00000
    551       5.3695     -0.00000
    552       5.3834     -0.00000
    553       5.3999     -0.00000
    554       5.4058     -0.00000
    555       5.4171     -0.00000
    556       5.4367     -0.00000
    557       5.4566     -0.00000
    558       5.4709     -0.00000
    559       5.4899     -0.00000
    560       5.5074     -0.00000
    561       5.5311     -0.00000
    562       5.5408     -0.00000
    563       5.5621     -0.00000
    564       5.5902     -0.00000
    565       5.6104     -0.00000
    566       5.6314     -0.00000
    567       5.6464     -0.00000
    568       5.6642     -0.00000
    569       5.6719     -0.00000
    570       5.6967     -0.00000
    571       5.7094     -0.00000
    572       5.7372     -0.00000
    573       5.7445     -0.00000
    574       5.7536     -0.00000
    575       5.7916     -0.00000
    576       5.8059     -0.00000
    577       5.8096     -0.00000
    578       5.8296     -0.00000
    579       5.8506     -0.00000
    580       5.8850     -0.00000
    581       5.9125     -0.00000
    582       5.9299     -0.00000
    583       5.9633     -0.00000
    584       6.0247     -0.00000
    585       6.0467     -0.00000
    586       6.0619     -0.00000
    587       6.0876     -0.00000
    588       6.1152     -0.00000
    589       6.1311     -0.00000
    590       6.1511     -0.00000
    591       6.1797     -0.00000
    592       6.1978     -0.00000
    593       6.2207     -0.00000
    594       6.2386     -0.00000
    595       6.2466     -0.00000
    596       6.2655     -0.00000
    597       6.2843     -0.00000
    598       6.3026     -0.00000
    599       6.3149     -0.00000
    600       6.3382     -0.00000
    601       6.3569     -0.00000
    602       6.3756     -0.00000
    603       6.3851     -0.00000
    604       6.3932     -0.00000
    605       6.4183     -0.00000
    606       6.4355     -0.00000
    607       6.4511     -0.00000
    608       6.5400     -0.00000
    609       6.5563     -0.00000
    610       6.5762     -0.00000
    611       6.5841     -0.00000
    612       6.6315     -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
-28.637  13.162   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.162   3.864  -0.000   0.007   0.000  -0.000  -0.020   0.000
  0.000  -0.000 -28.317   0.000   0.000   9.141  -0.000  -0.000
  0.063   0.007   0.000 -28.430   0.001  -0.000   9.213  -0.001
 -0.000   0.000   0.000   0.001 -28.318  -0.000  -0.001   9.142
 -0.000  -0.000   9.141  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.001   0.000   5.393   0.000
  0.000   0.000  -0.000  -0.001   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.001  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357   0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000  -0.000   0.088  -0.000  -0.002   0.000   0.289  -0.001  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.000  -0.000   0.001   4.020   0.000  -0.004   0.002  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000   0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.001  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.018   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.002   4.309   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000   0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -2.203  -0.000   0.000  -0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  459719.39824459718.56196************    -0.21374    22.04948     8.14069
  Hartree492893.38673492853.32548************    26.51144    18.20874    16.24367
  E(xc)   -4794.33835 -4794.23823 -4799.82172    -0.22154     0.04924    -0.06144
  Local  ************************997590.46089   -35.21486   -43.11699   -25.52586
  n-local   -94.59080   -92.51859  -131.08705    -0.18118     2.54563    -0.38868
  augment  4735.83513  4735.62743  4719.56407    -0.18375    -0.34431     0.03115
  Kinetic 12689.51595 12683.86499 12679.98736    10.80058     1.45556     1.49109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -47.2611653    -47.7824335    -20.0820898      1.2969465      0.8473543     -0.0693859
  in kB      -33.6467201    -34.0178274    -14.2970756      0.9233373      0.6032584     -0.0493980
  external PRESSURE =     -27.3205410 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.139E-01 0.104E+00 0.577E+04   0.307E-01 -.517E-01 -.576E+04   0.993E-03 -.592E-02 -.635E+01   -.386E-01 -.207E-01 0.141E-01
   -.161E+02 0.225E+03 -.574E+04   0.156E+02 -.223E+03 0.574E+04   0.444E+00 -.220E+01 0.475E+01   0.140E-01 0.455E-01 0.196E-01
   0.877E-03 0.135E+00 0.259E+04   -.188E-01 -.118E+00 -.259E+04   -.593E-02 0.119E-01 -.523E+00   -.583E-02 -.689E-02 0.464E-02
   -.351E+01 0.218E+02 -.248E+04   0.361E+01 -.221E+02 0.248E+04   -.150E+00 0.180E+00 0.653E+00   -.207E-02 0.190E-01 0.112E-01
   0.207E+01 -.191E+01 -.795E+03   -.199E+01 0.188E+01 0.795E+03   -.108E+00 0.934E-02 0.168E-01   0.149E-01 0.221E-02 -.110E-01
   -.210E+01 -.931E+00 0.900E+03   0.213E+01 0.931E+00 -.900E+03   0.276E-01 0.247E-01 0.225E-01   0.386E-02 0.123E-02 -.470E-02
   -.785E+02 0.279E+02 -.419E+04   0.786E+02 -.281E+02 0.419E+04   -.196E+00 0.119E+00 -.959E+00   0.393E-01 0.125E-01 0.522E-02
   -.185E+00 0.985E-01 0.429E+04   0.160E+00 -.756E-01 -.429E+04   0.387E-02 0.156E-01 0.121E+01   0.219E-01 -.409E-01 0.522E-01
   0.660E-01 0.525E-01 0.577E+04   0.337E-01 -.735E-01 -.576E+04   -.127E-01 0.787E-02 -.632E+01   -.422E-01 -.176E-01 0.200E-01
   0.235E+02 -.136E+03 -.569E+04   -.246E+02 0.136E+03 0.569E+04   0.994E+00 0.224E+00 -.146E+00   -.143E-02 -.165E-01 0.859E-02
   -.577E+00 0.294E+00 0.259E+04   0.595E+00 -.268E+00 -.259E+04   0.852E-02 0.144E-02 -.514E+00   -.624E-02 -.106E-02 0.319E-01
   -.620E+01 -.170E+02 -.250E+04   0.628E+01 0.172E+02 0.250E+04   -.121E+00 -.186E+00 0.704E-01   -.616E-02 -.905E-02 0.183E-01
   -.817E+01 0.721E+00 -.784E+03   0.808E+01 -.693E+00 0.784E+03   0.618E-01 -.469E-01 -.186E-01   0.124E-01 0.803E-02 0.235E-02
   -.291E+01 -.153E+01 0.899E+03   0.289E+01 0.154E+01 -.899E+03   0.441E-01 0.452E-02 0.519E-01   0.411E-02 0.264E-02 0.169E-02
   0.615E+02 0.788E+01 -.412E+04   -.615E+02 -.770E+01 0.412E+04   -.236E-01 -.327E+00 -.111E+01   0.256E-01 0.282E-01 0.422E-01
   -.251E+00 -.187E+00 0.429E+04   0.226E+00 0.146E+00 -.429E+04   0.115E-02 0.595E-02 0.120E+01   0.223E-01 0.237E-01 0.720E-01
   -.326E-01 -.180E+00 0.577E+04   0.359E-01 0.125E+00 -.576E+04   0.809E-02 0.121E-02 -.634E+01   -.405E-01 0.383E-01 0.182E-01
   -.159E+02 -.747E+02 -.576E+04   0.160E+02 0.747E+02 0.575E+04   -.325E-01 0.116E+00 0.806E+01   0.773E-02 -.203E-01 0.147E-01
   -.387E+00 -.335E+00 0.259E+04   0.394E+00 0.322E+00 -.259E+04   -.370E-02 -.815E-02 -.493E+00   -.590E-02 0.808E-02 0.187E-01
   -.930E+01 0.560E-01 -.247E+04   0.934E+01 -.180E+00 0.247E+04   -.681E-01 0.197E+00 0.107E+01   -.223E-02 -.119E-01 0.335E-02
   0.146E+01 0.188E+01 -.798E+03   -.150E+01 -.186E+01 0.798E+03   0.148E-01 -.115E-01 -.803E-01   0.160E-01 -.964E-02 -.586E-02
   -.310E+01 0.222E+01 0.905E+03   0.314E+01 -.223E+01 -.905E+03   0.229E-01 -.437E-01 -.437E-01   0.364E-02 -.391E-02 -.109E-01
   0.173E+02 -.413E+02 -.425E+04   -.171E+02 0.412E+02 0.425E+04   -.278E+00 0.238E+00 -.100E+01   0.306E-01 -.426E-01 0.251E-01
   -.220E+00 0.510E-01 0.429E+04   0.199E+00 -.696E-01 -.429E+04   0.249E-02 -.509E-03 0.126E+01   0.248E-01 0.170E-01 0.321E-01
   -.863E-02 0.127E+00 0.577E+04   -.574E-01 -.613E-01 -.576E+04   0.769E-02 -.762E-02 -.635E+01   0.606E-01 -.247E-01 0.127E-01
   -.522E+02 -.429E+02 -.574E+04   0.516E+02 0.418E+02 0.573E+04   0.602E+00 0.114E+01 0.635E+01   -.307E-01 0.467E-01 0.289E-01
   -.879E-01 0.275E+00 0.259E+04   0.933E-01 -.271E+00 -.259E+04   0.808E-02 0.683E-02 -.486E+00   0.138E-01 -.685E-02 -.917E-02
   -.431E+01 -.325E+01 -.247E+04   0.436E+01 0.353E+01 0.247E+04   -.782E-02 -.359E+00 0.796E+00   -.168E-01 0.184E-01 0.641E-02
   -.260E+01 0.104E-02 -.803E+03   0.256E+01 -.244E-01 0.803E+03   0.663E-01 -.159E-02 -.385E-01   -.174E-01 0.297E-02 -.182E-01
   0.190E+01 -.443E+00 0.903E+03   -.190E+01 0.410E+00 -.903E+03   -.117E-01 0.510E-01 -.556E-03   -.376E-02 0.137E-02 -.281E-01
   0.735E+02 0.357E+02 -.426E+04   -.737E+02 -.361E+02 0.426E+04   0.133E+00 0.309E+00 -.814E+00   -.273E-01 0.156E-01 0.270E-01
   0.136E+00 0.914E-01 0.429E+04   -.180E+00 -.501E-01 -.429E+04   -.278E-02 -.616E-02 0.123E+01   0.401E-01 -.405E-01 -.502E-02
   -.600E-01 0.960E-01 0.577E+04   -.604E-01 -.649E-01 -.576E+04   0.197E-01 -.695E-02 -.631E+01   0.612E-01 -.168E-01 0.192E-01
   -.736E+02 -.254E+02 -.551E+04   0.739E+02 0.251E+02 0.550E+04   -.155E-01 0.418E+00 0.211E+01   -.193E-01 -.278E-01 0.182E-01
   0.180E+00 -.568E-01 0.259E+04   -.196E+00 0.782E-01 -.259E+04   -.212E-01 -.217E-02 -.513E+00   0.142E-01 -.109E-02 0.207E-01
   -.233E+01 -.106E+02 -.250E+04   0.257E+01 0.105E+02 0.250E+04   -.232E+00 0.122E+00 -.282E+00   -.176E-01 -.106E-01 0.874E-02
   0.418E+01 -.496E+01 -.788E+03   -.412E+01 0.495E+01 0.788E+03   -.527E-01 -.187E-01 0.797E-01   -.146E-01 0.763E-02 -.631E-02
   0.827E+00 -.211E+01 0.901E+03   -.751E+00 0.208E+01 -.902E+03   -.288E-02 0.291E-01 0.311E-01   -.432E-02 0.163E-02 -.225E-01
   -.459E+02 -.669E+01 -.415E+04   0.461E+02 0.723E+01 0.415E+04   -.222E+00 -.618E+00 -.127E+01   -.323E-01 0.963E-02 0.542E-01
   0.147E+00 -.176E+00 0.429E+04   -.182E+00 0.159E+00 -.429E+04   -.157E-02 0.808E-02 0.123E+01   0.419E-01 0.256E-01 0.122E-01
   0.148E-01 -.218E+00 0.577E+04   -.530E-01 0.126E+00 -.576E+04   -.106E-01 0.986E-02 -.632E+01   0.634E-01 0.415E-01 0.162E-01
   0.143E+03 0.584E+02 -.574E+04   -.141E+03 -.569E+02 0.574E+04   -.142E+01 -.153E+01 0.554E+01   -.435E-01 0.746E-03 0.277E-01
   -.108E+00 -.224E+00 0.259E+04   0.994E-01 0.223E+00 -.259E+04   0.313E-02 -.147E-01 -.488E+00   0.139E-01 0.802E-02 0.510E-02
   0.155E+02 0.136E+02 -.249E+04   -.158E+02 -.136E+02 0.249E+04   0.470E+00 0.127E+00 0.552E+00   -.265E-01 -.921E-02 -.875E-02
   -.619E+01 0.400E+01 -.805E+03   0.621E+01 -.397E+01 0.805E+03   0.136E-04 -.143E-01 0.699E-01   -.189E-01 -.947E-02 -.130E-01
   0.196E+01 0.173E+01 0.898E+03   -.198E+01 -.168E+01 -.898E+03   -.495E-02 -.630E-01 0.541E-01   -.490E-02 -.298E-02 -.372E-01
   -.668E+01 -.393E+02 -.430E+04   0.701E+01 0.387E+02 0.430E+04   -.306E+00 0.703E+00 -.120E+01   -.409E-01 -.319E-01 0.304E-01
   0.161E+00 0.997E-01 0.429E+04   -.204E+00 -.106E+00 -.429E+04   0.117E-01 -.481E-02 0.119E+01   0.390E-01 0.149E-01 -.276E-01
   0.160E-01 0.610E-01 0.577E+04   0.265E-01 -.591E-01 -.576E+04   -.811E-02 0.489E-02 -.631E+01   -.220E-01 -.227E-01 0.606E-02
   0.749E+02 -.131E+03 -.576E+04   -.738E+02 0.129E+03 0.576E+04   -.984E+00 0.176E+01 0.543E+01   0.239E-01 0.558E-01 0.200E-01
   0.202E+00 0.468E+00 0.259E+04   -.205E+00 -.497E+00 -.259E+04   0.493E-02 -.140E-01 -.532E+00   -.791E-02 -.641E-02 -.386E-01
   0.132E+02 -.728E+01 -.247E+04   -.134E+02 0.747E+01 0.247E+04   0.681E-01 -.255E+00 0.839E+00   0.196E-01 0.210E-01 0.331E-02
   0.607E+00 0.814E+01 -.784E+03   -.643E+00 -.809E+01 0.784E+03   0.337E-01 -.377E-01 0.857E-01   0.212E-02 0.622E-02 -.310E-01
   -.618E+00 0.362E+00 0.902E+03   0.633E+00 -.357E+00 -.902E+03   0.541E-02 0.101E-01 -.289E-01   -.114E-03 0.114E-02 -.197E-01
   0.152E+01 -.679E+02 -.408E+04   -.153E+01 0.683E+02 0.408E+04   0.775E-01 -.369E+00 -.113E+01   -.895E-02 0.469E-01 0.316E-02
   0.623E-01 0.134E+00 0.429E+04   0.229E-01 -.893E-01 -.429E+04   -.127E-01 0.240E-02 0.123E+01   -.620E-01 -.379E-01 0.103E-01
   -.384E-02 0.426E-01 0.577E+04   0.266E-01 -.667E-01 -.576E+04   -.389E-02 0.178E-01 -.636E+01   -.190E-01 -.150E-01 0.119E-01
   0.368E+02 0.137E+01 -.573E+04   -.363E+02 -.158E+01 0.573E+04   -.442E+00 0.220E+00 0.726E+01   0.289E-01 -.357E-01 0.205E-01
   0.431E+00 0.121E-01 0.259E+04   -.431E+00 -.811E-03 -.259E+04   -.927E-03 -.435E-02 -.512E+00   -.800E-02 -.100E-02 -.113E-01
   0.981E+01 -.317E+01 -.246E+04   -.101E+02 0.299E+01 0.246E+04   0.307E+00 0.145E+00 0.810E+00   0.210E-01 -.117E-01 0.154E-01
   0.188E+01 0.454E+01 -.805E+03   -.191E+01 -.453E+01 0.805E+03   0.158E-02 -.875E-02 0.578E-02   0.275E-02 0.640E-02 -.152E-01
   0.921E+00 -.155E+01 0.906E+03   -.915E+00 0.152E+01 -.906E+03   -.381E-01 0.290E-01 -.210E-01   0.668E-03 0.172E-02 -.137E-01
   -.248E+02 0.533E+02 -.435E+04   0.242E+02 -.526E+02 0.435E+04   0.577E+00 -.620E+00 -.109E+01   0.202E-02 0.203E-01 0.484E-01
   0.107E+00 -.135E+00 0.429E+04   -.396E-01 0.121E+00 -.429E+04   0.571E-02 0.706E-02 0.123E+01   -.642E-01 0.227E-01 0.285E-01
   0.321E-02 -.118E+00 0.577E+04   0.168E-01 0.126E+00 -.576E+04   -.126E-02 -.145E-01 -.630E+01   -.229E-01 0.377E-01 0.963E-02
   -.122E+03 0.136E+03 -.576E+04   0.121E+03 -.134E+03 0.576E+04   0.128E+01 -.180E+01 0.452E+01   0.289E-01 -.139E-01 0.145E-01
   0.655E+00 -.354E+00 0.259E+04   -.667E+00 0.333E+00 -.259E+04   0.930E-02 0.236E-01 -.512E+00   -.791E-02 0.743E-02 -.271E-01
   -.609E+01 0.117E+02 -.248E+04   0.632E+01 -.118E+02 0.248E+04   -.321E+00 0.208E+00 0.566E+00   0.287E-01 -.970E-02 -.164E-01
   0.628E+01 -.976E+01 -.795E+03   -.631E+01 0.971E+01 0.795E+03   0.579E-02 0.443E-01 0.145E+00   0.217E-02 -.129E-01 -.271E-01
   -.585E+00 -.191E+00 0.899E+03   0.647E+00 0.225E+00 -.899E+03   -.188E-01 -.365E-01 0.540E-02   0.150E-02 -.284E-02 -.287E-01
   0.223E+01 0.255E+02 -.423E+04   -.246E+01 -.259E+02 0.423E+04   0.261E+00 0.477E+00 -.106E+01   0.548E-02 -.640E-01 0.163E-01
   0.690E-01 0.270E-01 0.429E+04   0.112E-01 -.275E-01 -.429E+04   -.156E-01 -.735E-02 0.119E+01   -.638E-01 0.152E-01 -.801E-02
   0.813E+01 -.154E+02 -.426E+03   -.821E+01 0.160E+02 0.428E+03   0.316E-01 -.517E+00 -.193E+01   -.143E-04 -.192E-02 -.366E-02
   -.318E+02 0.477E+02 -.380E+03   0.350E+02 -.527E+02 0.384E+03   -.303E+01 0.487E+01 -.440E+01   -.107E-02 -.173E-03 -.183E-02
   0.413E+02 -.419E+02 -.381E+03   -.458E+02 0.457E+02 0.384E+03   0.453E+01 -.405E+01 -.341E+01   -.890E-03 -.150E-02 -.202E-02
   -.168E+02 0.103E+01 -.195E+04   0.200E+02 0.120E+01 0.194E+04   -.342E+01 -.183E+01 0.136E+02   -.497E-02 0.312E-03 -.118E-01
 -----------------------------------------------------------------------------------------------
   0.148E+01 0.313E+01 0.661E+01   0.120E-11 -.284E-13 -.432E-11   -.145E+01 -.314E+01 -.706E+01   -.680E-02 0.237E-01 0.447E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.021152      0.025230      1.640144
      2.32903      2.67883     17.82726        -0.070135     -0.177393     -0.080956
      0.79509      0.79509      9.97546        -0.030005      0.022287     -0.036871
      2.39868      2.40474     14.73669        -0.055244     -0.133520     -0.089654
      0.80692      0.79365     13.14436        -0.014343     -0.016175      0.081397
      2.38528      2.38528     11.56565         0.053563      0.025987     -0.009297
      0.86229      0.76568     16.30404        -0.049228     -0.024851      0.121473
      2.38528      2.38528      8.38528        -0.000023     -0.002598     -1.643751
      0.79509      3.97546      6.79509         0.044482     -0.030810      1.636196
      2.29636      5.35409     17.93631        -0.098080      0.107791      0.059106
      0.79509      3.97546      9.97546         0.020009      0.027067     -0.096479
      2.39913      5.56633     14.75105        -0.041392     -0.026729     -0.105302
      0.79324      3.98253     13.14225        -0.013888     -0.011408      0.048062
      2.38528      5.56565     11.56565         0.032585      0.017925     -0.000432
      0.73223      3.98885     16.29603         0.046775     -0.117160      0.142903
      2.38528      5.56565      8.38528        -0.001608     -0.011788     -1.628657
      0.79509      7.15583      6.79509        -0.029477     -0.015195      1.627979
      2.35424      8.61767     17.76137         0.029319      0.109341      0.082030
      0.79509      7.15583      9.97546        -0.002809     -0.013757      0.021240
      2.40289      8.71299     14.69527        -0.028193      0.061151     -0.023814
      0.79928      7.15453     13.14952        -0.011445     -0.008086      0.020487
      2.38528      8.74602     11.56565         0.058138     -0.055592     -0.297344
      0.81477      7.13910     16.35064        -0.063066      0.053313      0.046801
      2.38528      8.74602      8.38528         0.005102     -0.002274     -1.650717
      3.97546      0.79509      6.79509         0.001914      0.032963      1.634182
      5.41565      2.20504     17.78285         0.010695      0.050302      0.110339
      3.97546      0.79509      9.97546         0.026922      0.003773      0.037218
      5.55733      2.40100     14.71656         0.022654     -0.057977     -0.015336
      3.97537      0.79179     13.15027         0.002649     -0.022174      0.068188
      5.56565      2.38528     11.56565        -0.015163      0.018952     -0.184020
      3.94728      0.74882     16.34504        -0.082331     -0.052369      0.137221
      5.56565      2.38528      8.38528        -0.006824     -0.005450     -1.659527
      3.97546      3.97546      6.79509        -0.039799      0.007138      1.635840
      5.52107      5.55342     17.92827         0.226167      0.154302      0.083706
      3.97546      3.97546      9.97546        -0.023180      0.018034     -0.102737
      5.58148      5.56812     14.73839        -0.009838      0.000749      0.056132
      3.98093      3.98034     13.14784        -0.006316     -0.016749      0.030658
      5.56565      5.56565     11.56565         0.068578      0.005057     -0.140134
      4.00460      3.97656     16.33378        -0.051061     -0.069661      0.098886
      5.56565      5.56565      8.38528         0.004449      0.016007     -1.625392
      3.97546      7.15583      6.79509         0.014201     -0.040242      1.635604
      5.81866      8.87133     17.81771        -0.105058     -0.029006      0.069996
      3.97546      7.15583      9.97546         0.008485     -0.008008      0.010734
      5.56274      8.73264     14.74448         0.075897      0.059947      0.021942
      3.98225      7.15070     13.15474        -0.001364      0.001059     -0.003450
      5.56565      8.74602     11.56565        -0.031415     -0.021316     -0.046430
      3.99378      7.12168     16.40430        -0.013124      0.123147      0.000624
      5.56565      8.74602      8.38528         0.007385      0.003272     -1.609620
      7.15583      0.79509      6.79509         0.012120     -0.016171      1.646584
      8.93548      2.15969     17.80384         0.054458      0.171777      0.080212
      7.15583      0.79509      9.97546        -0.007003     -0.049655     -0.138072
      8.75387      2.39473     14.71541        -0.026210     -0.048142     -0.072138
      7.15399      0.79995     13.13574        -0.000285      0.013746      0.212286
      8.74602      2.38528     11.56565         0.019782      0.016561     -0.172111
      7.14275      0.85740     16.27182         0.056877      0.032550      0.147487
      8.74602      2.38528      8.38528         0.010159      0.008893     -1.670226
      7.15583      3.97546      6.79509        -0.000497     -0.021440      1.642720
      8.79570      5.61691     17.74356         0.096724     -0.025045      0.085943
      7.15583      3.97546      9.97546        -0.008991      0.005799      0.131673
      8.72822      5.57362     14.70626         0.029195     -0.038169      0.021580
      7.15376      3.98142     13.15454        -0.028469      0.010169      0.062058
      8.74602      5.56565     11.56565        -0.031221     -0.004720     -0.258457
      7.13404      3.99320     16.41350         0.015237      0.057176      0.042617
      8.74602      5.56565      8.38528         0.008543      0.015769     -1.629500
      7.15583      7.15583      6.79509        -0.004426      0.031122      1.637428
      8.61080      8.99620     17.81807         0.007654     -0.257120      0.056186
      7.15583      7.15583      9.97546        -0.011462      0.010141     -0.093225
      8.75707      8.74655     14.73603        -0.065455      0.057845     -0.070410
      7.15836      7.15803     13.14596        -0.021958     -0.020132      0.060159
      8.74602      8.74602     11.56565         0.044316     -0.005627     -0.022562
      7.17764      7.15621     16.35425         0.035694     -0.065466      0.118793
      8.74602      8.74602      8.38528         0.000358      0.007249     -1.623431
      2.30327      5.84904     19.64557        -0.046737      0.087470     -0.030946
      5.78120      4.76696     20.52098         0.147587     -0.135012      0.096484
      4.69746      6.04173     20.41443         0.089960     -0.210430     -0.119268
      5.36053      5.44887     19.89366        -0.220355      0.396360     -0.251035
 -----------------------------------------------------------------------------------
    total drift:                                0.023974      0.012528      0.005038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6422392979 eV

  energy  without entropy=     -906.6953539500  energy(sigma->0) =     -906.65994418
 
 d Force = 0.2783725E-01[ 0.223E-01, 0.334E-01]  d Energy = 0.2805883E-01-0.222E-03
 d Force = 0.4498293E+03[ 0.450E+03, 0.450E+03]  d Ewald  = 0.4498292E+03 0.671E-04


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.028059  1 .order   -0.027837   -0.033421   -0.022254
  (g-gl).g = 0.110E+00      g.g   = 0.107E+00  gl.gl    = 0.107E+00
 g(Force)  = 0.107E+00   g(Stress)= 0.000E+00 ortho     = 0.501E-02
 gamma     =   1.03159
 trial     =   0.29697
 opt step  =   0.75174  (harmonic =   0.88880) maximal distance =0.03384393
 next E    =  -906.660075   (d E  =  -0.04589)


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




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



 eigenvalue-minimisations  : 47184
 total energy-change (2. order) : 0.1537412E+00  (-0.1201905E+01)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8111759 magnetization 

  free energy =  -0.906488504586E+03  energy without entropy=  -0.906540343180E+03


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




----------------------------------------- Iteration   27(   2)  ---------------------------------------



 eigenvalue-minimisations  : 48944
 total energy-change (2. order) :-0.1826910E+00  (-0.1965518E+00)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8079363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.906671195584E+03  energy without entropy=  -0.906729953512E+03


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




----------------------------------------- Iteration   27(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64752
 total energy-change (2. order) :-0.7543127E-01  (-0.3067714E-01)
 number of electron    1015.9998955 magnetization 
 augmentation part      306.8086718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  0.7389  0.1173

  free energy =  -0.906746626858E+03  energy without entropy=  -0.906769787804E+03


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




----------------------------------------- Iteration   27(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64152
 total energy-change (2. order) : 0.7995013E-01  (-0.1700800E-01)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8070240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.8705  0.8705  0.0874

  free energy =  -0.906666676729E+03  energy without entropy=  -0.906721302816E+03


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




----------------------------------------- Iteration   27(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59328
 total energy-change (2. order) : 0.6303998E-03  (-0.2009179E-02)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8186596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  1.5759  0.9907  0.0876  0.2513

  free energy =  -0.906666046329E+03  energy without entropy=  -0.906718436615E+03


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




----------------------------------------- Iteration   27(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56888
 total energy-change (2. order) : 0.1687566E-02  (-0.1233142E-02)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8149761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6985
  1.7144  0.9750  0.4842  0.0879  0.2312

  free energy =  -0.906664358763E+03  energy without entropy=  -0.906717036763E+03


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




----------------------------------------- Iteration   27(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57568
 total energy-change (2. order) : 0.3045996E-03  (-0.3039547E-03)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8149025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  1.9215  0.9764  0.9764  0.0878  0.2359  0.3989

  free energy =  -0.906664054164E+03  energy without entropy=  -0.906716467251E+03


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




----------------------------------------- Iteration   27(   8)  ---------------------------------------



 eigenvalue-minimisations  : 57600
 total energy-change (2. order) :-0.8021045E-05  (-0.6324303E-04)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8143359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1044  1.1013  1.1013  0.0878  0.5779  0.2337  0.3659

  free energy =  -0.906664062185E+03  energy without entropy=  -0.906716621527E+03


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




----------------------------------------- Iteration   27(   9)  ---------------------------------------



 eigenvalue-minimisations  : 57312
 total energy-change (2. order) : 0.1076912E-04  (-0.3618797E-04)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8143216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.2519  1.1860  1.1860  0.7075  0.0878  0.4149  0.2339  0.3037

  free energy =  -0.906664051415E+03  energy without entropy=  -0.906716649424E+03


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




----------------------------------------- Iteration   27(  10)  ---------------------------------------



 eigenvalue-minimisations  : 54000
 total energy-change (2. order) : 0.1609750E-04  (-0.1664981E-04)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8143087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.3971  1.1987  1.1987  0.6857  0.6857  0.0878  0.3710  0.2342  0.2665

  free energy =  -0.906664035318E+03  energy without entropy=  -0.906716602372E+03


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




----------------------------------------- Iteration   27(  11)  ---------------------------------------



 eigenvalue-minimisations  : 42720
 total energy-change (2. order) : 0.4897971E-05  (-0.5014318E-05)
 number of electron    1015.9998954 magnetization 
 augmentation part      306.8143087 magnetization 

  free energy =  -0.906664030420E+03  energy without entropy=  -0.906716608899E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1375       2 -68.1295       3 -68.2158       4 -68.2388       5 -68.2005
       6 -68.1818       7 -68.1110       8 -68.1005       9 -68.1444      10 -68.0109
      11 -68.2209      12 -68.2141      13 -68.1920      14 -68.1658      15 -68.0631
      16 -68.1069      17 -68.1392      18 -68.1393      19 -68.2163      20 -68.2143
      21 -68.1879      22 -68.1773      23 -68.0837      24 -68.0985      25 -68.1359
      26 -68.0767      27 -68.2124      28 -68.2275      29 -68.1874      30 -68.1790
      31 -68.1268      32 -68.1011      33 -68.1466      34 -68.2540      35 -68.2225
      36 -68.2048      37 -68.2003      38 -68.1679      39 -68.0553      40 -68.1060
      41 -68.1425      42 -68.1478      43 -68.2226      44 -68.2502      45 -68.1962
      46 -68.1758      47 -68.1082      48 -68.1060      49 -68.1483      50 -68.0704
      51 -68.2229      52 -68.2208      53 -68.2088      54 -68.1810      55 -68.0769
      56 -68.0994      57 -68.1355      58 -68.0811      59 -68.2058      60 -68.2153
      61 -68.1819      62 -68.1696      63 -68.1210      64 -68.1020      65 -68.1452
      66 -68.1375      67 -68.2242      68 -68.2363      69 -68.2079      70 -68.1777
      71 -68.1292      72 -68.1037      73 -31.5100      74 -35.9501      75 -35.8576
      76 -65.5566
 
 
 
 E-fermi :   3.8457     XC(G=0):  -8.0136     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2580      2.00000
      2     -70.2244      2.00000
      3     -70.2132      2.00000
      4     -70.2071      2.00000
      5     -70.2052      2.00000
      6     -70.2029      2.00000
      7     -70.1989      2.00000
      8     -70.1924      2.00000
      9     -70.1901      2.00000
     10     -70.1859      2.00000
     11     -70.1856      2.00000
     12     -70.1823      2.00000
     13     -70.1798      2.00000
     14     -70.1740      2.00000
     15     -70.1715      2.00000
     16     -70.1711      2.00000
     17     -70.1691      2.00000
     18     -70.1652      2.00000
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 k-point    25 :      -0.2000   -0.2000    0.3333
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     30     -70.1193      2.00000
     31     -70.1157      2.00000
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     33     -70.1129      2.00000
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 k-point    26 :       0.2000   -0.2000    0.3333
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    325      -1.0837      2.00000
    326      -1.0733      2.00000
    327      -1.0641      2.00000
    328      -1.0459      2.00000
    329      -1.0336      2.00000
    330      -1.0052      2.00000
    331      -0.9765      2.00000
    332      -0.9642      2.00000
    333      -0.9466      2.00000
    334      -0.9068      2.00000
    335      -0.8921      2.00000
    336      -0.8375      2.00000
    337      -0.8233      2.00000
    338      -0.8125      2.00000
    339      -0.8004      2.00000
    340      -0.7170      2.00000
    341      -0.7041      2.00000
    342      -0.6552      2.00000
    343      -0.6318      2.00000
    344      -0.6141      2.00000
    345      -0.5787      2.00000
    346      -0.5737      2.00000
    347      -0.4609      2.00000
    348      -0.4045      2.00000
    349      -0.3639      2.00000
    350      -0.3303      2.00000
    351      -0.2940      2.00000
    352      -0.2717      2.00000
    353      -0.1689      2.00000
    354      -0.1578      2.00000
    355      -0.1301      2.00000
    356      -0.1166      2.00000
    357      -0.1042      2.00000
    358      -0.0654      2.00000
    359      -0.0642      2.00000
    360      -0.0416      2.00000
    361      -0.0176      2.00000
    362       0.0189      2.00000
    363       0.0262      2.00000
    364       0.0525      2.00000
    365       0.0630      2.00000
    366       0.0921      2.00000
    367       0.1247      2.00000
    368       0.1937      2.00000
    369       0.2784      2.00000
    370       0.3423      2.00000
    371       0.3842      2.00000
    372       0.4377      2.00000
    373       0.4487      2.00000
    374       0.4757      2.00000
    375       0.4899      2.00000
    376       0.4994      2.00000
    377       0.5298      2.00000
    378       0.5440      2.00000
    379       0.5533      2.00000
    380       0.5583      2.00000
    381       0.5671      2.00000
    382       0.5783      2.00000
    383       0.5929      2.00000
    384       0.6054      2.00000
    385       0.6150      2.00000
    386       0.6235      2.00000
    387       0.6494      2.00000
    388       0.7062      2.00000
    389       0.7403      2.00000
    390       0.7502      2.00000
    391       0.7721      2.00000
    392       0.8117      2.00000
    393       0.8387      2.00000
    394       0.8545      2.00000
    395       0.8716      2.00000
    396       0.8763      2.00000
    397       0.9101      2.00000
    398       0.9171      2.00000
    399       0.9339      2.00000
    400       0.9751      2.00000
    401       1.0020      2.00000
    402       1.0265      2.00000
    403       1.0670      2.00000
    404       1.0922      2.00000
    405       1.1286      2.00000
    406       1.1402      2.00000
    407       1.1633      2.00000
    408       1.2077      2.00000
    409       1.2216      2.00000
    410       1.2345      2.00000
    411       1.2555      2.00000
    412       1.3068      2.00000
    413       1.3226      2.00000
    414       1.3399      2.00000
    415       1.3527      2.00000
    416       1.3657      2.00000
    417       1.3770      2.00000
    418       1.3998      2.00000
    419       1.4019      2.00000
    420       1.4145      2.00000
    421       1.4356      2.00000
    422       1.4483      2.00000
    423       1.5052      2.00000
    424       1.5268      2.00000
    425       1.5349      2.00000
    426       1.5418      2.00000
    427       1.5486      2.00000
    428       1.5618      2.00000
    429       1.5772      2.00000
    430       1.5952      2.00000
    431       1.6145      2.00000
    432       1.6778      2.00000
    433       1.7090      2.00000
    434       1.7183      2.00000
    435       1.7590      2.00000
    436       1.7647      2.00000
    437       1.7712      2.00000
    438       1.7826      2.00000
    439       1.8005      2.00000
    440       1.8092      2.00000
    441       1.8187      2.00000
    442       1.8447      2.00000
    443       1.8650      2.00000
    444       1.8969      2.00000
    445       1.9240      2.00000
    446       1.9539      2.00000
    447       1.9605      2.00000
    448       1.9748      2.00000
    449       1.9848      2.00000
    450       2.0045      2.00000
    451       2.0732      2.00000
    452       2.0805      2.00000
    453       2.1033      2.00000
    454       2.1050      2.00000
    455       2.1303      2.00000
    456       2.1508      2.00000
    457       2.1615      2.00000
    458       2.1709      2.00000
    459       2.2005      2.00000
    460       2.2285      2.00000
    461       2.2547      2.00000
    462       2.2654      2.00000
    463       2.2851      2.00000
    464       2.3134      2.00000
    465       2.3188      2.00000
    466       2.3458      2.00000
    467       2.3805      2.00000
    468       2.4945      2.00000
    469       2.5146      2.00000
    470       2.5569      2.00000
    471       2.5925      2.00000
    472       2.6143      2.00000
    473       2.6300      2.00000
    474       2.6798      2.00000
    475       2.7088      2.00000
    476       2.8051      2.00000
    477       2.8945      2.00000
    478       2.9048      2.00000
    479       2.9694      2.00000
    480       3.0507      2.00000
    481       3.0976      2.00000
    482       3.1562      2.00001
    483       3.1872      2.00003
    484       3.2542      2.00024
    485       3.2753      2.00042
    486       3.3142      2.00112
    487       3.3457      2.00232
    488       3.3782      2.00464
    489       3.3989      2.00700
    490       3.4380      2.01411
    491       3.4622      2.02069
    492       3.4691      2.02291
    493       3.4777      2.02590
    494       3.4946      2.03242
    495       3.5081      2.03816
    496       3.5106      2.03928
    497       3.5115      2.03967
    498       3.5818      2.06849
    499       3.5888      2.06991
    500       3.6119      2.06987
    501       3.6256      2.06530
    502       3.6459      2.04997
    503       3.6722      2.01059
    504       3.6883      1.97318
    505       3.6946      1.95557
    506       3.7247      1.84426
    507       3.7392      1.77459
    508       3.7948      1.41529
    509       3.8529      0.93873
    510       3.9026      0.53911
    511       3.9609      0.18185
    512       3.9783      0.10724
    513       4.0092      0.01107
    514       4.0418     -0.04604
    515       4.1465     -0.05492
    516       4.1769     -0.04100
    517       4.2480     -0.01539
    518       4.2787     -0.00904
    519       4.2906     -0.00725
    520       4.3447     -0.00237
    521       4.3959     -0.00070
    522       4.4345     -0.00025
    523       4.4941     -0.00005
    524       4.5601     -0.00001
    525       4.6081     -0.00000
    526       4.6452     -0.00000
    527       4.6486     -0.00000
    528       4.7046     -0.00000
    529       4.7202     -0.00000
    530       4.7342     -0.00000
    531       4.8095     -0.00000
    532       4.8287     -0.00000
    533       4.9262     -0.00000
    534       4.9492     -0.00000
    535       4.9701     -0.00000
    536       4.9955     -0.00000
    537       5.0086     -0.00000
    538       5.0402     -0.00000
    539       5.0486     -0.00000
    540       5.0703     -0.00000
    541       5.0986     -0.00000
    542       5.1192     -0.00000
    543       5.1314     -0.00000
    544       5.1502     -0.00000
    545       5.1704     -0.00000
    546       5.2063     -0.00000
    547       5.2315     -0.00000
    548       5.2677     -0.00000
    549       5.3119     -0.00000
    550       5.3346     -0.00000
    551       5.3698     -0.00000
    552       5.3802     -0.00000
    553       5.3991     -0.00000
    554       5.4038     -0.00000
    555       5.4145     -0.00000
    556       5.4329     -0.00000
    557       5.4564     -0.00000
    558       5.4710     -0.00000
    559       5.4891     -0.00000
    560       5.5075     -0.00000
    561       5.5326     -0.00000
    562       5.5401     -0.00000
    563       5.5599     -0.00000
    564       5.5837     -0.00000
    565       5.6120     -0.00000
    566       5.6308     -0.00000
    567       5.6461     -0.00000
    568       5.6634     -0.00000
    569       5.6711     -0.00000
    570       5.6958     -0.00000
    571       5.7068     -0.00000
    572       5.7363     -0.00000
    573       5.7434     -0.00000
    574       5.7544     -0.00000
    575       5.7911     -0.00000
    576       5.7998     -0.00000
    577       5.8085     -0.00000
    578       5.8313     -0.00000
    579       5.8517     -0.00000
    580       5.8854     -0.00000
    581       5.9116     -0.00000
    582       5.9259     -0.00000
    583       5.9562     -0.00000
    584       6.0222     -0.00000
    585       6.0443     -0.00000
    586       6.0571     -0.00000
    587       6.0829     -0.00000
    588       6.1145     -0.00000
    589       6.1298     -0.00000
    590       6.1479     -0.00000
    591       6.1767     -0.00000
    592       6.1945     -0.00000
    593       6.2171     -0.00000
    594       6.2377     -0.00000
    595       6.2417     -0.00000
    596       6.2651     -0.00000
    597       6.2810     -0.00000
    598       6.3019     -0.00000
    599       6.3143     -0.00000
    600       6.3350     -0.00000
    601       6.3525     -0.00000
    602       6.3727     -0.00000
    603       6.3851     -0.00000
    604       6.3896     -0.00000
    605       6.4130     -0.00000
    606       6.4314     -0.00000
    607       6.4437     -0.00000
    608       6.5366     -0.00000
    609       6.5555     -0.00000
    610       6.5741     -0.00000
    611       6.5824     -0.00000
    612       6.6286     -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
-28.637  13.162   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.162   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.318   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.430   0.001  -0.000   9.213  -0.000
 -0.000   0.000   0.000   0.001 -28.318  -0.000  -0.000   9.142
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.000  -0.000  -0.000  -0.000   0.030
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000  -0.000   0.088  -0.000  -0.002   0.001   0.289  -0.001  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021   0.000  -0.004   0.001  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.019   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.002   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.030   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  459025.28878459011.95426************     0.71750    18.63684     8.14605
  Hartree492203.36797492160.20889************    27.47565    15.90825    17.09919
  E(xc)   -4794.12656 -4794.04690 -4799.62797    -0.21907     0.04260    -0.06438
  Local  ************************996182.74133   -37.06913   -37.39108   -26.88301
  n-local   -94.69412   -93.02845  -131.61603    -0.18199     2.50362    -0.38696
  augment  4736.09844  4735.73557  4719.54567    -0.20095    -0.35267     0.03896
  Kinetic 12689.05034 12683.28704 12678.52552    10.65026     1.80231     1.72745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -47.6969718    -48.7661231    -21.5991322      1.1722664      1.1498689     -0.3226884
  in kB      -33.9569845    -34.7181472    -15.3771061      0.8345736      0.8186280     -0.2297321
  external PRESSURE =     -28.0174126 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E-02 0.885E-01 0.577E+04   -.306E-01 -.630E-01 -.576E+04   0.154E-02 -.599E-02 -.635E+01   0.939E-02 0.628E-02 -.193E-01
   -.234E+02 0.216E+03 -.574E+04   0.228E+02 -.214E+03 0.573E+04   0.513E+00 -.209E+01 0.470E+01   0.113E-01 0.370E-03 -.104E-01
   0.475E+00 0.221E+00 0.259E+04   -.497E+00 -.211E+00 -.259E+04   -.832E-02 0.121E-01 -.523E+00   0.226E-02 0.177E-02 -.309E-02
   -.373E+01 0.214E+02 -.248E+04   0.382E+01 -.217E+02 0.248E+04   -.157E+00 0.201E+00 0.668E+00   0.879E-03 -.409E-02 0.173E-02
   0.447E+01 -.122E+01 -.796E+03   -.439E+01 0.119E+01 0.796E+03   -.103E+00 0.909E-02 0.366E-02   -.694E-02 -.238E-02 0.252E-01
   -.175E+01 -.227E+00 0.899E+03   0.177E+01 0.216E+00 -.899E+03   0.276E-01 0.286E-01 0.239E-01   -.853E-04 0.557E-03 0.152E-01
   -.736E+02 0.312E+02 -.418E+04   0.738E+02 -.314E+02 0.418E+04   -.216E+00 0.129E+00 -.992E+00   -.378E-01 -.205E-01 -.126E-01
   -.127E+00 0.159E+00 0.429E+04   0.127E+00 -.191E+00 -.429E+04   0.327E-02 0.157E-01 0.121E+01   -.433E-02 0.127E-01 -.329E-01
   0.648E-01 0.592E-01 0.577E+04   -.241E-01 -.102E+00 -.576E+04   -.122E-01 0.822E-02 -.632E+01   0.135E-01 0.385E-02 -.204E-01
   0.167E+02 -.129E+03 -.568E+04   -.178E+02 0.129E+03 0.568E+04   0.999E+00 0.136E+00 -.154E+00   0.229E-01 -.256E-03 -.101E-01
   -.162E+00 0.509E+00 0.259E+04   0.171E+00 -.482E+00 -.259E+04   0.913E-02 0.238E-03 -.516E+00   0.331E-02 0.115E-02 -.104E-01
   -.705E+01 -.168E+02 -.249E+04   0.712E+01 0.170E+02 0.249E+04   -.126E+00 -.197E+00 0.112E+00   0.292E-02 0.334E-02 0.270E-02
   -.622E+01 0.184E+01 -.783E+03   0.614E+01 -.181E+01 0.784E+03   0.586E-01 -.542E-01 -.211E-01   -.450E-02 -.336E-02 0.182E-01
   -.266E+01 -.183E+01 0.899E+03   0.264E+01 0.185E+01 -.899E+03   0.407E-01 0.131E-02 0.453E-01   0.146E-03 -.222E-03 0.114E-01
   0.609E+02 0.646E+01 -.411E+04   -.608E+02 -.622E+01 0.412E+04   -.212E-01 -.310E+00 -.115E+01   -.185E-02 -.119E-01 -.322E-01
   -.199E+00 -.193E+00 0.429E+04   0.204E+00 0.185E+00 -.429E+04   0.316E-03 0.422E-02 0.120E+01   -.521E-02 -.847E-02 -.367E-01
   -.309E-01 -.171E+00 0.577E+04   -.205E-01 0.165E+00 -.576E+04   0.798E-02 0.170E-02 -.634E+01   0.115E-01 -.102E-01 -.196E-01
   -.184E+02 -.739E+02 -.576E+04   0.185E+02 0.739E+02 0.575E+04   -.315E-01 0.136E+00 0.808E+01   0.723E-02 0.433E-02 -.143E-01
   0.217E-02 -.637E+00 0.259E+04   -.322E-02 0.634E+00 -.259E+04   -.395E-02 -.831E-02 -.497E+00   0.284E-02 -.307E-02 -.622E-02
   -.923E+01 0.964E-01 -.246E+04   0.925E+01 -.226E+00 0.246E+04   -.844E-01 0.190E+00 0.110E+01   0.282E-02 -.447E-04 0.107E-01
   0.358E+01 0.398E+00 -.797E+03   -.361E+01 -.386E+00 0.797E+03   0.127E-01 -.104E-01 -.905E-01   -.561E-02 0.605E-02 0.224E-01
   -.280E+01 0.178E+01 0.904E+03   0.282E+01 -.179E+01 -.904E+03   0.251E-01 -.425E-01 -.403E-01   -.416E-03 -.788E-04 0.191E-01
   0.164E+02 -.439E+02 -.424E+04   -.161E+02 0.437E+02 0.424E+04   -.264E+00 0.221E+00 -.101E+01   -.214E-01 0.305E-01 -.268E-01
   -.165E+00 -.374E-02 0.429E+04   0.175E+00 0.610E-02 -.429E+04   0.297E-02 0.192E-03 0.126E+01   -.815E-02 -.408E-02 -.253E-01
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   -.504E+00 0.395E+00 0.259E+04   0.524E+00 -.399E+00 -.259E+04   0.102E-01 0.564E-02 -.486E+00   -.396E-02 0.306E-02 0.123E-02
   -.611E+01 -.294E+01 -.247E+04   0.615E+01 0.325E+01 0.247E+04   -.213E-01 -.360E+00 0.804E+00   0.660E-02 -.115E-01 0.112E-01
   -.568E+01 0.939E+00 -.803E+03   0.561E+01 -.959E+00 0.803E+03   0.746E-01 -.769E-02 -.430E-01   0.805E-02 -.300E-02 0.248E-01
   0.347E+00 0.580E+00 0.901E+03   -.340E+00 -.617E+00 -.901E+03   -.137E-01 0.527E-01 0.165E-01   0.631E-03 -.296E-03 0.231E-01
   0.702E+02 0.387E+02 -.426E+04   -.704E+02 -.390E+02 0.426E+04   0.134E+00 0.308E+00 -.816E+00   0.372E-01 -.254E-01 -.678E-02
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   -.722E+02 -.208E+02 -.550E+04   0.724E+02 0.206E+02 0.549E+04   0.106E-01 0.418E+00 0.210E+01   0.642E-02 0.215E-01 -.101E-01
   -.172E+00 0.134E+00 0.259E+04   0.173E+00 -.112E+00 -.259E+04   -.200E-01 -.301E-02 -.516E+00   -.411E-02 0.730E-03 -.751E-02
   -.329E+01 -.107E+02 -.250E+04   0.352E+01 0.106E+02 0.250E+04   -.228E+00 0.126E+00 -.294E+00   0.231E-02 0.108E-01 0.115E-01
   0.229E+01 -.370E+01 -.787E+03   -.224E+01 0.370E+01 0.787E+03   -.583E-01 -.319E-01 0.773E-01   0.581E-02 -.254E-02 0.184E-01
   -.354E+00 -.231E+01 0.900E+03   0.428E+00 0.228E+01 -.900E+03   -.708E-02 0.285E-01 0.389E-01   0.387E-03 -.425E-03 0.202E-01
   -.482E+02 -.106E+02 -.415E+04   0.484E+02 0.112E+02 0.415E+04   -.200E+00 -.597E+00 -.126E+01   0.708E-02 -.602E-03 -.105E-01
   0.374E-01 -.182E+00 0.429E+04   -.182E-01 0.199E+00 -.429E+04   -.156E-03 0.938E-02 0.123E+01   -.127E-01 -.104E-01 -.199E-01
   0.504E-01 -.201E+00 0.577E+04   -.181E-02 0.166E+00 -.576E+04   -.108E-01 0.100E-01 -.632E+01   -.190E-01 -.137E-01 -.195E-01
   0.150E+03 0.588E+02 -.574E+04   -.149E+03 -.573E+02 0.573E+04   -.156E+01 -.155E+01 0.551E+01   0.174E-01 0.315E-02 -.887E-02
   -.481E+00 -.532E+00 0.259E+04   0.484E+00 0.540E+00 -.259E+04   0.704E-02 -.121E-01 -.492E+00   -.493E-02 -.388E-02 -.757E-03
   0.136E+02 0.135E+02 -.250E+04   -.140E+02 -.135E+02 0.250E+04   0.464E+00 0.131E+00 0.536E+00   0.638E-02 0.693E-03 0.350E-01
   -.898E+01 0.227E+01 -.805E+03   0.899E+01 -.225E+01 0.805E+03   -.554E-02 -.110E-01 0.572E-01   0.738E-02 0.593E-02 0.246E-01
   0.470E+00 0.956E+00 0.894E+03   -.482E+00 -.912E+00 -.894E+03   -.886E-02 -.651E-01 0.767E-01   0.621E-03 0.106E-02 0.292E-01
   -.113E+02 -.401E+02 -.429E+04   0.115E+02 0.394E+02 0.429E+04   -.262E+00 0.705E+00 -.120E+01   0.332E-01 0.226E-01 -.900E-02
   0.312E-01 0.280E-01 0.429E+04   -.227E-01 -.166E-01 -.429E+04   0.981E-02 -.574E-02 0.119E+01   -.930E-02 -.172E-02 -.937E-02
   -.212E-01 0.387E-01 0.577E+04   0.338E-01 -.711E-01 -.576E+04   -.760E-02 0.571E-02 -.631E+01   0.674E-02 0.841E-02 -.179E-01
   0.857E+02 -.127E+03 -.576E+04   -.846E+02 0.125E+03 0.575E+04   -.107E+01 0.171E+01 0.541E+01   -.305E-01 -.424E-01 -.998E-02
   0.141E+00 0.579E+00 0.259E+04   -.155E+00 -.619E+00 -.259E+04   0.461E-02 -.134E-01 -.525E+00   0.169E-02 0.269E-02 0.899E-02
   0.157E+02 -.664E+01 -.247E+04   -.158E+02 0.686E+01 0.247E+04   0.827E-01 -.256E+00 0.848E+00   -.651E-02 -.132E-01 0.150E-01
   0.125E+01 0.886E+01 -.788E+03   -.128E+01 -.880E+01 0.788E+03   0.301E-01 -.424E-01 0.685E-01   -.118E-02 -.450E-02 0.316E-01
   0.630E+00 0.141E+01 0.899E+03   -.627E+00 -.141E+01 -.899E+03   0.111E-01 0.127E-01 -.103E-01   -.568E-03 -.678E-03 0.216E-01
   0.138E+01 -.721E+02 -.408E+04   -.140E+01 0.725E+02 0.408E+04   0.796E-01 -.388E+00 -.112E+01   0.316E-02 -.236E-01 0.226E-01
   0.138E+00 0.218E+00 0.429E+04   -.132E+00 -.221E+00 -.429E+04   -.123E-01 0.304E-02 0.123E+01   0.156E-01 0.909E-02 -.222E-01
   -.323E-01 0.579E-01 0.577E+04   0.337E-01 -.983E-01 -.576E+04   -.469E-02 0.179E-01 -.636E+01   0.324E-02 0.114E-02 -.189E-01
   0.473E+02 0.188E+01 -.573E+04   -.467E+02 -.211E+01 0.572E+04   -.505E+00 0.224E+00 0.723E+01   -.251E-01 0.171E-01 -.114E-01
   0.361E+00 0.256E+00 0.259E+04   -.368E+00 -.248E+00 -.259E+04   -.875E-04 -.427E-02 -.511E+00   0.784E-03 0.356E-03 0.176E-02
   0.117E+02 -.290E+01 -.246E+04   -.120E+02 0.271E+01 0.246E+04   0.331E+00 0.139E+00 0.803E+00   -.803E-02 0.831E-02 0.386E-02
   0.203E+01 0.530E+01 -.807E+03   -.206E+01 -.529E+01 0.807E+03   -.102E-02 -.102E-01 -.222E-02   -.867E-03 -.322E-02 0.212E-01
   0.208E+01 -.171E+01 0.904E+03   -.208E+01 0.167E+01 -.905E+03   -.403E-01 0.248E-01 -.138E-01   -.231E-03 0.388E-04 0.183E-01
   -.236E+02 0.545E+02 -.435E+04   0.231E+02 -.538E+02 0.435E+04   0.582E+00 -.630E+00 -.106E+01   -.837E-02 -.125E-01 -.606E-02
   0.168E+00 -.137E+00 0.429E+04   -.183E+00 0.153E+00 -.429E+04   0.584E-02 0.718E-02 0.123E+01   0.179E-01 -.654E-02 -.241E-01
   -.345E-01 -.111E+00 0.577E+04   0.221E-01 0.169E+00 -.576E+04   -.619E-03 -.156E-01 -.630E+01   0.755E-02 -.954E-02 -.180E-01
   -.128E+03 0.131E+03 -.575E+04   0.127E+03 -.129E+03 0.575E+04   0.140E+01 -.177E+01 0.450E+01   -.328E-01 0.117E-01 -.123E-01
   0.599E+00 -.718E+00 0.259E+04   -.618E+00 0.713E+00 -.259E+04   0.648E-02 0.219E-01 -.510E+00   0.228E-02 -.309E-02 0.691E-02
   -.401E+01 0.106E+02 -.248E+04   0.426E+01 -.107E+02 0.248E+04   -.314E+00 0.194E+00 0.580E+00   -.852E-02 0.598E-02 0.288E-01
   0.656E+01 -.112E+02 -.797E+03   -.658E+01 0.111E+02 0.797E+03   0.638E-02 0.558E-01 0.138E+00   -.193E-02 0.676E-02 0.296E-01
   0.838E+00 -.101E+01 0.896E+03   -.789E+00 0.104E+01 -.896E+03   -.174E-01 -.345E-01 0.223E-01   -.207E-03 0.933E-03 0.257E-01
   0.455E+01 0.282E+02 -.423E+04   -.478E+01 -.288E+02 0.423E+04   0.251E+00 0.487E+00 -.109E+01   -.147E-01 0.371E-01 0.669E-02
   0.143E+00 -.557E-01 0.429E+04   -.148E+00 0.719E-01 -.429E+04   -.138E-01 -.661E-02 0.119E+01   0.174E-01 -.253E-02 -.164E-01
   0.793E+01 -.153E+02 -.427E+03   -.800E+01 0.159E+02 0.429E+03   0.423E-01 -.524E+00 -.195E+01   0.736E-03 0.473E-03 0.180E-02
   -.308E+02 0.484E+02 -.379E+03   0.337E+02 -.532E+02 0.383E+03   -.286E+01 0.487E+01 -.423E+01   -.309E-03 0.175E-03 -.185E-03
   0.435E+02 -.405E+02 -.382E+03   -.486E+02 0.446E+02 0.386E+03   0.489E+01 -.400E+01 -.351E+01   0.631E-03 0.504E-03 -.603E-03
   -.207E+02 -.497E+00 -.196E+04   0.251E+02 0.310E+01 0.194E+04   -.437E+01 -.274E+01 0.133E+02   0.160E-02 0.953E-02 -.291E-02
 -----------------------------------------------------------------------------------------------
   0.191E+01 0.404E+01 0.748E+01   -.165E-11 0.227E-12 0.146E-10   -.189E+01 -.403E+01 -.742E+01   -.440E-02 -.220E-02 -.386E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.021811      0.025703      1.641124
      2.32250      2.66783     17.83270        -0.050506     -0.081020     -0.072741
      0.79509      0.79509      9.97546        -0.028031      0.023424     -0.022637
      2.39933      2.40121     14.73675        -0.067612     -0.132168     -0.062129
      0.80681      0.79375     13.14790        -0.026490     -0.025340      0.056747
      2.38528      2.38528     11.56565         0.050337      0.017997      0.002108
      0.86312      0.76084     16.31086        -0.066588     -0.009641      0.073838
      2.38528      2.38528      8.38528        -0.000817     -0.003933     -1.642265
      0.79509      3.97546      6.79509         0.041796     -0.031282      1.637859
      2.29301      5.36487     17.93710        -0.125038     -0.019681     -0.003669
      0.79509      3.97546      9.97546         0.020757      0.027621     -0.090794
      2.39794      5.56519     14.74572        -0.046924     -0.028539     -0.001088
      0.79281      3.98235     13.14368        -0.019833     -0.025418      0.052364
      2.38528      5.56565     11.56565         0.026777      0.019764     -0.012184
      0.73515      3.98490     16.30192         0.041438     -0.088428      0.055463
      2.38528      5.56565      8.38528        -0.000371     -0.011900     -1.627719
      0.79509      7.15583      6.79509        -0.032175     -0.014137      1.629369
      2.34933      8.61785     17.76925         0.060338      0.107744      0.049747
      0.79509      7.15583      9.97546        -0.002404     -0.014841      0.030993
      2.40415      8.71281     14.69504        -0.055552      0.060219      0.006275
      0.79814      7.15425     13.15113        -0.017900      0.007330      0.016921
      2.38528      8.74602     11.56565         0.051922     -0.053790     -0.284440
      0.81036      7.13964     16.35289         0.000071      0.054974      0.012308
      2.38528      8.74602      8.38528         0.005129     -0.001685     -1.651716
      3.97546      0.79509      6.79509         0.006460      0.031132      1.635424
      5.40627      2.20885     17.79051         0.041663      0.031419      0.106978
      3.97546      0.79509      9.97546         0.025863      0.004528      0.045428
      5.55698      2.40142     14.72015         0.021212     -0.060551      0.006082
      3.97549      0.79180     13.15198         0.019535     -0.031043      0.068813
      5.56565      2.38528     11.56565        -0.006051      0.015287     -0.154183
      3.94884      0.74648     16.35203        -0.113952     -0.052376      0.115332
      5.56565      2.38528      8.38528        -0.007418     -0.004907     -1.664301
      3.97546      3.97546      6.79509        -0.038716      0.006547      1.636978
      5.51625      5.55952     17.92879         0.266955      0.156841     -0.014762
      3.97546      3.97546      9.97546        -0.023036      0.019160     -0.094582
      5.57820      5.56725     14.74055        -0.000600      0.000366      0.095084
      3.98097      3.98050     13.14837        -0.002257     -0.034624      0.038414
      5.56565      5.56565     11.56565         0.067523      0.001080     -0.125769
      3.99711      3.97075     16.33920         0.008874      0.021402      0.067519
      5.56565      5.56565      8.38528         0.006002      0.016596     -1.629623
      3.97546      7.15583      6.79509         0.018519     -0.038400      1.637581
      5.82971      8.87571     17.83261        -0.169786     -0.058165      0.024402
      3.97546      7.15583      9.97546         0.005308     -0.008924      0.019833
      5.56319      8.73209     14.75235         0.094863      0.056113      0.022364
      3.98195      7.15057     13.15638         0.011402      0.013227     -0.008643
      5.56565      8.74602     11.56565        -0.020576     -0.019417     -0.001062
      3.98722      7.12339     16.40885         0.026417      0.091422     -0.033123
      5.56565      8.74602      8.38528         0.008694      0.003785     -1.617287
      7.15583      0.79509      6.79509         0.011440     -0.018511      1.648832
      8.95361      2.16129     17.81587        -0.006593      0.155265      0.046214
      7.15583      0.79509      9.97546        -0.007266     -0.051398     -0.115777
      8.75463      2.39493     14.72043        -0.031067     -0.047862     -0.074827
      7.15404      0.80037     13.14183        -0.005853      0.008809      0.174321
      8.74602      2.38528     11.56565         0.013085      0.010097     -0.134688
      7.14437      0.86329     16.28358         0.065192      0.011511      0.099898
      8.74602      2.38528      8.38528         0.008767      0.009078     -1.674932
      7.15583      3.97546      6.79509        -0.000273     -0.021564      1.645661
      8.81168      5.61075     17.74927         0.043712      0.012222      0.117291
      7.15583      3.97546      9.97546        -0.007343      0.004183      0.144386
      8.72651      5.57194     14.70948         0.051610     -0.039848      0.026670
      7.15364      3.98124     13.15783        -0.035005      0.001583      0.052351
      8.74602      5.56565     11.56565        -0.038155     -0.007584     -0.234788
      7.13261      3.99456     16.42140         0.011575      0.048727      0.011741
      8.74602      5.56565      8.38528         0.008257      0.015976     -1.631750
      7.15583      7.15583      6.79509        -0.005739      0.033031      1.639793
      8.59769      8.98910     17.82862         0.067274     -0.241894      0.029536
      7.15583      7.15583      9.97546        -0.010675      0.014126     -0.082458
      8.75435      8.74647     14.73987        -0.067443      0.042934     -0.053386
      7.15696      7.15702     13.14891        -0.014649     -0.001460      0.065920
      8.74602      8.74602     11.56565         0.031661     -0.003896      0.015758
      7.17814      7.15330     16.36389         0.000707     -0.042895      0.065613
      8.74602      8.74602      8.38528        -0.001161      0.006832     -1.628850
      2.29479      5.85762     19.63993        -0.033875      0.111399      0.041777
      5.78440      4.76616     20.51447         0.052283      0.085003     -0.078246
      4.69195      6.02816     20.40327        -0.189550      0.072755      0.128681
      5.37428      5.46934     19.89191         0.105672     -0.130091     -0.215372
 -----------------------------------------------------------------------------------
    total drift:                                0.018365      0.011544      0.025297


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6640304200 eV

  energy  without entropy=     -906.7166088990  energy(sigma->0) =     -906.68155658
 
 d Force = 0.2145480E-01[ 0.883E-02, 0.341E-01]  d Energy = 0.2179112E-01-0.336E-03
 d Force = 0.6879156E+03[ 0.687E+03, 0.688E+03]  d Ewald  = 0.6879155E+03 0.135E-03


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




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




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




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



 eigenvalue-minimisations  : 47220
 total energy-change (2. order) : 0.1961422E-01  (-0.1470088E+00)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8128043 magnetization 

  free energy =  -0.906644421099E+03  energy without entropy=  -0.906696461412E+03


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




----------------------------------------- Iteration   28(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49312
 total energy-change (2. order) :-0.2283827E-01  (-0.2398846E-01)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8124675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  0.6203

  free energy =  -0.906667259373E+03  energy without entropy=  -0.906722757327E+03


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




----------------------------------------- Iteration   28(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64136
 total energy-change (2. order) :-0.7735464E-02  (-0.3648095E-02)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8122335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4207
  0.7319  0.1094

  free energy =  -0.906674994837E+03  energy without entropy=  -0.906718392631E+03


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




----------------------------------------- Iteration   28(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63632
 total energy-change (2. order) : 0.8831685E-02  (-0.1936317E-02)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8110476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.8110  0.8110  0.0883

  free energy =  -0.906666163152E+03  energy without entropy=  -0.906719292385E+03


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




----------------------------------------- Iteration   28(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58984
 total energy-change (2. order) : 0.2277392E-03  (-0.2277952E-03)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8151879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  1.4931  1.0039  0.2503  0.0886

  free energy =  -0.906665935413E+03  energy without entropy=  -0.906718333655E+03


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




----------------------------------------- Iteration   28(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56448
 total energy-change (2. order) : 0.1254261E-03  (-0.1426550E-03)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8141560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  1.6339  0.9896  0.4705  0.0888  0.2332

  free energy =  -0.906665809987E+03  energy without entropy=  -0.906718274312E+03


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




----------------------------------------- Iteration   28(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56184
 total energy-change (2. order) : 0.5050987E-04  (-0.3823758E-04)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8140844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  1.9016  0.9542  0.9542  0.0888  0.2376  0.3937

  free energy =  -0.906665759477E+03  energy without entropy=  -0.906718079835E+03


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




----------------------------------------- Iteration   28(   8)  ---------------------------------------



 eigenvalue-minimisations  : 48392
 total energy-change (2. order) :-0.3767287E-05  (-0.7310317E-05)
 number of electron    1015.9998947 magnetization 
 augmentation part      306.8140844 magnetization 

  free energy =  -0.906665763244E+03  energy without entropy=  -0.906718164067E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1385       2 -68.1321       3 -68.2161       4 -68.2390       5 -68.2015
       6 -68.1820       7 -68.1103       8 -68.1011       9 -68.1461      10 -68.0129
      11 -68.2214      12 -68.2147      13 -68.1928      14 -68.1658      15 -68.0627
      16 -68.1074      17 -68.1402      18 -68.1402      19 -68.2165      20 -68.2144
      21 -68.1885      22 -68.1777      23 -68.0836      24 -68.0990      25 -68.1363
      26 -68.0778      27 -68.2128      28 -68.2279      29 -68.1881      30 -68.1799
      31 -68.1277      32 -68.1014      33 -68.1471      34 -68.2535      35 -68.2228
      36 -68.2057      37 -68.2007      38 -68.1685      39 -68.0572      40 -68.1062
      41 -68.1429      42 -68.1491      43 -68.2229      44 -68.2509      45 -68.1966
      46 -68.1767      47 -68.1083      48 -68.1062      49 -68.1476      50 -68.0711
      51 -68.2232      52 -68.2212      53 -68.2098      54 -68.1817      55 -68.0785
      56 -68.0997      57 -68.1353      58 -68.0824      59 -68.2061      60 -68.2161
      61 -68.1826      62 -68.1700      63 -68.1226      64 -68.1025      65 -68.1447
      66 -68.1367      67 -68.2245      68 -68.2366      69 -68.2085      70 -68.1787
      71 -68.1304      72 -68.1040      73 -31.5236      74 -35.9251      75 -35.8949
      76 -65.5566
 
 
 
 E-fermi :   3.8452     XC(G=0):  -8.0149     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2584      2.00000
      2     -70.2248      2.00000
      3     -70.2136      2.00000
      4     -70.2075      2.00000
      5     -70.2054      2.00000
      6     -70.2033      2.00000
      7     -70.1992      2.00000
      8     -70.1929      2.00000
      9     -70.1904      2.00000
     10     -70.1863      2.00000
     11     -70.1859      2.00000
     12     -70.1826      2.00000
     13     -70.1802      2.00000
     14     -70.1744      2.00000
     15     -70.1720      2.00000
     16     -70.1715      2.00000
     17     -70.1695      2.00000
     18     -70.1657      2.00000
     19     -70.1642      2.00000
     20     -70.1611      2.00000
     21     -70.1513      2.00000
     22     -70.1470      2.00000
     23     -70.1435      2.00000
     24     -70.1422      2.00000
     25     -70.1395      2.00000
     26     -70.1389      2.00000
     27     -70.1357      2.00000
     28     -70.1338      2.00000
     29     -70.1299      2.00000
     30     -70.1154      2.00000
     31     -70.1136      2.00000
     32     -70.1125      2.00000
     33     -70.1107      2.00000
     34     -70.1097      2.00000
     35     -70.1041      2.00000
     36     -70.1038      2.00000
     37     -70.1005      2.00000
     38     -70.0985      2.00000
     39     -70.0976      2.00000
     40     -70.0960      2.00000
     41     -70.0955      2.00000
     42     -70.0889      2.00000
     43     -70.0863      2.00000
     44     -70.0853      2.00000
     45     -70.0849      2.00000
     46     -70.0822      2.00000
     47     -70.0728      2.00000
     48     -70.0723      2.00000
     49     -70.0717      2.00000
     50     -70.0690      2.00000
     51     -70.0680      2.00000
     52     -70.0621      2.00000
     53     -70.0614      2.00000
     54     -70.0547      2.00000
     55     -70.0423      2.00000
     56     -70.0397      2.00000
     57     -70.0387      2.00000
     58     -70.0368      2.00000
     59     -70.0358      2.00000
     60     -70.0317      2.00000
     61     -70.0297      2.00000
     62     -70.0292      2.00000
     63     -70.0283      2.00000
     64     -70.0263      2.00000
     65     -70.0171      2.00000
     66     -70.0111      2.00000
     67     -70.0003      2.00000
     68     -69.9966      2.00000
     69     -69.9844      2.00000
     70     -69.9779      2.00000
     71     -69.9666      2.00000
     72     -69.9378      2.00000
     73     -35.0329      2.00000
     74     -35.0255      2.00000
     75     -35.0061      2.00000
     76     -34.9951      2.00000
     77     -34.9630      2.00000
     78     -34.9627      2.00000
     79     -34.9565      2.00000
     80     -34.9499      2.00000
     81     -34.9467      2.00000
     82     -34.9430      2.00000
     83     -34.9419      2.00000
     84     -34.9394      2.00000
     85     -34.9130      2.00000
     86     -34.9022      2.00000
     87     -34.8957      2.00000
     88     -34.8877      2.00000
     89     -34.8682      2.00000
     90     -34.8509      2.00000
     91     -34.8407      2.00000
     92     -34.8341      2.00000
     93     -34.8283      2.00000
     94     -34.8215      2.00000
     95     -34.8195      2.00000
     96     -34.8160      2.00000
     97     -34.8134      2.00000
     98     -34.8085      2.00000
     99     -34.8037      2.00000
    100     -34.8019      2.00000
    101     -34.8002      2.00000
    102     -34.7987      2.00000
    103     -34.7973      2.00000
    104     -34.7950      2.00000
    105     -34.7908      2.00000
    106     -34.7813      2.00000
    107     -34.7773      2.00000
    108     -34.7684      2.00000
    109     -34.7601      2.00000
    110     -34.7572      2.00000
    111     -34.7538      2.00000
    112     -34.7483      2.00000
    113     -34.7300      2.00000
    114     -34.7183      2.00000
    115     -34.7135      2.00000
    116     -34.7086      2.00000
    117     -34.6964      2.00000
    118     -34.6884      2.00000
    119     -34.6809      2.00000
    120     -34.6778      2.00000
    121     -34.6733      2.00000
    122     -34.6715      2.00000
    123     -34.6690      2.00000
    124     -34.6632      2.00000
    125     -34.6558      2.00000
    126     -34.6541      2.00000
    127     -34.6527      2.00000
    128     -34.6406      2.00000
    129     -34.6123      2.00000
    130     -34.6038      2.00000
    131     -34.5942      2.00000
    132     -34.5867      2.00000
    133     -34.5762      2.00000
    134     -34.5730      2.00000
    135     -34.5644      2.00000
    136     -34.5573      2.00000
    137     -34.5556      2.00000
    138     -34.5492      2.00000
    139     -34.5369      2.00000
    140     -34.5121      2.00000
    141     -34.4823      2.00000
    142     -34.4809      2.00000
    143     -34.4773      2.00000
    144     -34.4764      2.00000
    145     -34.4712      2.00000
    146     -34.4692      2.00000
    147     -34.4684      2.00000
    148     -34.4671      2.00000
    149     -34.4630      2.00000
    150     -34.4616      2.00000
    151     -34.4600      2.00000
    152     -34.4584      2.00000
    153     -34.4569      2.00000
    154     -34.4504      2.00000
    155     -34.4452      2.00000
    156     -34.4428      2.00000
    157     -34.4408      2.00000
    158     -34.4311      2.00000
    159     -34.4284      2.00000
    160     -34.4259      2.00000
    161     -34.4236      2.00000
    162     -34.4138      2.00000
    163     -34.4101      2.00000
    164     -34.3981      2.00000
    165     -34.3933      2.00000
    166     -34.3903      2.00000
    167     -34.3846      2.00000
    168     -34.3591      2.00000
    169     -34.3478      2.00000
    170     -34.3392      2.00000
    171     -34.3230      2.00000
    172     -34.3226      2.00000
    173     -34.3191      2.00000
    174     -34.3181      2.00000
    175     -34.3096      2.00000
    176     -34.3055      2.00000
    177     -34.2922      2.00000
    178     -34.2867      2.00000
    179     -34.2859      2.00000
    180     -34.2807      2.00000
    181     -34.2792      2.00000
    182     -34.2737      2.00000
    183     -34.2716      2.00000
    184     -34.2696      2.00000
    185     -34.2673      2.00000
    186     -34.2624      2.00000
    187     -34.2490      2.00000
    188     -34.2444      2.00000
    189     -34.2374      2.00000
    190     -34.2342      2.00000
    191     -34.2294      2.00000
    192     -34.2268      2.00000
    193     -34.2215      2.00000
    194     -34.2075      2.00000
    195     -34.2020      2.00000
    196     -34.1983      2.00000
    197     -34.1957      2.00000
    198     -34.1779      2.00000
    199     -34.1663      2.00000
    200     -34.1623      2.00000
    201     -34.1593      2.00000
    202     -34.1579      2.00000
    203     -34.1550      2.00000
    204     -34.1524      2.00000
    205     -34.1472      2.00000
    206     -34.1441      2.00000
    207     -34.1352      2.00000
    208     -34.1289      2.00000
    209     -34.1258      2.00000
    210     -34.1243      2.00000
    211     -34.1149      2.00000
    212     -34.1125      2.00000
    213     -34.1050      2.00000
    214     -34.0957      2.00000
    215     -34.0865      2.00000
    216     -34.0861      2.00000
    217     -34.0844      2.00000
    218     -34.0826      2.00000
    219     -34.0723      2.00000
    220     -34.0671      2.00000
    221     -34.0644      2.00000
    222     -34.0624      2.00000
    223     -34.0592      2.00000
    224     -34.0520      2.00000
    225     -34.0504      2.00000
    226     -34.0476      2.00000
    227     -34.0414      2.00000
    228     -34.0380      2.00000
    229     -34.0370      2.00000
    230     -34.0342      2.00000
    231     -34.0335      2.00000
    232     -34.0271      2.00000
    233     -34.0209      2.00000
    234     -34.0166      2.00000
    235     -34.0113      2.00000
    236     -34.0030      2.00000
    237     -34.0023      2.00000
    238     -33.9983      2.00000
    239     -33.9972      2.00000
    240     -33.9961      2.00000
    241     -33.9940      2.00000
    242     -33.9934      2.00000
    243     -33.9933      2.00000
    244     -33.9930      2.00000
    245     -33.9929      2.00000
    246     -33.9856      2.00000
    247     -33.9546      2.00000
    248     -33.9536      2.00000
    249     -33.9489      2.00000
    250     -33.9480      2.00000
    251     -33.9475      2.00000
    252     -33.9468      2.00000
    253     -33.9466      2.00000
    254     -33.9461      2.00000
    255     -33.9373      2.00000
    256     -33.9343      2.00000
    257     -33.9269      2.00000
    258     -33.9186      2.00000
    259     -33.9106      2.00000
    260     -33.9040      2.00000
    261     -33.9020      2.00000
    262     -33.9000      2.00000
    263     -33.8970      2.00000
    264     -33.8908      2.00000
    265     -33.8878      2.00000
    266     -33.8821      2.00000
    267     -33.8801      2.00000
    268     -33.8712      2.00000
    269     -33.8690      2.00000
    270     -33.8661      2.00000
    271     -33.8573      2.00000
    272     -33.8451      2.00000
    273     -33.8434      2.00000
    274     -33.8378      2.00000
    275     -33.8339      2.00000
    276     -33.8320      2.00000
    277     -33.8318      2.00000
    278     -33.8302      2.00000
    279     -33.8195      2.00000
    280     -33.8180      2.00000
    281     -33.8036      2.00000
    282     -33.7879      2.00000
    283     -33.7851      2.00000
    284     -33.7789      2.00000
    285     -33.7728      2.00000
    286     -33.7579      2.00000
    287     -33.7419      2.00000
    288     -33.7364      2.00000
    289     -12.9271      2.00000
    290      -5.3055      2.00000
    291      -4.4099      2.00000
    292      -4.2426      2.00000
    293      -3.1496      2.00000
    294      -3.0835      2.00000
    295      -3.0791      2.00000
    296      -3.0724      2.00000
    297      -3.0661      2.00000
    298      -2.7119      2.00000
    299      -2.6586      2.00000
    300      -2.6305      2.00000
    301      -2.6149      2.00000
    302      -2.4028      2.00000
    303      -2.2230      2.00000
    304      -2.1877      2.00000
    305      -2.1709      2.00000
    306      -2.1579      2.00000
    307      -2.1030      2.00000
    308      -2.0933      2.00000
    309      -2.0898      2.00000
    310      -1.9967      2.00000
    311      -1.7733      2.00000
    312      -1.7538      2.00000
    313      -1.7446      2.00000
    314      -1.7306      2.00000
    315      -1.6856      2.00000
    316      -1.6257      2.00000
    317      -1.5032      2.00000
    318      -1.2985      2.00000
    319      -1.2451      2.00000
    320      -1.2368      2.00000
    321      -1.2262      2.00000
    322      -1.2159      2.00000
    323      -1.2123      2.00000
    324      -1.2028      2.00000
    325      -1.1192      2.00000
    326      -1.1017      2.00000
    327      -0.9907      2.00000
    328      -0.9792      2.00000
    329      -0.9601      2.00000
    330      -0.9559      2.00000
    331      -0.9119      2.00000
    332      -0.8164      2.00000
    333      -0.7633      2.00000
    334      -0.7540      2.00000
    335      -0.7171      2.00000
    336      -0.5775      2.00000
    337      -0.5473      2.00000
    338      -0.5106      2.00000
    339      -0.4913      2.00000
    340      -0.4409      2.00000
    341      -0.4256      2.00000
    342      -0.4110      2.00000
    343      -0.4019      2.00000
    344      -0.3875      2.00000
    345      -0.3128      2.00000
    346      -0.2935      2.00000
    347      -0.2867      2.00000
    348      -0.2803      2.00000
    349      -0.2710      2.00000
    350      -0.2685      2.00000
    351      -0.2658      2.00000
    352      -0.2649      2.00000
    353      -0.2621      2.00000
    354      -0.2500      2.00000
    355      -0.1620      2.00000
    356      -0.1514      2.00000
    357      -0.1368      2.00000
    358      -0.1281      2.00000
    359      -0.1165      2.00000
    360      -0.1089      2.00000
    361      -0.0972      2.00000
    362      -0.0875      2.00000
    363       0.0990      2.00000
    364       0.1380      2.00000
    365       0.1527      2.00000
    366       0.2283      2.00000
    367       0.3676      2.00000
    368       0.4104      2.00000
    369       0.4383      2.00000
    370       0.4539      2.00000
    371       0.4868      2.00000
    372       0.6369      2.00000
    373       0.6668      2.00000
    374       0.6727      2.00000
    375       0.6890      2.00000
    376       0.7077      2.00000
    377       0.7115      2.00000
    378       0.7331      2.00000
    379       0.7395      2.00000
    380       0.7558      2.00000
    381       0.7598      2.00000
    382       0.7628      2.00000
    383       0.7731      2.00000
    384       0.7858      2.00000
    385       0.8153      2.00000
    386       0.8257      2.00000
    387       0.8412      2.00000
    388       0.8552      2.00000
    389       0.8700      2.00000
    390       0.8826      2.00000
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    392       0.9120      2.00000
    393       0.9175      2.00000
    394       0.9428      2.00000
    395       0.9620      2.00000
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    397       0.9822      2.00000
    398       1.0078      2.00000
    399       1.0141      2.00000
    400       1.0262      2.00000
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    402       1.0539      2.00000
    403       1.0831      2.00000
    404       1.1086      2.00000
    405       1.1223      2.00000
    406       1.2081      2.00000
    407       1.2245      2.00000
    408       1.2277      2.00000
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    411       1.2795      2.00000
    412       1.2882      2.00000
    413       1.3102      2.00000
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    416       1.3854      2.00000
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    430       1.6462      2.00000
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    434       1.7104      2.00000
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    439       1.7630      2.00000
    440       1.7806      2.00000
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    443       1.9030      2.00000
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    456       2.2685      2.00000
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    458       2.2854      2.00000
    459       2.3571      2.00000
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    462       2.4003      2.00000
    463       2.4054      2.00000
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    465       2.4245      2.00000
    466       2.4346      2.00000
    467       2.5635      2.00000
    468       2.5688      2.00000
    469       2.6265      2.00000
    470       2.6732      2.00000
    471       2.7024      2.00000
    472       2.7082      2.00000
    473       2.7200      2.00000
    474       2.7230      2.00000
    475       2.7545      2.00000
    476       2.7712      2.00000
    477       2.7766      2.00000
    478       2.8008      2.00000
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    480       2.8649      2.00000
    481       2.8871      2.00000
    482       2.9160      2.00000
    483       2.9230      2.00000
    484       2.9405      2.00000
    485       2.9643      2.00000
    486       2.9775      2.00000
    487       3.0179      2.00000
    488       3.0344      2.00000
    489       3.1019      2.00000
    490       3.1906      2.00004
    491       3.2025      2.00005
    492       3.2046      2.00006
    493       3.2136      2.00008
    494       3.2458      2.00019
    495       3.3320      2.00172
    496       3.4140      2.00936
    497       3.4469      2.01643
    498       3.4537      2.01831
    499       3.4972      2.03371
    500       3.5296      2.04818
    501       3.5467      2.05597
    502       3.5871      2.06970
    503       3.6469      2.04839
    504       3.7556      1.68007
    505       3.7776      1.53692
    506       3.8349      1.08698
    507       3.8615      0.86200
    508       3.9143      0.45206
    509       3.9185      0.42309
    510       3.9298      0.34994
    511       3.9425      0.27449
    512       3.9622      0.17348
    513       3.9685      0.14532
    514       3.9881      0.07027
    515       4.0113      0.00510
    516       4.0217     -0.01662
    517       4.1072     -0.06892
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    519       4.1580     -0.04945
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    290      -4.5198      2.00000
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    293      -4.0635      2.00000
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    296      -3.3150      2.00000
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    400       0.9757      2.00000
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    405       1.1291      2.00000
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    407       1.1630      2.00000
    408       1.2073      2.00000
    409       1.2218      2.00000
    410       1.2344      2.00000
    411       1.2554      2.00000
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    413       1.3224      2.00000
    414       1.3396      2.00000
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    428       1.5625      2.00000
    429       1.5774      2.00000
    430       1.5957      2.00000
    431       1.6150      2.00000
    432       1.6780      2.00000
    433       1.7095      2.00000
    434       1.7181      2.00000
    435       1.7598      2.00000
    436       1.7655      2.00000
    437       1.7712      2.00000
    438       1.7828      2.00000
    439       1.8012      2.00000
    440       1.8097      2.00000
    441       1.8190      2.00000
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    443       1.8662      2.00000
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    461       2.2550      2.00000
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    463       2.2855      2.00000
    464       2.3134      2.00000
    465       2.3187      2.00000
    466       2.3460      2.00000
    467       2.3814      2.00000
    468       2.4933      2.00000
    469       2.5147      2.00000
    470       2.5562      2.00000
    471       2.5919      2.00000
    472       2.6144      2.00000
    473       2.6299      2.00000
    474       2.6802      2.00000
    475       2.7090      2.00000
    476       2.8043      2.00000
    477       2.8939      2.00000
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    479       2.9692      2.00000
    480       3.0492      2.00000
    481       3.0969      2.00000
    482       3.1548      2.00001
    483       3.1871      2.00003
    484       3.2530      2.00023
    485       3.2743      2.00041
    486       3.3139      2.00112
    487       3.3462      2.00237
    488       3.3774      2.00461
    489       3.3977      2.00690
    490       3.4381      2.01425
    491       3.4620      2.02080
    492       3.4687      2.02294
    493       3.4774      2.02598
    494       3.4943      2.03250
    495       3.5077      2.03822
    496       3.5103      2.03936
    497       3.5112      2.03976
    498       3.5810      2.06844
    499       3.5884      2.06993
    500       3.6112      2.06991
    501       3.6258      2.06494
    502       3.6464      2.04895
    503       3.6716      2.01078
    504       3.6877      1.97350
    505       3.6938      1.95618
    506       3.7238      1.84603
    507       3.7388      1.77420
    508       3.7934      1.42209
    509       3.8524      0.93894
    510       3.9023      0.53767
    511       3.9605      0.18135
    512       3.9775      0.10831
    513       4.0096      0.00887
    514       4.0401     -0.04462
    515       4.1453     -0.05523
    516       4.1764     -0.04099
    517       4.2466     -0.01561
    518       4.2783     -0.00903
    519       4.2897     -0.00729
    520       4.3442     -0.00237
    521       4.3964     -0.00068
    522       4.4344     -0.00025
    523       4.4950     -0.00004
    524       4.5597     -0.00001
    525       4.6065     -0.00000
    526       4.6445     -0.00000
    527       4.6485     -0.00000
    528       4.7053     -0.00000
    529       4.7193     -0.00000
    530       4.7337     -0.00000
    531       4.8108     -0.00000
    532       4.8298     -0.00000
    533       4.9270     -0.00000
    534       4.9487     -0.00000
    535       4.9703     -0.00000
    536       4.9956     -0.00000
    537       5.0081     -0.00000
    538       5.0395     -0.00000
    539       5.0479     -0.00000
    540       5.0700     -0.00000
    541       5.0980     -0.00000
    542       5.1185     -0.00000
    543       5.1308     -0.00000
    544       5.1498     -0.00000
    545       5.1700     -0.00000
    546       5.2058     -0.00000
    547       5.2311     -0.00000
    548       5.2665     -0.00000
    549       5.3120     -0.00000
    550       5.3332     -0.00000
    551       5.3699     -0.00000
    552       5.3788     -0.00000
    553       5.3985     -0.00000
    554       5.4031     -0.00000
    555       5.4137     -0.00000
    556       5.4316     -0.00000
    557       5.4563     -0.00000
    558       5.4711     -0.00000
    559       5.4889     -0.00000
    560       5.5074     -0.00000
    561       5.5331     -0.00000
    562       5.5398     -0.00000
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    564       5.5816     -0.00000
    565       5.6125     -0.00000
    566       5.6307     -0.00000
    567       5.6460     -0.00000
    568       5.6627     -0.00000
    569       5.6714     -0.00000
    570       5.6954     -0.00000
    571       5.7061     -0.00000
    572       5.7360     -0.00000
    573       5.7430     -0.00000
    574       5.7547     -0.00000
    575       5.7908     -0.00000
    576       5.7973     -0.00000
    577       5.8083     -0.00000
    578       5.8319     -0.00000
    579       5.8523     -0.00000
    580       5.8855     -0.00000
    581       5.9111     -0.00000
    582       5.9246     -0.00000
    583       5.9539     -0.00000
    584       6.0211     -0.00000
    585       6.0437     -0.00000
    586       6.0555     -0.00000
    587       6.0812     -0.00000
    588       6.1141     -0.00000
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    590       6.1470     -0.00000
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    593       6.2158     -0.00000
    594       6.2370     -0.00000
    595       6.2404     -0.00000
    596       6.2650     -0.00000
    597       6.2798     -0.00000
    598       6.3016     -0.00000
    599       6.3143     -0.00000
    600       6.3340     -0.00000
    601       6.3510     -0.00000
    602       6.3717     -0.00000
    603       6.3839     -0.00000
    604       6.3894     -0.00000
    605       6.4112     -0.00000
    606       6.4301     -0.00000
    607       6.4413     -0.00000
    608       6.5353     -0.00000
    609       6.5552     -0.00000
    610       6.5733     -0.00000
    611       6.5820     -0.00000
    612       6.6275     -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
-28.637  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.318   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.431   0.001  -0.000   9.213  -0.000
 -0.000   0.000   0.000   0.001 -28.319  -0.000  -0.000   9.142
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994  -0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000  -0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.001  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.020   0.000  -0.004   0.001  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.001   0.357   0.001  -0.004   0.000   4.019   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  458782.78245458764.96647************     1.07317    17.42805     8.13018
  Hartree491958.47993491914.24528************    27.80557    15.09615    17.36495
  E(xc)   -4794.05386 -4793.98176 -4799.56193    -0.21787     0.04028    -0.06532
  Local  ************************995686.74258   -37.72425   -35.36717   -27.30092
  n-local   -94.73306   -93.21246  -131.80147    -0.18522     2.49178    -0.39245
  augment  4736.18344  4735.76730  4719.53470    -0.20660    -0.35567     0.04093
  Kinetic 12688.89023 12683.09721 12678.04466    10.58665     1.91994     1.80750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -47.8114062    -49.1069260    -22.1453402      1.1314512      1.2533475     -0.4151389
  in kB      -34.0384540    -34.9607755    -15.7659689      0.8055160      0.8922978     -0.2955505
  external PRESSURE =     -28.2550662 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.544E-01 0.106E+00 0.577E+04   -.520E-01 -.669E-01 -.576E+04   0.188E-02 -.595E-02 -.635E+01   -.253E-01 -.641E-02 0.809E-02
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   -.382E+01 0.212E+02 -.248E+04   0.390E+01 -.215E+02 0.247E+04   -.162E+00 0.208E+00 0.676E+00   0.108E-01 -.229E-01 -.533E-01
   0.531E+01 -.978E+00 -.796E+03   -.523E+01 0.942E+00 0.796E+03   -.102E+00 0.829E-02 -.927E-03   -.177E-01 -.153E-02 0.777E-02
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   -.365E+01 -.108E+02 -.250E+04   0.385E+01 0.106E+02 0.250E+04   -.228E+00 0.127E+00 -.296E+00   0.239E-01 0.139E-01 -.461E-01
   0.162E+01 -.326E+01 -.787E+03   -.158E+01 0.326E+01 0.787E+03   -.602E-01 -.373E-01 0.762E-01   0.249E-01 -.579E-02 0.474E-02
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   -.490E+02 -.119E+02 -.415E+04   0.492E+02 0.126E+02 0.415E+04   -.193E+00 -.586E+00 -.126E+01   0.475E-01 -.223E-01 -.910E-01
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   -.270E-01 -.226E+00 0.577E+04   0.161E-01 0.180E+00 -.576E+04   -.110E-01 0.100E-01 -.632E+01   0.409E-01 -.228E-02 0.216E-02
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   0.130E+02 0.134E+02 -.250E+04   -.133E+02 -.135E+02 0.250E+04   0.462E+00 0.132E+00 0.533E+00   0.264E-01 0.930E-02 -.157E-01
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   0.229E-02 0.530E-01 0.577E+04   0.363E-01 -.753E-01 -.576E+04   -.736E-02 0.602E-02 -.631E+01   -.193E-01 -.264E-02 0.360E-02
   0.895E+02 -.125E+03 -.576E+04   -.884E+02 0.124E+03 0.575E+04   -.111E+01 0.168E+01 0.541E+01   0.228E-02 -.528E-01 -.211E-01
   0.130E+00 0.625E+00 0.259E+04   -.137E+00 -.662E+00 -.259E+04   0.443E-02 -.131E-01 -.523E+00   -.441E-02 -.164E-02 0.180E-01
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   -.933E-02 -.141E+00 0.577E+04   0.240E-01 0.184E+00 -.576E+04   -.323E-03 -.160E-01 -.630E+01   -.198E-01 0.585E-02 0.184E-02
   -.131E+03 0.129E+03 -.575E+04   0.129E+03 -.128E+03 0.575E+04   0.144E+01 -.176E+01 0.449E+01   -.808E-01 -.304E-02 -.226E-01
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   -.327E+01 0.102E+02 -.248E+04   0.355E+01 -.104E+02 0.248E+04   -.312E+00 0.190E+00 0.585E+00   -.367E-01 0.885E-02 -.168E-01
   0.666E+01 -.117E+02 -.798E+03   -.667E+01 0.116E+02 0.798E+03   0.861E-02 0.621E-01 0.134E+00   -.857E-02 0.121E-01 0.196E-01
   0.135E+01 -.130E+01 0.895E+03   -.129E+01 0.132E+01 -.895E+03   -.171E-01 -.336E-01 0.290E-01   -.171E-01 0.616E-02 0.297E-01
   0.534E+01 0.292E+02 -.423E+04   -.558E+01 -.298E+02 0.423E+04   0.246E+00 0.489E+00 -.110E+01   -.190E-01 0.731E-01 -.484E-01
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   0.786E+01 -.153E+02 -.427E+03   -.793E+01 0.159E+02 0.429E+03   0.461E-01 -.526E+00 -.196E+01   0.517E-03 0.267E-02 0.441E-02
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   0.442E+02 -.400E+02 -.383E+03   -.495E+02 0.441E+02 0.386E+03   0.501E+01 -.397E+01 -.354E+01   0.750E-03 0.194E-02 0.972E-03
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 -----------------------------------------------------------------------------------------------
   0.206E+01 0.436E+01 0.819E+01   -.144E-11 -.171E-12 -.909E-12   -.204E+01 -.433E+01 -.758E+01   -.195E-02 -.382E-02 -.559E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.021329      0.026070      1.641399
      2.32021      2.66398     17.83461        -0.041900     -0.050613     -0.068694
      0.79509      0.79509      9.97546        -0.027390      0.023623     -0.017916
      2.39955      2.39997     14.73678        -0.073663     -0.131354     -0.053370
      0.80677      0.79378     13.14913        -0.030998     -0.028625      0.049390
      2.38528      2.38528     11.56565         0.049205      0.015268      0.005683
      0.86342      0.75915     16.31325        -0.073712     -0.004989      0.057908
      2.38528      2.38528      8.38528        -0.001718     -0.004006     -1.643260
      0.79509      3.97546      6.79509         0.041417     -0.031396      1.638685
      2.29184      5.36865     17.93737        -0.133163     -0.060128     -0.027401
      0.79509      3.97546      9.97546         0.021031      0.027737     -0.089010
      2.39752      5.56479     14.74386        -0.049682     -0.028844      0.033115
      0.79267      3.98229     13.14418        -0.022021     -0.029802      0.054568
      2.38528      5.56565     11.56565         0.024750      0.020254     -0.016767
      0.73617      3.98352     16.30398         0.039993     -0.077620      0.023127
      2.38528      5.56565      8.38528        -0.000660     -0.012341     -1.629062
      0.79509      7.15583      6.79509        -0.032404     -0.014317      1.629920
      2.34761      8.61792     17.77201         0.072622      0.106450      0.038052
      0.79509      7.15583      9.97546        -0.002296     -0.015417      0.034179
      2.40459      8.71275     14.69496        -0.066761      0.060262      0.016132
      0.79775      7.15415     13.15169        -0.018916      0.011412      0.014231
      2.38528      8.74602     11.56565         0.049802     -0.053421     -0.280204
      0.80881      7.13983     16.35368         0.020642      0.056895      0.000953
      2.38528      8.74602      8.38528         0.004530     -0.001661     -1.652958
      3.97546      0.79509      6.79509         0.006746      0.030650      1.635635
      5.40299      2.21018     17.79319         0.052862      0.026082      0.107323
      3.97546      0.79509      9.97546         0.025474      0.004671      0.048139
      5.55686      2.40156     14.72141         0.021306     -0.061231      0.013619
      3.97553      0.79180     13.15258         0.025090     -0.033344      0.070298
      5.56565      2.38528     11.56565        -0.003276      0.014157     -0.144091
      3.94939      0.74567     16.35447        -0.123964     -0.052652      0.106598
      5.56565      2.38528      8.38528        -0.008496     -0.004344     -1.665055
      3.97546      3.97546      6.79509        -0.039616      0.006286      1.637400
      5.51457      5.56165     17.92898         0.281997      0.158421     -0.047970
      3.97546      3.97546      9.97546        -0.022979      0.019450     -0.091698
      5.57706      5.56694     14.74130         0.001412     -0.000520      0.106981
      3.98099      3.98055     13.14855        -0.000697     -0.040402      0.041350
      5.56565      5.56565     11.56565         0.066968     -0.000387     -0.121110
      3.99448      3.96872     16.34109         0.029529      0.053949      0.055774
      5.56565      5.56565      8.38528         0.005735      0.016369     -1.630311
      3.97546      7.15583      6.79509         0.018681     -0.038236      1.638065
      5.83357      8.87724     17.83782        -0.195646     -0.065853      0.009615
      3.97546      7.15583      9.97546         0.004169     -0.009406      0.023002
      5.56335      8.73190     14.75511         0.100380      0.054142      0.024148
      3.98184      7.15052     13.15695         0.015240      0.017008     -0.010356
      5.56565      8.74602     11.56565        -0.017155     -0.019000      0.014242
      3.98492      7.12399     16.41044         0.042372      0.078330     -0.046483
      5.56565      8.74602      8.38528         0.008275      0.003719     -1.618486
      7.15583      0.79509      6.79509         0.011669     -0.019210      1.648996
      8.95995      2.16186     17.82007        -0.024700      0.148289      0.039229
      7.15583      0.79509      9.97546        -0.007463     -0.052084     -0.108071
      8.75489      2.39500     14.72219        -0.034055     -0.048823     -0.076358
      7.15406      0.80052     13.14396        -0.008072      0.008115      0.162319
      8.74602      2.38528     11.56565         0.011019      0.007978     -0.121989
      7.14494      0.86535     16.28769         0.067635      0.004593      0.080007
      8.74602      2.38528      8.38528         0.009722      0.009580     -1.676757
      7.15583      3.97546      6.79509         0.000377     -0.021534      1.646357
      8.81726      5.60860     17.75127         0.028419      0.025212      0.129676
      7.15583      3.97546      9.97546        -0.006915      0.003560      0.148809
      8.72591      5.57135     14.71061         0.058404     -0.040341      0.030271
      7.15360      3.98118     13.15898        -0.036921     -0.000686      0.049753
      8.74602      5.56565     11.56565        -0.040344     -0.008624     -0.226922
      7.13211      3.99504     16.42416         0.008540      0.046598      0.000785
      8.74602      5.56565      8.38528         0.009535      0.015584     -1.632976
      7.15583      7.15583      6.79509        -0.005679      0.033185      1.640119
      8.59311      8.98661     17.83232         0.090498     -0.238633      0.023310
      7.15583      7.15583      9.97546        -0.010477      0.015330     -0.078653
      8.75340      8.74644     14.74121        -0.067952      0.038064     -0.047695
      7.15648      7.15667     13.14994        -0.010868      0.006120      0.066743
      8.74602      8.74602     11.56565         0.027638     -0.003469      0.028665
      7.17832      7.15228     16.36726        -0.012806     -0.035909      0.049807
      8.74602      8.74602      8.38528        -0.000319      0.006391     -1.630305
      2.29182      5.86062     19.63795        -0.029407      0.119390      0.067140
      5.78552      4.76589     20.51220         0.020961      0.163964     -0.139604
      4.69003      6.02342     20.39937        -0.288649      0.163446      0.210718
      5.37909      5.47650     19.89129         0.218430     -0.307384     -0.198703
 -----------------------------------------------------------------------------------
    total drift:                                0.019425      0.019169      0.053324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6657632441 eV

  energy  without entropy=     -906.7181640669  energy(sigma->0) =     -906.68323019
 
 d Force = 0.1639645E-02[ 0.191E-03, 0.309E-02]  d Energy = 0.1732824E-02-0.932E-04
 d Force = 0.2403085E+03[ 0.240E+03, 0.240E+03]  d Ewald  = 0.2403085E+03 0.334E-05


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




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




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




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



 eigenvalue-minimisations  : 47472
 total energy-change (2. order) : 0.3535356E-01  (-0.3288679E+00)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8102136 magnetization 

  free energy =  -0.906630405919E+03  energy without entropy=  -0.906682321011E+03


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




----------------------------------------- Iteration   29(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49260
 total energy-change (2. order) :-0.5182430E-01  (-0.5521898E-01)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8074636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.906682230221E+03  energy without entropy=  -0.906738803049E+03


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




----------------------------------------- Iteration   29(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64856
 total energy-change (2. order) :-0.2270777E-01  (-0.9530168E-02)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8077297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4421
  0.7719  0.1123

  free energy =  -0.906704937992E+03  energy without entropy=  -0.906741711050E+03


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




----------------------------------------- Iteration   29(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64016
 total energy-change (2. order) : 0.2472026E-01  (-0.5398047E-02)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8068358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.9005  0.9005  0.0880

  free energy =  -0.906680217729E+03  energy without entropy=  -0.906733778685E+03


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




----------------------------------------- Iteration   29(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59480
 total energy-change (2. order) : 0.1227768E-03  (-0.6792474E-03)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8140773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  1.6272  0.9864  0.0882  0.2504

  free energy =  -0.906680094952E+03  energy without entropy=  -0.906732381490E+03


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




----------------------------------------- Iteration   29(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56984
 total energy-change (2. order) : 0.6387317E-03  (-0.4262651E-03)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8118547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  1.7417  0.9687  0.4800  0.0884  0.2321

  free energy =  -0.906679456220E+03  energy without entropy=  -0.906731839261E+03


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




----------------------------------------- Iteration   29(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57480
 total energy-change (2. order) : 0.8762657E-04  (-0.1007025E-03)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8122330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  1.8729  0.9719  0.9719  0.0884  0.2369  0.3853

  free energy =  -0.906679368594E+03  energy without entropy=  -0.906731634525E+03


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




----------------------------------------- Iteration   29(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58000
 total energy-change (2. order) :-0.1385369E-04  (-0.3020081E-04)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8116335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.0241  1.1105  1.1105  0.0884  0.4740  0.2334  0.3074

  free energy =  -0.906679382447E+03  energy without entropy=  -0.906731740124E+03


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




----------------------------------------- Iteration   29(   9)  ---------------------------------------



 eigenvalue-minimisations  : 53312
 total energy-change (2. order) : 0.3412861E-04  (-0.1665036E-04)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8116256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2959  1.1919  1.1919  0.6851  0.0884  0.4233  0.2335  0.2674

  free energy =  -0.906679348319E+03  energy without entropy=  -0.906731750017E+03


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




----------------------------------------- Iteration   29(  10)  ---------------------------------------



 eigenvalue-minimisations  : 42416
 total energy-change (2. order) : 0.7189519E-06  (-0.4460220E-05)
 number of electron    1015.9998925 magnetization 
 augmentation part      306.8116256 magnetization 

  free energy =  -0.906679347600E+03  energy without entropy=  -0.906731726950E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1382       2 -68.1299       3 -68.2157       4 -68.2384       5 -68.2014
       6 -68.1820       7 -68.1089       8 -68.1009       9 -68.1457      10 -68.0113
      11 -68.2209      12 -68.2153      13 -68.1931      14 -68.1657      15 -68.0605
      16 -68.1070      17 -68.1399      18 -68.1389      19 -68.2156      20 -68.2129
      21 -68.1896      22 -68.1778      23 -68.0848      24 -68.0986      25 -68.1358
      26 -68.0799      27 -68.2125      28 -68.2292      29 -68.1891      30 -68.1811
      31 -68.1283      32 -68.1013      33 -68.1473      34 -68.2472      35 -68.2217
      36 -68.2075      37 -68.2016      38 -68.1693      39 -68.0612      40 -68.1058
      41 -68.1425      42 -68.1521      43 -68.2219      44 -68.2531      45 -68.1980
      46 -68.1784      47 -68.1095      48 -68.1060      49 -68.1478      50 -68.0718
      51 -68.2232      52 -68.2207      53 -68.2109      54 -68.1827      55 -68.0820
      56 -68.0996      57 -68.1352      58 -68.0803      59 -68.2058      60 -68.2170
      61 -68.1841      62 -68.1707      63 -68.1235      64 -68.1022      65 -68.1444
      66 -68.1395      67 -68.2239      68 -68.2372      69 -68.2097      70 -68.1804
      71 -68.1300      72 -68.1038      73 -31.5313      74 -35.9737      75 -35.7804
      76 -65.5684
 
 
 
 E-fermi :   3.8450     XC(G=0):  -8.0177     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2588      2.00000
      2     -70.2248      2.00000
      3     -70.2140      2.00000
      4     -70.2079      2.00000
      5     -70.2043      2.00000
      6     -70.2029      2.00000
      7     -70.1966      2.00000
      8     -70.1929      2.00000
      9     -70.1903      2.00000
     10     -70.1861      2.00000
     11     -70.1859      2.00000
     12     -70.1826      2.00000
     13     -70.1800      2.00000
     14     -70.1743      2.00000
     15     -70.1720      2.00000
     16     -70.1714      2.00000
     17     -70.1695      2.00000
     18     -70.1656      2.00000
     19     -70.1640      2.00000
     20     -70.1613      2.00000
     21     -70.1514      2.00000
     22     -70.1477      2.00000
     23     -70.1438      2.00000
     24     -70.1428      2.00000
     25     -70.1396      2.00000
     26     -70.1393      2.00000
     27     -70.1366      2.00000
     28     -70.1347      2.00000
     29     -70.1310      2.00000
     30     -70.1161      2.00000
     31     -70.1143      2.00000
     32     -70.1128      2.00000
     33     -70.1115      2.00000
     34     -70.1105      2.00000
     35     -70.1046      2.00000
     36     -70.1038      2.00000
     37     -70.1011      2.00000
     38     -70.0988      2.00000
     39     -70.0975      2.00000
     40     -70.0965      2.00000
     41     -70.0955      2.00000
     42     -70.0889      2.00000
     43     -70.0860      2.00000
     44     -70.0851      2.00000
     45     -70.0842      2.00000
     46     -70.0819      2.00000
     47     -70.0726      2.00000
     48     -70.0725      2.00000
     49     -70.0716      2.00000
     50     -70.0688      2.00000
     51     -70.0677      2.00000
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     54     -70.0561      2.00000
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     56     -70.0394      2.00000
     57     -70.0384      2.00000
     58     -70.0365      2.00000
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     60     -70.0315      2.00000
     61     -70.0296      2.00000
     62     -70.0290      2.00000
     63     -70.0281      2.00000
     64     -70.0260      2.00000
     65     -70.0195      2.00000
     66     -70.0122      2.00000
     67     -70.0001      2.00000
     68     -69.9975      2.00000
     69     -69.9844      2.00000
     70     -69.9792      2.00000
     71     -69.9667      2.00000
     72     -69.9364      2.00000
     73     -35.0319      2.00000
     74     -35.0228      2.00000
     75     -35.0038      2.00000
     76     -34.9940      2.00000
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    147     -34.4682      2.00000
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    180     -34.2802      2.00000
    181     -34.2787      2.00000
    182     -34.2735      2.00000
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    184     -34.2686      2.00000
    185     -34.2668      2.00000
    186     -34.2611      2.00000
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    188     -34.2440      2.00000
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    191     -34.2292      2.00000
    192     -34.2268      2.00000
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    195     -34.2019      2.00000
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    198     -34.1779      2.00000
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    200     -34.1626      2.00000
    201     -34.1591      2.00000
    202     -34.1582      2.00000
    203     -34.1549      2.00000
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    205     -34.1475      2.00000
    206     -34.1440      2.00000
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    209     -34.1260      2.00000
    210     -34.1249      2.00000
    211     -34.1145      2.00000
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    215     -34.0869      2.00000
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    219     -34.0727      2.00000
    220     -34.0671      2.00000
    221     -34.0649      2.00000
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    223     -34.0596      2.00000
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 k-point    17 :      -0.2000    0.0000    0.3333
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    484       3.2530      2.00023
    485       3.2734      2.00040
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    487       3.3483      2.00249
    488       3.3772      2.00460
    489       3.3981      2.00697
    490       3.4388      2.01445
    491       3.4621      2.02086
    492       3.4688      2.02302
    493       3.4770      2.02587
    494       3.4948      2.03273
    495       3.5079      2.03836
    496       3.5105      2.03949
    497       3.5114      2.03990
    498       3.5810      2.06845
    499       3.5886      2.06997
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    501       3.6270      2.06426
    502       3.6481      2.04689
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    505       3.6932      1.95771
    506       3.7239      1.84498
    507       3.7382      1.77649
    508       3.7915      1.43551
    509       3.8504      0.95449
    510       3.9028      0.53345
    511       3.9606      0.18067
    512       3.9772      0.10905
    513       4.0093      0.00935
    514       4.0382     -0.04242
    515       4.1445     -0.05554
    516       4.1753     -0.04142
    517       4.2438     -0.01630
    518       4.2784     -0.00900
    519       4.2891     -0.00737
    520       4.3426     -0.00245
    521       4.3971     -0.00067
    522       4.4349     -0.00025
    523       4.4987     -0.00004
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--------------------------------------------------------------------------------------------------------


 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
-28.637  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.318   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.430   0.001  -0.000   9.213  -0.000
 -0.000   0.000   0.000   0.001 -28.319  -0.000  -0.000   9.142
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.020   0.000  -0.004   0.001  -0.000  -1.874   0.000
 -0.031  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.669   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.019   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.202  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  458428.93318458406.15721************     1.88882    13.14055     6.51218
  Hartree491610.89916491565.89530************    28.15476    12.99297    16.09510
  E(xc)   -4793.89601 -4793.83573 -4799.41224    -0.21632     0.03490    -0.06807
  Local  ************************994980.17393   -38.65076   -29.31808   -24.29659
  n-local   -94.68287   -93.39758  -132.04215    -0.21080     2.46668    -0.46913
  augment  4736.32636  4735.83934  4719.52656    -0.21744    -0.34385     0.04597
  Kinetic 12688.41229 12682.68115 12676.85367    10.49413     2.06184     1.96515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -48.4077034    -49.7159204    -23.1029192      1.2423925      1.0350082     -0.2154033
  in kB      -34.4629768    -35.3943379    -16.4476998      0.8844985      0.7368551     -0.1533524
  external PRESSURE =     -28.7683382 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.589E-01 0.102E+00 0.576E+04   -.767E-01 -.647E-01 -.576E+04   0.179E-02 -.605E-02 -.635E+01   -.464E-02 -.452E-02 0.239E-02
   -.309E+02 0.209E+03 -.573E+04   0.304E+02 -.207E+03 0.573E+04   0.563E+00 -.199E+01 0.467E+01   0.334E-02 0.505E-01 0.102E-01
   0.810E+00 0.240E+00 0.259E+04   -.827E+00 -.225E+00 -.259E+04   -.903E-02 0.112E-01 -.524E+00   0.246E-03 -.140E-02 0.915E-02
   -.600E+01 0.189E+02 -.247E+04   0.611E+01 -.193E+02 0.247E+04   -.159E+00 0.224E+00 0.689E+00   -.790E-02 0.118E-01 0.194E-01
   0.576E+01 -.650E+00 -.795E+03   -.570E+01 0.609E+00 0.795E+03   -.962E-01 0.848E-02 -.138E-01   0.523E-02 0.317E-02 0.509E-02
   -.177E+01 0.199E+00 0.898E+03   0.179E+01 -.218E+00 -.898E+03   0.247E-01 0.271E-01 0.273E-01   -.220E-02 -.160E-02 0.324E-02
   -.687E+02 0.337E+02 -.418E+04   0.688E+02 -.339E+02 0.418E+04   -.233E+00 0.138E+00 -.102E+01   0.274E-01 0.199E-01 0.243E-03
   -.151E+00 0.238E+00 0.429E+04   0.134E+00 -.246E+00 -.429E+04   0.222E-02 0.160E-01 0.121E+01   0.134E-01 -.116E-01 0.172E-01
   0.137E+00 0.798E-01 0.576E+04   -.648E-01 -.120E+00 -.576E+04   -.119E-01 0.839E-02 -.632E+01   -.198E-01 0.110E-02 0.265E-02
   0.841E+01 -.124E+03 -.568E+04   -.957E+01 0.124E+03 0.568E+04   0.103E+01 0.650E-01 -.132E+00   0.134E-02 -.235E-01 0.576E-02
   0.107E+00 0.585E+00 0.259E+04   -.933E-01 -.560E+00 -.259E+04   0.104E-01 0.152E-02 -.520E+00   -.287E-02 0.471E-03 0.986E-02
   -.901E+01 -.168E+02 -.249E+04   0.912E+01 0.170E+02 0.248E+04   -.127E+00 -.202E+00 0.145E+00   -.834E-02 -.921E-02 0.329E-01
   -.546E+01 0.182E+01 -.783E+03   0.539E+01 -.179E+01 0.783E+03   0.555E-01 -.571E-01 -.319E-01   0.252E-02 -.159E-02 0.170E-01
   -.264E+01 -.181E+01 0.899E+03   0.263E+01 0.183E+01 -.899E+03   0.352E-01 -.374E-02 0.411E-01   -.949E-03 -.202E-03 0.162E-02
   0.606E+02 0.434E+01 -.411E+04   -.605E+02 -.412E+01 0.411E+04   -.186E-01 -.293E+00 -.119E+01   0.178E-01 0.190E-01 0.415E-01
   -.223E+00 -.215E+00 0.429E+04   0.210E+00 0.189E+00 -.429E+04   -.482E-03 0.235E-02 0.120E+01   0.140E-01 0.114E-01 0.181E-01
   0.332E-01 -.204E+00 0.576E+04   -.625E-01 0.185E+00 -.576E+04   0.798E-02 0.200E-02 -.634E+01   -.114E-01 0.342E-02 0.280E-02
   -.196E+02 -.710E+02 -.575E+04   0.197E+02 0.710E+02 0.574E+04   -.376E-01 0.137E+00 0.808E+01   0.709E-03 -.224E-01 0.637E-02
   0.278E+00 -.748E+00 0.259E+04   -.276E+00 0.741E+00 -.259E+04   -.322E-02 -.924E-02 -.504E+00   -.138E-02 0.109E-02 0.506E-02
   -.101E+02 0.188E+01 -.246E+04   0.102E+02 -.202E+01 0.246E+04   -.899E-01 0.174E+00 0.112E+01   -.687E-02 -.553E-02 0.948E-02
   0.455E+01 0.851E-01 -.797E+03   -.458E+01 -.606E-01 0.797E+03   0.125E-01 -.118E-01 -.950E-01   0.504E-02 -.167E-02 0.965E-02
   -.279E+01 0.146E+01 0.903E+03   0.282E+01 -.148E+01 -.903E+03   0.250E-01 -.391E-01 -.349E-01   -.690E-03 0.219E-02 0.732E-05
   0.149E+02 -.448E+02 -.423E+04   -.146E+02 0.447E+02 0.423E+04   -.249E+00 0.205E+00 -.103E+01   0.265E-01 -.409E-01 0.193E-01
   -.206E+00 -.601E-01 0.429E+04   0.185E+00 0.570E-01 -.429E+04   0.229E-02 0.116E-02 0.126E+01   0.234E-01 0.995E-04 0.702E-02
   -.711E-01 0.131E+00 0.576E+04   0.481E-01 -.770E-01 -.576E+04   0.661E-02 -.653E-02 -.635E+01   0.249E-01 -.165E-01 0.679E-03
   -.589E+02 -.464E+02 -.573E+04   0.583E+02 0.452E+02 0.572E+04   0.621E+00 0.115E+01 0.638E+01   -.285E-01 0.562E-01 0.109E-01
   -.905E+00 0.428E+00 0.259E+04   0.914E+00 -.422E+00 -.259E+04   0.125E-01 0.367E-02 -.487E+00   0.437E-02 -.410E-02 -.652E-02
   -.571E+01 -.371E+01 -.247E+04   0.576E+01 0.401E+01 0.247E+04   -.384E-01 -.355E+00 0.818E+00   -.117E-01 0.138E-01 0.822E-02
   -.806E+01 0.147E+01 -.802E+03   0.803E+01 -.150E+01 0.803E+03   0.736E-01 -.108E-01 -.465E-01   -.115E-01 0.191E-02 0.151E-03
   -.828E+00 0.145E+01 0.899E+03   0.844E+00 -.149E+01 -.899E+03   -.134E-01 0.501E-01 0.364E-01   0.464E-03 -.216E-02 -.890E-02
   0.651E+02 0.383E+02 -.426E+04   -.653E+02 -.386E+02 0.426E+04   0.149E+00 0.310E+00 -.843E+00   -.367E-01 0.185E-01 0.524E-02
   -.166E+00 0.277E+00 0.428E+04   0.149E+00 -.267E+00 -.429E+04   -.346E-02 -.514E-02 0.123E+01   0.116E-01 -.813E-02 -.786E-02
   -.121E+00 0.119E+00 0.576E+04   0.351E-01 -.110E+00 -.576E+04   0.186E-01 -.576E-02 -.631E+01   0.288E-01 0.177E-02 0.297E-02
   -.668E+02 -.165E+02 -.549E+04   0.671E+02 0.163E+02 0.549E+04   -.179E-01 0.422E+00 0.210E+01   -.183E-01 -.276E-01 0.314E-02
   -.478E+00 0.219E+00 0.259E+04   0.469E+00 -.199E+00 -.259E+04   -.190E-01 -.233E-02 -.521E+00   0.536E-02 0.122E-02 0.947E-03
   -.270E+01 -.103E+02 -.250E+04   0.293E+01 0.102E+02 0.250E+04   -.221E+00 0.131E+00 -.320E+00   -.751E-02 -.866E-02 0.215E-01
   0.943E+00 -.354E+01 -.788E+03   -.874E+00 0.353E+01 0.788E+03   -.621E-01 -.354E-01 0.745E-01   -.983E-02 0.129E-03 0.100E-01
   -.113E+01 -.232E+01 0.898E+03   0.121E+01 0.229E+01 -.898E+03   -.914E-02 0.277E-01 0.480E-01   0.102E-02 0.813E-03 -.969E-02
   -.498E+02 -.132E+02 -.415E+04   0.500E+02 0.138E+02 0.415E+04   -.183E+00 -.583E+00 -.126E+01   -.315E-01 0.180E-01 0.533E-01
   -.115E+00 -.220E+00 0.429E+04   0.102E+00 0.212E+00 -.429E+04   0.594E-03 0.975E-02 0.123E+01   0.178E-01 0.147E-01 -.123E-01
   -.457E-01 -.248E+00 0.576E+04   0.449E-01 0.187E+00 -.576E+04   -.113E-01 0.977E-02 -.632E+01   0.324E-01 0.147E-01 0.110E-02
   0.154E+03 0.569E+02 -.574E+04   -.153E+03 -.554E+02 0.573E+04   -.165E+01 -.156E+01 0.550E+01   -.419E-01 -.117E-01 0.420E-02
   -.819E+00 -.665E+00 0.259E+04   0.805E+00 0.663E+00 -.259E+04   0.105E-01 -.108E-01 -.497E+00   0.664E-02 0.299E-02 -.101E-01
   0.139E+02 0.137E+02 -.250E+04   -.142E+02 -.138E+02 0.250E+04   0.436E+00 0.124E+00 0.529E+00   -.149E-01 -.635E-02 -.100E-01
   -.107E+02 0.178E+01 -.806E+03   0.108E+02 -.175E+01 0.805E+03   -.109E-01 -.102E-01 0.557E-01   -.102E-01 -.214E-02 0.398E-02
   -.932E+00 0.210E+00 0.892E+03   0.933E+00 -.165E+00 -.892E+03   -.806E-02 -.618E-01 0.100E+00   -.378E-03 0.147E-02 -.137E-01
   -.125E+02 -.382E+02 -.429E+04   0.128E+02 0.376E+02 0.429E+04   -.230E+00 0.696E+00 -.120E+01   -.363E-01 -.405E-01 0.270E-01
   -.131E+00 -.409E-01 0.428E+04   0.126E+00 0.567E-01 -.429E+04   0.826E-02 -.551E-02 0.120E+01   0.522E-02 -.659E-02 -.207E-01
   0.987E-02 0.577E-01 0.576E+04   0.285E-01 -.751E-01 -.576E+04   -.670E-02 0.613E-02 -.632E+01   -.203E-01 -.826E-02 0.317E-03
   0.951E+02 -.121E+03 -.576E+04   -.941E+02 0.120E+03 0.575E+04   -.114E+01 0.164E+01 0.542E+01   0.285E-01 0.552E-01 0.253E-02
   0.201E+00 0.654E+00 0.259E+04   -.208E+00 -.689E+00 -.259E+04   0.361E-02 -.136E-01 -.516E+00   -.452E-02 -.286E-02 -.867E-02
   0.175E+02 -.751E+01 -.247E+04   -.176E+02 0.771E+01 0.247E+04   0.968E-01 -.248E+00 0.870E+00   0.187E-01 0.170E-01 0.103E-01
   0.241E+01 0.920E+01 -.791E+03   -.245E+01 -.916E+01 0.791E+03   0.270E-01 -.473E-01 0.303E-01   0.634E-02 0.436E-02 -.112E-01
   0.198E+01 0.212E+01 0.898E+03   -.199E+01 -.213E+01 -.898E+03   0.134E-01 0.111E-01 0.842E-02   0.193E-02 -.135E-02 -.191E-03
   0.196E+01 -.754E+02 -.408E+04   -.199E+01 0.757E+02 0.409E+04   0.729E-01 -.398E+00 -.113E+01   0.847E-02 0.457E-01 -.184E-01
   0.326E+00 0.307E+00 0.429E+04   -.280E+00 -.301E+00 -.429E+04   -.114E-01 0.278E-02 0.123E+01   -.250E-01 0.121E-02 0.405E-02
   -.143E-01 0.725E-01 0.576E+04   0.297E-01 -.120E+00 -.576E+04   -.537E-02 0.178E-01 -.637E+01   -.909E-02 0.850E-02 0.301E-03
   0.541E+02 0.274E+01 -.572E+04   -.535E+02 -.288E+01 0.572E+04   -.560E+00 0.228E+00 0.720E+01   0.255E-01 -.385E-01 0.838E-02
   0.376E+00 0.401E+00 0.259E+04   -.379E+00 -.399E+00 -.259E+04   -.831E-03 -.244E-02 -.510E+00   -.239E-02 0.277E-02 -.113E-01
   0.131E+02 -.302E+01 -.246E+04   -.134E+02 0.287E+01 0.246E+04   0.335E+00 0.142E+00 0.798E+00   0.139E-01 -.122E-01 0.270E-01
   0.256E+01 0.496E+01 -.809E+03   -.260E+01 -.496E+01 0.809E+03   0.350E-02 -.987E-02 -.109E-01   0.695E-02 0.228E-02 0.393E-02
   0.316E+01 -.171E+01 0.903E+03   -.316E+01 0.168E+01 -.903E+03   -.418E-01 0.214E-01 -.309E-02   0.297E-03 -.844E-03 -.237E-02
   -.226E+02 0.570E+02 -.435E+04   0.220E+02 -.564E+02 0.435E+04   0.585E+00 -.645E+00 -.105E+01   0.114E-01 0.260E-01 0.338E-01
   0.344E+00 -.158E+00 0.429E+04   -.309E+00 0.162E+00 -.429E+04   0.688E-02 0.679E-02 0.123E+01   -.318E-01 0.479E-02 -.313E-03
   -.236E-02 -.145E+00 0.576E+04   0.174E-01 0.195E+00 -.576E+04   0.425E-03 -.164E-01 -.630E+01   -.210E-01 -.262E-03 0.338E-03
   -.132E+03 0.124E+03 -.575E+04   0.130E+03 -.123E+03 0.574E+04   0.147E+01 -.172E+01 0.452E+01   0.421E-01 -.686E-02 -.561E-02
   0.627E+00 -.944E+00 0.259E+04   -.634E+00 0.940E+00 -.259E+04   0.319E-02 0.205E-01 -.507E+00   -.516E-02 0.281E-04 -.176E-01
   -.308E+01 0.112E+02 -.248E+04   0.331E+01 -.113E+02 0.248E+04   -.297E+00 0.172E+00 0.604E+00   0.216E-01 -.560E-02 -.122E-01
   0.702E+01 -.110E+02 -.798E+03   -.704E+01 0.110E+02 0.798E+03   0.102E-01 0.644E-01 0.126E+00   0.474E-02 -.624E-02 -.349E-02
   0.246E+01 -.160E+01 0.894E+03   -.243E+01 0.163E+01 -.894E+03   -.182E-01 -.288E-01 0.407E-01   0.119E-02 0.233E-02 -.465E-02
   0.504E+01 0.293E+02 -.422E+04   -.530E+01 -.297E+02 0.422E+04   0.248E+00 0.503E+00 -.113E+01   0.831E-02 -.683E-01 -.185E-02
   0.347E+00 -.125E+00 0.429E+04   -.307E+00 0.142E+00 -.429E+04   -.118E-01 -.516E-02 0.119E+01   -.286E-01 -.604E-02 0.109E-02
   0.760E+01 -.152E+02 -.427E+03   -.768E+01 0.159E+02 0.429E+03   0.489E-01 -.529E+00 -.196E+01   -.386E-04 -.228E-02 -.411E-02
   -.301E+02 0.490E+02 -.380E+03   0.330E+02 -.539E+02 0.384E+03   -.279E+01 0.495E+01 -.424E+01   -.131E-03 -.123E-02 -.107E-02
   0.443E+02 -.387E+02 -.382E+03   -.492E+02 0.423E+02 0.385E+03   0.489E+01 -.374E+01 -.340E+01   -.218E-02 -.933E-03 -.101E-02
   -.217E+02 -.178E+01 -.196E+04   0.265E+02 0.520E+01 0.194E+04   -.505E+01 -.336E+01 0.131E+02   -.723E-03 -.885E-02 -.155E-01
 -----------------------------------------------------------------------------------------------
   0.254E+01 0.430E+01 0.729E+01   0.133E-11 -.803E-12 0.125E-10   -.253E+01 -.429E+01 -.754E+01   0.226E-02 0.114E-01 0.282E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.020904      0.026335      1.642716
      2.31656      2.65824     17.83555        -0.012927     -0.022944     -0.042493
      0.79509      0.79509      9.97546        -0.026613      0.024326     -0.005380
      2.39834      2.39580     14.73572        -0.053164     -0.094885     -0.011786
      0.80609      0.79324     13.15165        -0.032367     -0.029435      0.010125
      2.38528      2.38528     11.56565         0.048204      0.007228      0.013851
      0.86228      0.75697     16.31735        -0.094759      0.003497      0.039973
      2.38528      2.38528      8.38528        -0.001875     -0.003874     -1.644547
      0.79509      3.97546      6.79509         0.040637     -0.030799      1.640475
      2.28771      5.37205     17.93715        -0.130278     -0.084957     -0.024390
      0.79509      3.97546      9.97546         0.020762      0.027108     -0.081448
      2.39600      5.56372     14.74225        -0.031707     -0.018135      0.074869
      0.79204      3.98161     13.14589        -0.017700     -0.028162      0.033470
      2.38528      5.56565     11.56565         0.022218      0.018745     -0.010192
      0.73823      3.98025     16.30698         0.008266     -0.052747     -0.035709
      2.38528      5.56565      8.38528        -0.000422     -0.012620     -1.630677
      0.79509      7.15583      6.79509        -0.032907     -0.014247      1.631394
      2.34698      8.62015     17.77616         0.080383      0.082901      0.013118
      0.79509      7.15583      9.97546        -0.002331     -0.016097      0.039862
      2.40377      8.71389     14.69519        -0.057434      0.032426      0.029367
      0.79688      7.15426     13.15267        -0.016943      0.010823      0.008842
      2.38528      8.74602     11.56565         0.047082     -0.052393     -0.269268
      0.80734      7.14122     16.35466         0.040755      0.038948     -0.001631
      2.38528      8.74602      8.38528         0.004436     -0.002121     -1.654055
      3.97546      0.79509      6.79509         0.008290      0.030549      1.636450
      5.40004      2.21234     17.79865         0.053117      0.001647      0.064839
      3.97546      0.79509      9.97546         0.025278      0.005316      0.057288
      5.55714      2.40050     14.72322         0.001879     -0.041931      0.050093
      3.97609      0.79113     13.15474         0.025411     -0.030979      0.052530
      5.56565      2.38528     11.56565         0.002141      0.008459     -0.123060
      3.94755      0.74360     16.35962        -0.088276     -0.018892      0.091650
      5.56565      2.38528      8.38528        -0.009125     -0.003290     -1.668540
      3.97546      3.97546      6.79509        -0.039172      0.005425      1.638639
      5.51821      5.56747     17.92823         0.257059      0.126923     -0.119246
      3.97546      3.97546      9.97546        -0.022945      0.018476     -0.083305
      5.57568      5.56656     14.74440         0.000439      0.002669      0.088726
      3.98099      3.97980     13.14962        -0.003025     -0.036924      0.042846
      5.56565      5.56565     11.56565         0.065919     -0.002864     -0.101476
      3.99187      3.96732     16.34455         0.046275      0.069952      0.036345
      5.56565      5.56565      8.38528         0.005445      0.016194     -1.633227
      3.97546      7.15583      6.79509         0.020212     -0.037512      1.639604
      5.83434      8.87779     17.84439        -0.179972     -0.057183     -0.030109
      3.97546      7.15583      9.97546         0.003010     -0.009287      0.026883
      5.56558      8.73277     14.75897         0.069595      0.034242      0.033854
      3.98202      7.15081     13.15745         0.011706      0.013632      0.003087
      5.56565      8.74602     11.56565        -0.007163     -0.015362      0.042061
      3.98297      7.12631     16.41145         0.044749      0.054721     -0.051709
      5.56565      8.74602      8.38528         0.008558      0.003451     -1.622640
      7.15583      0.79509      6.79509         0.011110     -0.019797      1.650500
      8.96721      2.16555     17.82602        -0.054574      0.111593      0.011868
      7.15583      0.79509      9.97546        -0.008158     -0.051868     -0.084955
      8.75453      2.39410     14.72279        -0.028840     -0.031299     -0.041743
      7.15392      0.80086     13.14985        -0.010218      0.002398      0.077243
      8.74602      2.38528     11.56565         0.001776      0.002873     -0.103093
      7.14700      0.86797     16.29435         0.050587     -0.021826      0.102557
      8.74602      2.38528      8.38528         0.009335      0.010041     -1.680159
      7.15583      3.97546      6.79509         0.000674     -0.021676      1.648249
      8.82469      5.60647     17.75634         0.025283      0.050459      0.109460
      7.15583      3.97546      9.97546        -0.005832      0.002740      0.158348
      8.72636      5.56981     14.71260         0.049577     -0.024355      0.039420
      7.15280      3.98108     13.16140        -0.031967     -0.003162      0.029523
      8.74602      5.56565     11.56565        -0.046690     -0.010638     -0.206452
      7.13167      3.99656     16.42756         0.013444      0.029836     -0.001375
      8.74602      5.56565      8.38528         0.009227      0.015396     -1.635721
      7.15583      7.15583      6.79509        -0.005780      0.033687      1.641426
      8.58932      8.97874     17.83731         0.081023     -0.195723      0.000569
      7.15583      7.15583      9.97546        -0.009599      0.016875     -0.067921
      8.75086      8.74717     14.74189        -0.046708      0.008502     -0.013796
      7.15566      7.15636     13.15256        -0.002914      0.007978      0.053120
      8.74602      8.74602     11.56565         0.014533     -0.001504      0.048852
      7.17827      7.15031     16.37240        -0.007043      0.001551      0.017426
      8.74602      8.74602      8.38528        -0.000526      0.005749     -1.633771
      2.28759      5.86672     19.63690        -0.025221      0.122997      0.075405
      5.78731      4.76886     20.50658         0.109052      0.042779     -0.039554
      4.68182      6.02091     20.39886         0.043952     -0.082849     -0.044875
      5.38941      5.47905     19.88652        -0.215325      0.052888      0.051379
 -----------------------------------------------------------------------------------
    total drift:                                0.016138      0.020033      0.032390


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6793475997 eV

  energy  without entropy=     -906.7317269495  energy(sigma->0) =     -906.69680738
 
 d Force = 0.1346330E-01[ 0.736E-02, 0.196E-01]  d Energy = 0.1358436E-01-0.121E-03
 d Force = 0.3528186E+03[ 0.353E+03, 0.353E+03]  d Ewald  = 0.3528188E+03-0.142E-03


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.013584  1 .order   -0.013463   -0.019571   -0.007355
  (g-gl).g = 0.499E-01      g.g   = 0.461E-01  gl.gl    = 0.107E+00
 g(Force)  = 0.461E-01   g(Stress)= 0.000E+00 ortho     = 0.120E-02
 gamma     =   0.46435
 trial     =   0.41973
 opt step  =   0.65113  (harmonic =   0.67247) maximal distance =0.01600603
 next E    =  -906.681395   (d E  =  -0.01563)


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




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



 eigenvalue-minimisations  : 47456
 total energy-change (2. order) : 0.1246704E-01  (-0.1000401E+00)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8097011 magnetization 

  free energy =  -0.906666881279E+03  energy without entropy=  -0.906718965756E+03


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




----------------------------------------- Iteration   30(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49340
 total energy-change (2. order) :-0.1594221E-01  (-0.1677986E-01)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8084945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.906682823493E+03  energy without entropy=  -0.906737868545E+03


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




----------------------------------------- Iteration   30(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64712
 total energy-change (2. order) :-0.6393231E-02  (-0.2759799E-02)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8085435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4421
  0.7754  0.1088

  free energy =  -0.906689216724E+03  energy without entropy=  -0.906733513313E+03


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




----------------------------------------- Iteration   30(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63936
 total energy-change (2. order) : 0.7226473E-02  (-0.1508345E-02)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8078414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.9207  0.9207  0.0885

  free energy =  -0.906681990251E+03  energy without entropy=  -0.906734968551E+03


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




----------------------------------------- Iteration   30(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59040
 total energy-change (2. order) : 0.4328904E-05  (-0.2028965E-03)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8118531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  1.6110  0.9865  0.0885  0.2511

  free energy =  -0.906681985923E+03  energy without entropy=  -0.906734320854E+03


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




----------------------------------------- Iteration   30(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57000
 total energy-change (2. order) : 0.2076669E-03  (-0.1334714E-03)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8106171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  1.7314  0.9726  0.4943  0.0887  0.2305

  free energy =  -0.906681778256E+03  energy without entropy=  -0.906734163553E+03


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




----------------------------------------- Iteration   30(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57240
 total energy-change (2. order) : 0.2855423E-04  (-0.3053847E-04)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8107120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  1.9025  1.0142  1.0142  0.0887  0.2356  0.4173

  free energy =  -0.906681749701E+03  energy without entropy=  -0.906734057586E+03


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




----------------------------------------- Iteration   30(   8)  ---------------------------------------



 eigenvalue-minimisations  : 44840
 total energy-change (2. order) :-0.1442502E-05  (-0.5744192E-05)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8107120 magnetization 

  free energy =  -0.906681751144E+03  energy without entropy=  -0.906734136998E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1390       2 -68.1312       3 -68.2156       4 -68.2381       5 -68.2010
       6 -68.1820       7 -68.1079       8 -68.1011       9 -68.1470      10 -68.0136
      11 -68.2209      12 -68.2155      13 -68.1931      14 -68.1656      15 -68.0594
      16 -68.1069      17 -68.1394      18 -68.1400      19 -68.2153      20 -68.2124
      21 -68.1898      22 -68.1778      23 -68.0851      24 -68.0987      25 -68.1362
      26 -68.0810      27 -68.2125      28 -68.2287      29 -68.1890      30 -68.1813
      31 -68.1281      32 -68.1012      33 -68.1468      34 -68.2463      35 -68.2214
      36 -68.2075      37 -68.2016      38 -68.1694      39 -68.0635      40 -68.1056
      41 -68.1416      42 -68.1514      43 -68.2216      44 -68.2530      45 -68.1982
      46 -68.1787      47 -68.1098      48 -68.1059      49 -68.1471      50 -68.0722
      51 -68.2232      52 -68.2203      53 -68.2107      54 -68.1829      55 -68.0829
      56 -68.0997      57 -68.1354      58 -68.0826      59 -68.2058      60 -68.2173
      61 -68.1840      62 -68.1708      63 -68.1235      64 -68.1022      65 -68.1431
      66 -68.1370      67 -68.2238      68 -68.2370      69 -68.2095      70 -68.1808
      71 -68.1286      72 -68.1037      73 -31.5367      74 -36.0013      75 -35.7198
      76 -65.5756
 
 
 
 E-fermi :   3.8450     XC(G=0):  -8.0192     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2586      2.00000
      2     -70.2246      2.00000
      3     -70.2138      2.00000
      4     -70.2076      2.00000
      5     -70.2042      2.00000
      6     -70.2026      2.00000
      7     -70.1962      2.00000
      8     -70.1928      2.00000
      9     -70.1901      2.00000
     10     -70.1860      2.00000
     11     -70.1856      2.00000
     12     -70.1823      2.00000
     13     -70.1798      2.00000
     14     -70.1742      2.00000
     15     -70.1719      2.00000
     16     -70.1712      2.00000
     17     -70.1694      2.00000
     18     -70.1655      2.00000
     19     -70.1639      2.00000
     20     -70.1608      2.00000
     21     -70.1511      2.00000
     22     -70.1474      2.00000
     23     -70.1436      2.00000
     24     -70.1427      2.00000
     25     -70.1395      2.00000
     26     -70.1392      2.00000
     27     -70.1364      2.00000
     28     -70.1344      2.00000
     29     -70.1306      2.00000
     30     -70.1162      2.00000
     31     -70.1144      2.00000
     32     -70.1130      2.00000
     33     -70.1116      2.00000
     34     -70.1106      2.00000
     35     -70.1047      2.00000
     36     -70.1037      2.00000
     37     -70.1010      2.00000
     38     -70.0987      2.00000
     39     -70.0980      2.00000
     40     -70.0963      2.00000
     41     -70.0956      2.00000
     42     -70.0886      2.00000
     43     -70.0860      2.00000
     44     -70.0847      2.00000
     45     -70.0837      2.00000
     46     -70.0819      2.00000
     47     -70.0726      2.00000
     48     -70.0724      2.00000
     49     -70.0713      2.00000
     50     -70.0687      2.00000
     51     -70.0678      2.00000
     52     -70.0626      2.00000
     53     -70.0617      2.00000
     54     -70.0552      2.00000
     55     -70.0433      2.00000
     56     -70.0394      2.00000
     57     -70.0383      2.00000
     58     -70.0364      2.00000
     59     -70.0354      2.00000
     60     -70.0314      2.00000
     61     -70.0303      2.00000
     62     -70.0290      2.00000
     63     -70.0279      2.00000
     64     -70.0261      2.00000
     65     -70.0201      2.00000
     66     -70.0128      2.00000
     67     -70.0000      2.00000
     68     -69.9982      2.00000
     69     -69.9851      2.00000
     70     -69.9804      2.00000
     71     -69.9675      2.00000
     72     -69.9381      2.00000
     73     -35.0303      2.00000
     74     -35.0212      2.00000
     75     -35.0022      2.00000
     76     -34.9934      2.00000
     77     -34.9619      2.00000
     78     -34.9617      2.00000
     79     -34.9549      2.00000
     80     -34.9483      2.00000
     81     -34.9452      2.00000
     82     -34.9417      2.00000
     83     -34.9401      2.00000
     84     -34.9380      2.00000
     85     -34.9117      2.00000
     86     -34.8994      2.00000
     87     -34.8944      2.00000
     88     -34.8868      2.00000
     89     -34.8661      2.00000
     90     -34.8497      2.00000
     91     -34.8395      2.00000
     92     -34.8321      2.00000
     93     -34.8273      2.00000
     94     -34.8207      2.00000
     95     -34.8188      2.00000
     96     -34.8157      2.00000
     97     -34.8122      2.00000
     98     -34.8080      2.00000
     99     -34.8024      2.00000
    100     -34.8004      2.00000
    101     -34.7988      2.00000
    102     -34.7972      2.00000
    103     -34.7959      2.00000
    104     -34.7942      2.00000
    105     -34.7900      2.00000
    106     -34.7805      2.00000
    107     -34.7756      2.00000
    108     -34.7677      2.00000
    109     -34.7595      2.00000
    110     -34.7567      2.00000
    111     -34.7528      2.00000
    112     -34.7473      2.00000
    113     -34.7291      2.00000
    114     -34.7170      2.00000
    115     -34.7128      2.00000
    116     -34.7085      2.00000
    117     -34.6958      2.00000
    118     -34.6872      2.00000
    119     -34.6805      2.00000
    120     -34.6770      2.00000
    121     -34.6726      2.00000
    122     -34.6704      2.00000
    123     -34.6682      2.00000
    124     -34.6624      2.00000
    125     -34.6547      2.00000
    126     -34.6530      2.00000
    127     -34.6521      2.00000
    128     -34.6397      2.00000
    129     -34.6110      2.00000
    130     -34.6042      2.00000
    131     -34.5937      2.00000
    132     -34.5862      2.00000
    133     -34.5757      2.00000
    134     -34.5711      2.00000
    135     -34.5642      2.00000
    136     -34.5563      2.00000
    137     -34.5555      2.00000
    138     -34.5489      2.00000
    139     -34.5367      2.00000
    140     -34.5112      2.00000
    141     -34.4813      2.00000
    142     -34.4803      2.00000
    143     -34.4769      2.00000
    144     -34.4758      2.00000
    145     -34.4714      2.00000
    146     -34.4692      2.00000
    147     -34.4679      2.00000
    148     -34.4664      2.00000
    149     -34.4625      2.00000
    150     -34.4612      2.00000
    151     -34.4599      2.00000
    152     -34.4583      2.00000
    153     -34.4570      2.00000
    154     -34.4502      2.00000
    155     -34.4455      2.00000
    156     -34.4428      2.00000
    157     -34.4404      2.00000
    158     -34.4307      2.00000
    159     -34.4289      2.00000
    160     -34.4251      2.00000
    161     -34.4228      2.00000
    162     -34.4132      2.00000
    163     -34.4098      2.00000
    164     -34.3971      2.00000
    165     -34.3927      2.00000
    166     -34.3901      2.00000
    167     -34.3844      2.00000
    168     -34.3584      2.00000
    169     -34.3475      2.00000
    170     -34.3389      2.00000
    171     -34.3226      2.00000
    172     -34.3223      2.00000
    173     -34.3189      2.00000
    174     -34.3178      2.00000
    175     -34.3081      2.00000
    176     -34.3051      2.00000
    177     -34.2925      2.00000
    178     -34.2862      2.00000
    179     -34.2854      2.00000
    180     -34.2799      2.00000
    181     -34.2782      2.00000
    182     -34.2732      2.00000
    183     -34.2708      2.00000
    184     -34.2681      2.00000
    185     -34.2666      2.00000
    186     -34.2602      2.00000
    187     -34.2485      2.00000
    188     -34.2438      2.00000
    189     -34.2372      2.00000
    190     -34.2338      2.00000
    191     -34.2292      2.00000
    192     -34.2267      2.00000
    193     -34.2212      2.00000
    194     -34.2071      2.00000
    195     -34.2024      2.00000
    196     -34.1983      2.00000
    197     -34.1960      2.00000
    198     -34.1779      2.00000
    199     -34.1663      2.00000
    200     -34.1624      2.00000
    201     -34.1588      2.00000
    202     -34.1580      2.00000
    203     -34.1546      2.00000
    204     -34.1527      2.00000
    205     -34.1474      2.00000
    206     -34.1439      2.00000
    207     -34.1346      2.00000
    208     -34.1288      2.00000
    209     -34.1259      2.00000
    210     -34.1250      2.00000
    211     -34.1142      2.00000
    212     -34.1124      2.00000
    213     -34.1046      2.00000
    214     -34.0940      2.00000
    215     -34.0868      2.00000
    216     -34.0862      2.00000
    217     -34.0849      2.00000
    218     -34.0829      2.00000
    219     -34.0728      2.00000
    220     -34.0668      2.00000
    221     -34.0650      2.00000
    222     -34.0632      2.00000
    223     -34.0597      2.00000
    224     -34.0525      2.00000
    225     -34.0502      2.00000
    226     -34.0490      2.00000
    227     -34.0428      2.00000
    228     -34.0383      2.00000
    229     -34.0371      2.00000
    230     -34.0347      2.00000
    231     -34.0343      2.00000
    232     -34.0281      2.00000
    233     -34.0209      2.00000
    234     -34.0169      2.00000
    235     -34.0126      2.00000
    236     -34.0034      2.00000
    237     -34.0025      2.00000
    238     -33.9979      2.00000
    239     -33.9971      2.00000
    240     -33.9958      2.00000
    241     -33.9938      2.00000
    242     -33.9933      2.00000
    243     -33.9931      2.00000
    244     -33.9925      2.00000
    245     -33.9924      2.00000
    246     -33.9871      2.00000
    247     -33.9547      2.00000
    248     -33.9543      2.00000
    249     -33.9494      2.00000
    250     -33.9479      2.00000
    251     -33.9473      2.00000
    252     -33.9467      2.00000
    253     -33.9464      2.00000
    254     -33.9463      2.00000
    255     -33.9378      2.00000
    256     -33.9341      2.00000
    257     -33.9272      2.00000
    258     -33.9223      2.00000
    259     -33.9128      2.00000
    260     -33.9044      2.00000
    261     -33.9035      2.00000
    262     -33.9010      2.00000
    263     -33.8978      2.00000
    264     -33.8915      2.00000
    265     -33.8889      2.00000
    266     -33.8832      2.00000
    267     -33.8804      2.00000
    268     -33.8716      2.00000
    269     -33.8692      2.00000
    270     -33.8664      2.00000
    271     -33.8587      2.00000
    272     -33.8450      2.00000
    273     -33.8434      2.00000
    274     -33.8390      2.00000
    275     -33.8338      2.00000
    276     -33.8320      2.00000
    277     -33.8316      2.00000
    278     -33.8304      2.00000
    279     -33.8212      2.00000
    280     -33.8189      2.00000
    281     -33.8054      2.00000
    282     -33.7893      2.00000
    283     -33.7852      2.00000
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 k-point    13 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
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      3     -70.2273      2.00000
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 k-point    38 :       0.4000   -0.4000    0.3333
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    599       6.3148     -0.00000
    600       6.3333     -0.00000
    601       6.3483     -0.00000
    602       6.3706     -0.00000
    603       6.3803     -0.00000
    604       6.3899     -0.00000
    605       6.4080     -0.00000
    606       6.4280     -0.00000
    607       6.4371     -0.00000
    608       6.5327     -0.00000
    609       6.5545     -0.00000
    610       6.5726     -0.00000
    611       6.5809     -0.00000
    612       6.6258     -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
-28.637  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.431   0.001  -0.000   9.213  -0.000
 -0.000   0.000   0.000   0.001 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.040   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.031   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021   0.000  -0.004   0.001  -0.000  -1.875   0.000
 -0.031  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.019   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  458233.89178458208.48907************     2.31896    10.79013     5.60526
  Hartree491414.92832491369.37807************    28.29838    11.89801    15.42532
  E(xc)   -4793.81027 -4793.75653 -4799.33062    -0.21534     0.03180    -0.06956
  Local  ************************994586.06585   -39.08380   -26.07436   -22.66323
  n-local   -94.65904   -93.51334  -132.17260    -0.22627     2.43510    -0.50473
  augment  4736.40615  4735.87770  4719.52169    -0.22378    -0.33673     0.04886
  Kinetic 12688.17923 12682.46864 12676.20559    10.43566     2.14526     2.05223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -48.7048884    -50.0249032    -23.6161722      1.3038058      0.8892063     -0.1058553
  in kB      -34.6745523    -35.6143126    -16.8131008      0.9282206      0.6330541     -0.0753617
  external PRESSURE =     -29.0339886 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E-01 0.155E+00 0.576E+04   -.902E-01 -.635E-01 -.576E+04   0.184E-02 -.598E-02 -.635E+01   -.272E-01 -.583E-01 0.213E-01
   -.337E+02 0.206E+03 -.573E+04   0.331E+02 -.204E+03 0.573E+04   0.580E+00 -.196E+01 0.465E+01   -.308E-01 -.643E-01 -.243E-01
   0.910E+00 0.247E+00 0.259E+04   -.917E+00 -.214E+00 -.259E+04   -.864E-02 0.107E-01 -.525E+00   -.103E-01 -.180E-01 0.467E-01
   -.721E+01 0.177E+02 -.247E+04   0.733E+01 -.180E+02 0.247E+04   -.157E+00 0.238E+00 0.699E+00   -.112E-02 -.167E-01 -.442E-01
   0.603E+01 -.459E+00 -.794E+03   -.596E+01 0.424E+00 0.794E+03   -.934E-01 0.105E-01 -.247E-01   -.548E-02 -.290E-02 0.375E-02
   -.186E+01 0.295E+00 0.898E+03   0.188E+01 -.317E+00 -.898E+03   0.226E-01 0.249E-01 0.286E-01   0.109E-01 0.418E-03 0.181E-01
   -.669E+02 0.345E+02 -.417E+04   0.670E+02 -.346E+02 0.418E+04   -.239E+00 0.138E+00 -.104E+01   -.207E-01 -.130E-01 -.528E-02
   -.197E+00 0.247E+00 0.428E+04   0.144E+00 -.255E+00 -.429E+04   0.150E-02 0.159E-01 0.121E+01   0.494E-01 -.119E-01 0.770E-01
   0.144E+00 0.422E-01 0.576E+04   -.761E-01 -.124E+00 -.576E+04   -.119E-01 0.832E-02 -.632E+01   -.160E-01 0.425E-01 0.229E-01
   0.520E+01 -.123E+03 -.567E+04   -.635E+01 0.123E+03 0.568E+04   0.105E+01 0.423E-01 -.120E+00   -.344E-01 0.342E-01 -.233E-01
   0.174E+00 0.573E+00 0.259E+04   -.157E+00 -.562E+00 -.259E+04   0.111E-01 0.251E-02 -.523E+00   -.773E-02 0.130E-01 0.574E-01
   -.995E+01 -.169E+02 -.248E+04   0.101E+02 0.171E+02 0.248E+04   -.126E+00 -.203E+00 0.159E+00   -.159E-02 0.450E-02 -.587E-01
   -.541E+01 0.159E+01 -.782E+03   0.534E+01 -.156E+01 0.783E+03   0.548E-01 -.590E-01 -.386E-01   -.433E-02 0.348E-02 -.583E-02
   -.269E+01 -.175E+01 0.898E+03   0.267E+01 0.176E+01 -.898E+03   0.324E-01 -.633E-02 0.396E-01   0.947E-02 0.968E-02 0.114E-01
   0.606E+02 0.351E+01 -.410E+04   -.605E+02 -.324E+01 0.410E+04   -.174E-01 -.286E+00 -.121E+01   -.246E-01 -.233E-01 -.384E-01
   -.265E+00 -.256E+00 0.428E+04   0.217E+00 0.184E+00 -.429E+04   -.977E-03 0.135E-02 0.120E+01   0.488E-01 0.573E-01 0.371E-01
   0.568E-01 -.219E+00 0.576E+04   -.747E-01 0.187E+00 -.576E+04   0.795E-02 0.204E-02 -.634E+01   -.229E-01 0.158E-01 0.154E-01
   -.198E+02 -.696E+02 -.575E+04   0.199E+02 0.695E+02 0.574E+04   -.393E-01 0.132E+00 0.808E+01   -.129E-01 0.330E-01 -.741E-02
   0.359E+00 -.751E+00 0.259E+04   -.350E+00 0.740E+00 -.259E+04   -.257E-02 -.976E-02 -.507E+00   -.914E-02 0.484E-02 0.240E-01
   -.107E+02 0.284E+01 -.246E+04   0.107E+02 -.300E+01 0.246E+04   -.898E-01 0.166E+00 0.113E+01   0.172E-03 0.759E-02 -.308E-01
   0.469E+01 0.188E+00 -.796E+03   -.472E+01 -.165E+00 0.796E+03   0.124E-01 -.114E-01 -.954E-01   -.577E-02 0.147E-03 -.117E-01
   -.286E+01 0.139E+01 0.903E+03   0.287E+01 -.140E+01 -.903E+03   0.241E-01 -.367E-01 -.329E-01   0.920E-02 -.929E-02 0.690E-02
   0.143E+02 -.449E+02 -.423E+04   -.139E+02 0.447E+02 0.423E+04   -.243E+00 0.199E+00 -.103E+01   -.349E-01 0.342E-01 -.297E-01
   -.237E+00 -.284E-01 0.428E+04   0.195E+00 0.704E-01 -.429E+04   0.200E-02 0.213E-02 0.125E+01   0.440E-01 -.454E-01 0.278E-01
   -.134E+00 0.165E+00 0.576E+04   0.659E-01 -.758E-01 -.576E+04   0.644E-02 -.639E-02 -.635E+01   0.705E-01 -.520E-01 0.158E-01
   -.596E+02 -.468E+02 -.572E+04   0.590E+02 0.456E+02 0.572E+04   0.622E+00 0.116E+01 0.640E+01   0.197E-01 -.371E-01 -.537E-02
   -.106E+01 0.430E+00 0.259E+04   0.105E+01 -.411E+00 -.258E+04   0.132E-01 0.275E-02 -.487E+00   0.247E-01 -.163E-01 0.231E-01
   -.518E+01 -.416E+01 -.247E+04   0.520E+01 0.449E+01 0.247E+04   -.465E-01 -.351E+00 0.825E+00   0.160E-01 -.113E-01 -.425E-01
   -.883E+01 0.160E+01 -.803E+03   0.877E+01 -.161E+01 0.803E+03   0.712E-01 -.117E-01 -.502E-01   0.117E-01 -.436E-03 -.379E-02
   -.118E+01 0.173E+01 0.898E+03   0.119E+01 -.177E+01 -.899E+03   -.124E-01 0.474E-01 0.433E-01   0.361E-02 0.101E-02 0.893E-02
   0.629E+02 0.375E+02 -.426E+04   -.631E+02 -.378E+02 0.426E+04   0.157E+00 0.313E+00 -.861E+00   0.902E-02 -.191E-01 -.213E-01
   -.219E+00 0.308E+00 0.428E+04   0.190E+00 -.289E+00 -.429E+04   -.343E-02 -.523E-02 0.123E+01   0.230E-01 -.163E-01 0.175E-01
   -.173E+00 0.825E-01 0.576E+04   0.500E-01 -.114E+00 -.576E+04   0.185E-01 -.561E-02 -.631E+01   0.652E-01 0.420E-01 0.165E-01
   -.642E+02 -.151E+02 -.549E+04   0.644E+02 0.148E+02 0.548E+04   -.420E-01 0.423E+00 0.210E+01   0.454E-01 0.348E-01 -.208E-01
   -.587E+00 0.218E+00 0.259E+04   0.561E+00 -.210E+00 -.259E+04   -.188E-01 -.164E-02 -.523E+00   0.228E-01 0.119E-01 0.305E-01
   -.221E+01 -.101E+02 -.250E+04   0.241E+01 0.997E+01 0.250E+04   -.219E+00 0.133E+00 -.330E+00   0.117E-01 0.510E-02 -.429E-01
   0.531E+00 -.369E+01 -.788E+03   -.483E+00 0.368E+01 0.788E+03   -.641E-01 -.356E-01 0.744E-01   0.117E-01 0.119E-02 -.142E-01
   -.134E+01 -.229E+01 0.898E+03   0.141E+01 0.225E+01 -.898E+03   -.920E-02 0.273E-01 0.507E-01   0.475E-02 0.790E-02 0.165E-02
   -.503E+02 -.138E+02 -.415E+04   0.505E+02 0.145E+02 0.415E+04   -.181E+00 -.580E+00 -.126E+01   0.209E-01 -.216E-01 -.717E-01
   -.152E+00 -.262E+00 0.428E+04   0.137E+00 0.211E+00 -.429E+04   0.113E-02 0.961E-02 0.123E+01   0.194E-01 0.574E-01 -.194E-01
   -.940E-01 -.246E+00 0.576E+04   0.608E-01 0.190E+00 -.576E+04   -.113E-01 0.969E-02 -.632E+01   0.656E-01 0.100E-01 0.991E-02
   0.155E+03 0.557E+02 -.573E+04   -.154E+03 -.542E+02 0.573E+04   -.167E+01 -.156E+01 0.549E+01   0.454E-01 0.107E-01 0.405E-02
   -.939E+00 -.673E+00 0.259E+04   0.908E+00 0.670E+00 -.258E+04   0.115E-01 -.106E-01 -.499E+00   0.224E-01 0.415E-02 -.486E-03
   0.143E+02 0.139E+02 -.250E+04   -.147E+02 -.140E+02 0.250E+04   0.420E+00 0.122E+00 0.527E+00   0.177E-01 0.574E-02 -.229E-01
   -.112E+02 0.183E+01 -.806E+03   0.112E+02 -.181E+01 0.805E+03   -.124E-01 -.952E-02 0.576E-01   0.105E-01 -.545E-03 -.192E-01
   -.142E+01 -.447E-01 0.892E+03   0.142E+01 0.981E-01 -.892E+03   -.602E-02 -.586E-01 0.108E+00   0.235E-02 -.828E-02 -.382E-02
   -.125E+02 -.371E+02 -.428E+04   0.127E+02 0.364E+02 0.428E+04   -.226E+00 0.689E+00 -.119E+01   0.229E-01 0.362E-01 -.518E-01
   -.200E+00 -.293E-01 0.428E+04   0.173E+00 0.797E-01 -.429E+04   0.749E-02 -.497E-02 0.120E+01   0.281E-01 -.412E-01 -.324E-01
   0.368E-01 0.108E+00 0.576E+04   0.241E-01 -.750E-01 -.576E+04   -.639E-02 0.626E-02 -.632E+01   -.434E-01 -.585E-01 0.131E-01
   0.983E+02 -.119E+03 -.575E+04   -.972E+02 0.117E+03 0.575E+04   -.117E+01 0.161E+01 0.542E+01   0.455E-02 -.277E-01 0.121E-02
   0.250E+00 0.684E+00 0.258E+04   -.247E+00 -.704E+00 -.258E+04   0.307E-02 -.139E-01 -.513E+00   -.146E-01 -.173E-01 0.647E-02
   0.181E+02 -.806E+01 -.247E+04   -.182E+02 0.830E+01 0.247E+04   0.103E+00 -.243E+00 0.883E+00   -.158E-01 -.148E-01 -.309E-01
   0.295E+01 0.927E+01 -.792E+03   -.298E+01 -.921E+01 0.792E+03   0.269E-01 -.488E-01 0.824E-02   -.592E-02 -.297E-02 0.149E-01
   0.250E+01 0.231E+01 0.898E+03   -.250E+01 -.232E+01 -.898E+03   0.135E-01 0.892E-02 0.151E-01   -.136E-01 0.114E-03 0.136E-01
   0.230E+01 -.763E+02 -.409E+04   -.234E+01 0.767E+02 0.409E+04   0.684E-01 -.398E+00 -.113E+01   0.115E-01 -.261E-01 -.112E-01
   0.425E+00 0.349E+00 0.428E+04   -.332E+00 -.320E+00 -.429E+04   -.108E-01 0.277E-02 0.123E+01   -.723E-01 -.210E-01 0.596E-01
   0.306E-01 0.489E-01 0.576E+04   0.261E-01 -.126E+00 -.576E+04   -.560E-02 0.178E-01 -.637E+01   -.493E-01 0.379E-01 0.153E-01
   0.558E+02 0.301E+01 -.572E+04   -.552E+02 -.320E+01 0.571E+04   -.585E+00 0.227E+00 0.718E+01   0.194E-02 0.221E-01 -.679E-02
   0.408E+00 0.427E+00 0.259E+04   -.397E+00 -.434E+00 -.258E+04   -.137E-02 -.125E-02 -.511E+00   -.153E-01 0.110E-01 0.219E-01
   0.135E+02 -.318E+01 -.246E+04   -.138E+02 0.301E+01 0.246E+04   0.334E+00 0.145E+00 0.802E+00   -.103E-01 0.533E-02 -.407E-01
   0.285E+01 0.464E+01 -.809E+03   -.288E+01 -.463E+01 0.809E+03   0.882E-02 -.829E-02 -.159E-01   -.864E-02 -.130E-02 -.619E-02
   0.354E+01 -.170E+01 0.902E+03   -.354E+01 0.165E+01 -.903E+03   -.424E-01 0.201E-01 0.116E-02   -.125E-01 0.954E-02 0.659E-02
   -.223E+02 0.582E+02 -.435E+04   0.217E+02 -.576E+02 0.435E+04   0.588E+00 -.653E+00 -.104E+01   0.198E-02 -.163E-01 -.486E-01
   0.423E+00 -.216E+00 0.428E+04   -.352E+00 0.161E+00 -.429E+04   0.728E-02 0.604E-02 0.123E+01   -.682E-01 0.628E-01 0.230E-01
   0.226E-01 -.171E+00 0.576E+04   0.138E-01 0.201E+00 -.576E+04   0.788E-03 -.166E-01 -.630E+01   -.428E-01 0.206E-01 0.757E-02
   -.132E+03 0.122E+03 -.575E+04   0.131E+03 -.120E+03 0.574E+04   0.149E+01 -.169E+01 0.454E+01   -.278E-01 -.129E-01 0.119E-02
   0.655E+00 -.100E+01 0.259E+04   -.653E+00 0.992E+00 -.258E+04   0.182E-02 0.200E-01 -.507E+00   -.136E-01 0.633E-02 -.137E-01
   -.292E+01 0.117E+02 -.248E+04   0.319E+01 -.119E+02 0.248E+04   -.286E+00 0.160E+00 0.618E+00   -.175E-01 0.662E-02 -.129E-01
   0.724E+01 -.106E+02 -.799E+03   -.724E+01 0.106E+02 0.799E+03   0.119E-01 0.652E-01 0.121E+00   -.646E-02 0.512E-02 -.756E-02
   0.309E+01 -.176E+01 0.894E+03   -.306E+01 0.180E+01 -.894E+03   -.194E-01 -.251E-01 0.473E-01   -.106E-01 -.928E-02 0.267E-02
   0.488E+01 0.291E+02 -.422E+04   -.514E+01 -.296E+02 0.422E+04   0.250E+00 0.506E+00 -.115E+01   0.400E-02 0.458E-01 -.142E-01
   0.448E+00 -.109E+00 0.428E+04   -.364E+00 0.162E+00 -.429E+04   -.110E-01 -.424E-02 0.119E+01   -.722E-01 -.418E-01 0.458E-02
   0.746E+01 -.152E+02 -.427E+03   -.754E+01 0.159E+02 0.429E+03   0.505E-01 -.531E+00 -.196E+01   -.120E-02 0.214E-02 0.347E-02
   -.299E+02 0.492E+02 -.380E+03   0.329E+02 -.542E+02 0.384E+03   -.278E+01 0.499E+01 -.428E+01   0.140E-02 -.117E-02 0.193E-02
   0.443E+02 -.380E+02 -.382E+03   -.489E+02 0.414E+02 0.385E+03   0.482E+01 -.362E+01 -.332E+01   0.426E-03 0.169E-02 0.247E-02
   -.215E+02 -.219E+01 -.196E+04   0.263E+02 0.595E+01 0.195E+04   -.523E+01 -.352E+01 0.131E+02   0.127E-01 0.209E-02 0.960E-02
 -----------------------------------------------------------------------------------------------
   0.279E+01 0.431E+01 0.774E+01   0.000E+00 0.298E-12 -.409E-11   -.279E+01 -.427E+01 -.756E+01   0.139E-01 -.103E-01 -.138E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.020160      0.027200      1.643390
      2.31455      2.65507     17.83607         0.004051     -0.006494     -0.028302
      0.79509      0.79509      9.97546        -0.026082      0.024629      0.001478
      2.39767      2.39350     14.73514        -0.042136     -0.073176      0.008875
      0.80572      0.79294     13.15303        -0.033163     -0.027475     -0.011221
      2.38528      2.38528     11.56565         0.047700      0.002927      0.017665
      0.86166      0.75577     16.31961        -0.103719      0.006781      0.029796
      2.38528      2.38528      8.38528        -0.002717     -0.004078     -1.646452
      0.79509      3.97546      6.79509         0.039626     -0.031116      1.641496
      2.28543      5.37393     17.93703        -0.131544     -0.097086     -0.025115
      0.79509      3.97546      9.97546         0.020593      0.026759     -0.077361
      2.39517      5.56313     14.74136        -0.021406     -0.012140      0.097812
      0.79169      3.98124     13.14684        -0.015198     -0.028596      0.022958
      2.38528      5.56565     11.56565         0.020940      0.017947     -0.007059
      0.73937      3.97846     16.30863        -0.008094     -0.036894     -0.065815
      2.38528      5.56565      8.38528        -0.001023     -0.013552     -1.631176
      0.79509      7.15583      6.79509        -0.033061     -0.014497      1.631962
      2.34663      8.62138     17.77844         0.088330      0.071910      0.000480
      0.79509      7.15583      9.97546        -0.002273     -0.016605      0.043115
      2.40333      8.71452     14.69531        -0.053619      0.017833      0.035443
      0.79640      7.15432     13.15321        -0.015622      0.010917      0.005599
      2.38528      8.74602     11.56565         0.045697     -0.052080     -0.263804
      0.80653      7.14198     16.35520         0.050404      0.027575     -0.002267
      2.38528      8.74602      8.38528         0.004169     -0.001605     -1.654777
      3.97546      0.79509      6.79509         0.008564      0.030479      1.636983
      5.39841      2.21353     17.80165         0.049624     -0.009509      0.044996
      3.97546      0.79509      9.97546         0.025155      0.005540      0.062407
      5.55730      2.39991     14.72422        -0.007578     -0.031921      0.067014
      3.97640      0.79076     13.15592         0.025117     -0.029107      0.043181
      5.56565      2.38528     11.56565         0.004820      0.005564     -0.112335
      3.94654      0.74246     16.36246        -0.071591     -0.000805      0.082345
      5.56565      2.38528      8.38528        -0.009725     -0.002741     -1.670192
      3.97546      3.97546      6.79509        -0.039150      0.004313      1.639112
      5.52022      5.57068     17.92782         0.246986      0.111540     -0.161634
      3.97546      3.97546      9.97546        -0.022883      0.017962     -0.078786
      5.57492      5.56635     14.74610        -0.000836      0.003930      0.079569
      3.98100      3.97939     13.15020        -0.004809     -0.035779      0.044930
      5.56565      5.56565     11.56565         0.065269     -0.004193     -0.091319
      3.99043      3.96654     16.34645         0.052928      0.078744      0.027640
      5.56565      5.56565      8.38528         0.005370      0.015472     -1.633542
      3.97546      7.15583      6.79509         0.020943     -0.036728      1.640347
      5.83477      8.87809     17.84802        -0.172560     -0.053287     -0.052282
      3.97546      7.15583      9.97546         0.002372     -0.009321      0.029255
      5.56681      8.73324     14.76110         0.053265      0.025161      0.036875
      3.98212      7.15096     13.15772         0.009948      0.012009      0.009715
      5.56565      8.74602     11.56565        -0.002217     -0.013789      0.056358
      3.98189      7.12758     16.41201         0.044004      0.039617     -0.051089
      5.56565      8.74602      8.38528         0.008108      0.003768     -1.623860
      7.15583      0.79509      6.79509         0.010898     -0.019662      1.651253
      8.97122      2.16758     17.82930        -0.067872      0.095227      0.000137
      7.15583      0.79509      9.97546        -0.008607     -0.051833     -0.072583
      8.75433      2.39360     14.72313        -0.026699     -0.022983     -0.023463
      7.15384      0.80105     13.15310        -0.010807      0.000246      0.033662
      8.74602      2.38528     11.56565        -0.002998      0.000236     -0.093595
      7.14814      0.86941     16.29802         0.039995     -0.032489      0.111272
      8.74602      2.38528      8.38528         0.010079      0.010735     -1.683099
      7.15583      3.97546      6.79509         0.001616     -0.022009      1.649348
      8.82878      5.60530     17.75914         0.023458      0.061809      0.099671
      7.15583      3.97546      9.97546        -0.005255      0.002309      0.163545
      8.72661      5.56896     14.71370         0.044893     -0.016503      0.046915
      7.15236      3.98103     13.16274        -0.027223     -0.003681      0.018906
      8.74602      5.56565     11.56565        -0.049986     -0.011801     -0.196039
      7.13143      3.99740     16.42943         0.015577      0.021029     -0.000567
      8.74602      5.56565      8.38528         0.009719      0.014136     -1.637289
      7.15583      7.15583      6.79509        -0.005834      0.033521      1.642044
      8.58724      8.97439     17.84007         0.077104     -0.176724     -0.010448
      7.15583      7.15583      9.97546        -0.009232      0.017540     -0.061884
      8.74945      8.74758     14.74227        -0.033962     -0.008443      0.005361
      7.15520      7.15619     13.15400         0.001240      0.009122      0.046333
      8.74602      8.74602     11.56565         0.007915     -0.000733      0.059126
      7.17825      7.14922     16.37524        -0.004411      0.017930     -0.000892
      8.74602      8.74602      8.38528         0.000179      0.005855     -1.634863
      2.28525      5.87008     19.63631        -0.022817      0.123876      0.077376
      5.78830      4.77051     20.50348         0.157355     -0.025867      0.017146
      4.67730      6.01953     20.39857         0.221068     -0.206583     -0.178065
      5.39510      5.48046     19.88389        -0.448209      0.239734      0.178287
 -----------------------------------------------------------------------------------
    total drift:                                0.014647      0.026480      0.044439


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6817511438 eV

  energy  without entropy=     -906.7341369984  energy(sigma->0) =     -906.69921310
 
 d Force = 0.2282093E-02[ 0.509E-03, 0.406E-02]  d Energy = 0.2403544E-02-0.121E-03
 d Force = 0.1943488E+03[ 0.194E+03, 0.194E+03]  d Ewald  = 0.1943488E+03-0.332E-04


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




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




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




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



 eigenvalue-minimisations  : 47632
 total energy-change (2. order) : 0.4741182E-01  (-0.3725451E+00)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8075249 magnetization 

  free energy =  -0.906634337882E+03  energy without entropy=  -0.906686284529E+03


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




----------------------------------------- Iteration   31(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49256
 total energy-change (2. order) :-0.6467928E-01  (-0.6905442E-01)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8060558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.906699017163E+03  energy without entropy=  -0.906755803591E+03


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




----------------------------------------- Iteration   31(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64320
 total energy-change (2. order) :-0.2768216E-01  (-0.1136025E-01)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8061236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4445
  0.7787  0.1102

  free energy =  -0.906726699318E+03  energy without entropy=  -0.906761825629E+03


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




----------------------------------------- Iteration   31(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63656
 total energy-change (2. order) : 0.2965865E-01  (-0.6328912E-02)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8046386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.8671  0.8671  0.0877

  free energy =  -0.906697040663E+03  energy without entropy=  -0.906750605527E+03


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




----------------------------------------- Iteration   31(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59208
 total energy-change (2. order) : 0.3482008E-03  (-0.7358858E-03)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8119461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  1.6148  0.9713  0.0880  0.2512

  free energy =  -0.906696692463E+03  energy without entropy=  -0.906749027780E+03


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




----------------------------------------- Iteration   31(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56768
 total energy-change (2. order) : 0.4861780E-03  (-0.4428799E-03)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8098788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  1.7446  0.9592  0.5053  0.0882  0.2337

  free energy =  -0.906696206285E+03  energy without entropy=  -0.906748595077E+03


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




----------------------------------------- Iteration   31(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57040
 total energy-change (2. order) : 0.1188963E-03  (-0.1220743E-03)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8103739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  1.8597  0.9524  0.9524  0.0882  0.2365  0.3831

  free energy =  -0.906696087388E+03  energy without entropy=  -0.906748340757E+03


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




----------------------------------------- Iteration   31(   8)  ---------------------------------------



 eigenvalue-minimisations  : 58200
 total energy-change (2. order) :-0.6267248E-05  (-0.3667281E-04)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8098602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  2.0075  1.0877  1.0877  0.0882  0.4826  0.2327  0.3073

  free energy =  -0.906696093656E+03  energy without entropy=  -0.906748456455E+03


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




----------------------------------------- Iteration   31(   9)  ---------------------------------------



 eigenvalue-minimisations  : 53856
 total energy-change (2. order) : 0.3835899E-04  (-0.1926459E-04)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8098459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.3322  1.1823  1.1823  0.6936  0.0882  0.4154  0.2334  0.2681

  free energy =  -0.906696055297E+03  energy without entropy=  -0.906748448212E+03


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




----------------------------------------- Iteration   31(  10)  ---------------------------------------



 eigenvalue-minimisations  : 44576
 total energy-change (2. order) : 0.2740970E-05  (-0.5840291E-05)
 number of electron    1015.9998895 magnetization 
 augmentation part      306.8098459 magnetization 

  free energy =  -0.906696052556E+03  energy without entropy=  -0.906748434307E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1394       2 -68.1306       3 -68.2164       4 -68.2391       5 -68.2011
       6 -68.1837       7 -68.1079       8 -68.1021       9 -68.1469      10 -68.0141
      11 -68.2217      12 -68.2188      13 -68.1948      14 -68.1682      15 -68.0589
      16 -68.1079      17 -68.1404      18 -68.1400      19 -68.2161      20 -68.2127
      21 -68.1927      22 -68.1795      23 -68.0882      24 -68.0998      25 -68.1372
      26 -68.0858      27 -68.2140      28 -68.2311      29 -68.1914      30 -68.1840
      31 -68.1289      32 -68.1025      33 -68.1478      34 -68.2392      35 -68.2220
      36 -68.2104      37 -68.2047      38 -68.1722      39 -68.0697      40 -68.1066
      41 -68.1431      42 -68.1561      43 -68.2223      44 -68.2555      45 -68.2014
      46 -68.1816      47 -68.1137      48 -68.1073      49 -68.1491      50 -68.0757
      51 -68.2249      52 -68.2204      53 -68.2125      54 -68.1847      55 -68.0868
      56 -68.1008      57 -68.1362      58 -68.0842      59 -68.2072      60 -68.2197
      61 -68.1870      62 -68.1734      63 -68.1230      64 -68.1034      65 -68.1451
      66 -68.1431      67 -68.2247      68 -68.2386      69 -68.2116      70 -68.1836
      71 -68.1262      72 -68.1050      73 -31.5312      74 -35.9466      75 -35.7836
      76 -65.5515
 
 
 
 E-fermi :   3.8435     XC(G=0):  -8.0184     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2602      2.00000
      2     -70.2261      2.00000
      3     -70.2155      2.00000
      4     -70.2093      2.00000
      5     -70.2058      2.00000
      6     -70.2037      2.00000
      7     -70.1942      2.00000
      8     -70.1919      2.00000
      9     -70.1914      2.00000
     10     -70.1873      2.00000
     11     -70.1870      2.00000
     12     -70.1836      2.00000
     13     -70.1811      2.00000
     14     -70.1759      2.00000
     15     -70.1736      2.00000
     16     -70.1724      2.00000
     17     -70.1708      2.00000
     18     -70.1668      2.00000
     19     -70.1654      2.00000
     20     -70.1619      2.00000
     21     -70.1524      2.00000
     22     -70.1492      2.00000
     23     -70.1454      2.00000
     24     -70.1446      2.00000
     25     -70.1413      2.00000
     26     -70.1409      2.00000
     27     -70.1388      2.00000
     28     -70.1367      2.00000
     29     -70.1332      2.00000
     30     -70.1183      2.00000
     31     -70.1166      2.00000
     32     -70.1145      2.00000
     33     -70.1138      2.00000
     34     -70.1128      2.00000
     35     -70.1067      2.00000
     36     -70.1050      2.00000
     37     -70.1033      2.00000
     38     -70.1008      2.00000
     39     -70.0997      2.00000
     40     -70.0983      2.00000
     41     -70.0972      2.00000
     42     -70.0900      2.00000
     43     -70.0870      2.00000
     44     -70.0860      2.00000
     45     -70.0837      2.00000
     46     -70.0830      2.00000
     47     -70.0737      2.00000
     48     -70.0734      2.00000
     49     -70.0725      2.00000
     50     -70.0698      2.00000
     51     -70.0688      2.00000
     52     -70.0648      2.00000
     53     -70.0618      2.00000
     54     -70.0584      2.00000
     55     -70.0456      2.00000
     56     -70.0405      2.00000
     57     -70.0395      2.00000
     58     -70.0376      2.00000
     59     -70.0367      2.00000
     60     -70.0326      2.00000
     61     -70.0321      2.00000
     62     -70.0301      2.00000
     63     -70.0291      2.00000
     64     -70.0272      2.00000
     65     -70.0241      2.00000
     66     -70.0159      2.00000
     67     -70.0012      2.00000
     68     -70.0004      2.00000
     69     -69.9877      2.00000
     70     -69.9843      2.00000
     71     -69.9693      2.00000
     72     -69.9387      2.00000
     73     -35.0294      2.00000
     74     -35.0200      2.00000
     75     -35.0012      2.00000
     76     -34.9936      2.00000
     77     -34.9630      2.00000
     78     -34.9623      2.00000
     79     -34.9553      2.00000
     80     -34.9488      2.00000
     81     -34.9457      2.00000
     82     -34.9425      2.00000
     83     -34.9405      2.00000
     84     -34.9386      2.00000
     85     -34.9122      2.00000
     86     -34.8992      2.00000
     87     -34.8949      2.00000
     88     -34.8874      2.00000
     89     -34.8662      2.00000
     90     -34.8499      2.00000
     91     -34.8404      2.00000
     92     -34.8323      2.00000
     93     -34.8282      2.00000
     94     -34.8216      2.00000
     95     -34.8196      2.00000
     96     -34.8172      2.00000
     97     -34.8128      2.00000
     98     -34.8092      2.00000
     99     -34.8034      2.00000
    100     -34.8009      2.00000
    101     -34.7994      2.00000
    102     -34.7977      2.00000
    103     -34.7964      2.00000
    104     -34.7950      2.00000
    105     -34.7912      2.00000
    106     -34.7815      2.00000
    107     -34.7762      2.00000
    108     -34.7689      2.00000
    109     -34.7605      2.00000
    110     -34.7578      2.00000
    111     -34.7536      2.00000
    112     -34.7482      2.00000
    113     -34.7297      2.00000
    114     -34.7172      2.00000
    115     -34.7138      2.00000
    116     -34.7098      2.00000
    117     -34.6966      2.00000
    118     -34.6880      2.00000
    119     -34.6814      2.00000
    120     -34.6776      2.00000
    121     -34.6734      2.00000
    122     -34.6713      2.00000
    123     -34.6691      2.00000
    124     -34.6633      2.00000
    125     -34.6554      2.00000
    126     -34.6537      2.00000
    127     -34.6534      2.00000
    128     -34.6406      2.00000
    129     -34.6111      2.00000
    130     -34.6051      2.00000
    131     -34.5943      2.00000
    132     -34.5871      2.00000
    133     -34.5768      2.00000
    134     -34.5715      2.00000
    135     -34.5655      2.00000
    136     -34.5576      2.00000
    137     -34.5566      2.00000
    138     -34.5499      2.00000
    139     -34.5377      2.00000
    140     -34.5113      2.00000
    141     -34.4820      2.00000
    142     -34.4805      2.00000
    143     -34.4782      2.00000
    144     -34.4768      2.00000
    145     -34.4728      2.00000
    146     -34.4707      2.00000
    147     -34.4690      2.00000
    148     -34.4674      2.00000
    149     -34.4637      2.00000
    150     -34.4621      2.00000
    151     -34.4612      2.00000
    152     -34.4596      2.00000
    153     -34.4584      2.00000
    154     -34.4518      2.00000
    155     -34.4475      2.00000
    156     -34.4442      2.00000
    157     -34.4415      2.00000
    158     -34.4321      2.00000
    159     -34.4306      2.00000
    160     -34.4260      2.00000
    161     -34.4237      2.00000
    162     -34.4147      2.00000
    163     -34.4110      2.00000
    164     -34.3982      2.00000
    165     -34.3940      2.00000
    166     -34.3916      2.00000
    167     -34.3857      2.00000
    168     -34.3591      2.00000
    169     -34.3492      2.00000
    170     -34.3402      2.00000
    171     -34.3238      2.00000
    172     -34.3234      2.00000
    173     -34.3200      2.00000
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 k-point    31 :      -0.4000    0.2000   -0.3333
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 k-point    33 :       0.4000   -0.2000   -0.3333
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    485       3.2705      2.00039
    486       3.3168      2.00125
    487       3.3507      2.00271
    488       3.3754      2.00458
    489       3.3985      2.00723
    490       3.4385      2.01472
    491       3.4602      2.02073
    492       3.4677      2.02316
    493       3.4742      2.02541
    494       3.4941      2.03306
    495       3.5069      2.03857
    496       3.5094      2.03968
    497       3.5102      2.04004
    498       3.5794      2.06842
    499       3.5875      2.07003
    500       3.6084      2.07013
    501       3.6274      2.06319
    502       3.6497      2.04324
    503       3.6689      2.01301
    504       3.6855      1.97502
    505       3.6911      1.95961
    506       3.7232      1.84179
    507       3.7369      1.77576
    508       3.7873      1.45570
    509       3.8452      0.98633
    510       3.9034      0.51745
    511       3.9595      0.17846
    512       3.9756      0.10967
    513       4.0055      0.01511
    514       4.0339     -0.03869
    515       4.1416     -0.05619
    516       4.1718     -0.04234
    517       4.2367     -0.01782
    518       4.2772     -0.00894
    519       4.2868     -0.00748
    520       4.3381     -0.00261
    521       4.3963     -0.00066
    522       4.4336     -0.00025
    523       4.5035     -0.00003
    524       4.5542     -0.00001
    525       4.5988     -0.00000
    526       4.6417     -0.00000
    527       4.6491     -0.00000
    528       4.7063     -0.00000
    529       4.7168     -0.00000
    530       4.7324     -0.00000
    531       4.8101     -0.00000
    532       4.8302     -0.00000
    533       4.9296     -0.00000
    534       4.9494     -0.00000
    535       4.9746     -0.00000
    536       4.9971     -0.00000
    537       5.0076     -0.00000
    538       5.0398     -0.00000
    539       5.0431     -0.00000
    540       5.0711     -0.00000
    541       5.0988     -0.00000
    542       5.1207     -0.00000
    543       5.1292     -0.00000
    544       5.1501     -0.00000
    545       5.1697     -0.00000
    546       5.2047     -0.00000
    547       5.2286     -0.00000
    548       5.2631     -0.00000
    549       5.3164     -0.00000
    550       5.3283     -0.00000
    551       5.3729     -0.00000
    552       5.3761     -0.00000
    553       5.3960     -0.00000
    554       5.4017     -0.00000
    555       5.4122     -0.00000
    556       5.4300     -0.00000
    557       5.4570     -0.00000
    558       5.4726     -0.00000
    559       5.4882     -0.00000
    560       5.5072     -0.00000
    561       5.5345     -0.00000
    562       5.5395     -0.00000
    563       5.5548     -0.00000
    564       5.5775     -0.00000
    565       5.6161     -0.00000
    566       5.6308     -0.00000
    567       5.6435     -0.00000
    568       5.6598     -0.00000
    569       5.6715     -0.00000
    570       5.6941     -0.00000
    571       5.7024     -0.00000
    572       5.7334     -0.00000
    573       5.7407     -0.00000
    574       5.7537     -0.00000
    575       5.7858     -0.00000
    576       5.7907     -0.00000
    577       5.8078     -0.00000
    578       5.8359     -0.00000
    579       5.8536     -0.00000
    580       5.8839     -0.00000
    581       5.9085     -0.00000
    582       5.9180     -0.00000
    583       5.9451     -0.00000
    584       6.0154     -0.00000
    585       6.0423     -0.00000
    586       6.0509     -0.00000
    587       6.0754     -0.00000
    588       6.1102     -0.00000
    589       6.1268     -0.00000
    590       6.1422     -0.00000
    591       6.1751     -0.00000
    592       6.1887     -0.00000
    593       6.2120     -0.00000
    594       6.2319     -0.00000
    595       6.2380     -0.00000
    596       6.2634     -0.00000
    597       6.2744     -0.00000
    598       6.3012     -0.00000
    599       6.3133     -0.00000
    600       6.3317     -0.00000
    601       6.3453     -0.00000
    602       6.3679     -0.00000
    603       6.3772     -0.00000
    604       6.3885     -0.00000
    605       6.4053     -0.00000
    606       6.4235     -0.00000
    607       6.4344     -0.00000
    608       6.5289     -0.00000
    609       6.5520     -0.00000
    610       6.5704     -0.00000
    611       6.5786     -0.00000
    612       6.6231     -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
-28.637  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.431   0.001  -0.000   9.214  -0.000
 -0.000   0.000   0.000   0.001 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.214  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.040   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.059   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.020   0.000  -0.004   0.001  -0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.020   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.002   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457894.34031457864.69178************     1.87341     8.58743     0.16694
  Hartree491077.18871491031.54593************    28.24298    10.30406    12.34649
  E(xc)   -4793.67866 -4793.63592 -4799.22004    -0.21576     0.03004    -0.07511
  Local  ************************993910.53435   -38.68419   -22.17562   -14.33555
  n-local   -94.71816   -93.77983  -132.65848    -0.21405     2.38974    -0.58179
  augment  4736.53342  4735.94470  4719.55975    -0.22252    -0.32478     0.05958
  Kinetic 12687.75014 12682.13717 12675.41503    10.47828     2.20979     2.15402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -48.9619962    -50.5322140    -24.8300513      1.2581529      1.0206638     -0.2654212
  in kB      -34.8575955    -35.9754832    -17.6772997      0.8957189      0.7266429     -0.1889618
  external PRESSURE =     -29.5034595 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.780E-01 0.106E+00 0.576E+04   -.992E-01 -.539E-01 -.575E+04   0.148E-02 -.627E-02 -.635E+01   0.856E-03 -.189E-01 0.700E-02
   -.385E+02 0.202E+03 -.573E+04   0.380E+02 -.200E+03 0.573E+04   0.586E+00 -.192E+01 0.464E+01   -.721E-03 0.551E-01 0.953E-02
   0.916E+00 0.151E+00 0.259E+04   -.933E+00 -.130E+00 -.258E+04   -.821E-02 0.926E-02 -.525E+00   0.402E-03 -.524E-02 0.191E-01
   -.104E+02 0.150E+02 -.247E+04   0.105E+02 -.153E+02 0.247E+04   -.151E+00 0.259E+00 0.715E+00   -.113E-01 0.729E-02 0.142E-01
   0.578E+01 -.396E+00 -.792E+03   -.572E+01 0.363E+00 0.792E+03   -.868E-01 0.129E-01 -.323E-01   0.173E-02 -.466E-03 0.399E-02
   -.239E+01 0.322E+00 0.898E+03   0.243E+01 -.343E+00 -.898E+03   0.191E-01 0.188E-01 0.318E-01   -.574E-02 -.492E-02 0.478E-02
   -.642E+02 0.353E+02 -.417E+04   0.643E+02 -.355E+02 0.418E+04   -.228E+00 0.145E+00 -.106E+01   0.285E-01 0.427E-02 -.356E-02
   -.224E+00 0.213E+00 0.428E+04   0.206E+00 -.222E+00 -.429E+04   0.141E-02 0.160E-01 0.121E+01   0.136E-01 -.993E-02 0.301E-01
   0.150E+00 0.647E-01 0.576E+04   -.812E-01 -.121E+00 -.575E+04   -.123E-01 0.825E-02 -.632E+01   -.173E-01 0.190E-01 0.601E-02
   -.229E+01 -.121E+03 -.567E+04   0.107E+01 0.121E+03 0.567E+04   0.111E+01 0.215E-01 -.739E-01   -.122E-01 -.310E-02 0.538E-02
   0.154E+00 0.476E+00 0.259E+04   -.142E+00 -.458E+00 -.259E+04   0.120E-01 0.520E-02 -.525E+00   -.385E-02 0.275E-02 0.149E-01
   -.122E+02 -.169E+02 -.248E+04   0.123E+02 0.171E+02 0.248E+04   -.124E+00 -.205E+00 0.165E+00   -.123E-01 -.188E-02 0.418E-01
   -.610E+01 0.548E+00 -.781E+03   0.604E+01 -.510E+00 0.781E+03   0.543E-01 -.552E-01 -.524E-01   -.303E-02 -.886E-03 0.181E-01
   -.301E+01 -.139E+01 0.897E+03   0.300E+01 0.142E+01 -.897E+03   0.270E-01 -.114E-01 0.402E-01   -.297E-02 0.276E-02 0.190E-02
   0.604E+02 0.221E+01 -.410E+04   -.605E+02 -.200E+01 0.410E+04   -.195E-01 -.271E+00 -.122E+01   0.565E-02 0.431E-01 0.449E-01
   -.276E+00 -.189E+00 0.428E+04   0.264E+00 0.150E+00 -.429E+04   -.317E-03 0.911E-03 0.120E+01   0.116E-01 0.256E-01 0.146E-01
   0.498E-01 -.191E+00 0.576E+04   -.834E-01 0.175E+00 -.575E+04   0.754E-02 0.227E-02 -.635E+01   -.680E-02 -.549E-04 0.455E-02
   -.190E+02 -.659E+02 -.575E+04   0.191E+02 0.659E+02 0.574E+04   -.485E-01 0.117E+00 0.807E+01   -.152E-03 -.390E-01 0.924E-02
   0.375E+00 -.586E+00 0.259E+04   -.373E+00 0.577E+00 -.259E+04   -.190E-02 -.107E-01 -.511E+00   -.178E-02 0.268E-02 0.180E-02
   -.121E+02 0.451E+01 -.245E+04   0.122E+02 -.466E+01 0.245E+04   -.820E-01 0.148E+00 0.113E+01   -.888E-02 -.918E-02 0.136E-01
   0.417E+01 0.118E+01 -.795E+03   -.418E+01 -.116E+01 0.795E+03   0.146E-01 -.175E-01 -.915E-01   -.107E-03 0.766E-03 0.140E-01
   -.330E+01 0.132E+01 0.903E+03   0.332E+01 -.134E+01 -.903E+03   0.222E-01 -.336E-01 -.294E-01   -.294E-02 0.296E-02 0.134E-02
   0.126E+02 -.446E+02 -.422E+04   -.123E+02 0.444E+02 0.422E+04   -.238E+00 0.190E+00 -.104E+01   0.224E-01 -.491E-01 0.362E-01
   -.272E+00 -.604E-01 0.428E+04   0.253E+00 0.712E-01 -.429E+04   0.170E-02 0.265E-02 0.125E+01   0.221E-01 -.158E-01 0.753E-02
   -.113E+00 0.130E+00 0.576E+04   0.968E-01 -.652E-01 -.575E+04   0.632E-02 -.630E-02 -.635E+01   0.206E-01 -.286E-01 0.390E-02
   -.600E+02 -.486E+02 -.572E+04   0.594E+02 0.473E+02 0.572E+04   0.624E+00 0.119E+01 0.643E+01   -.239E-01 0.541E-01 0.110E-01
   -.124E+01 0.320E+00 0.258E+04   0.125E+01 -.306E+00 -.258E+04   0.158E-01 0.952E-03 -.486E+00   0.206E-02 -.856E-02 0.805E-03
   -.377E+01 -.505E+01 -.247E+04   0.381E+01 0.538E+01 0.247E+04   -.591E-01 -.345E+00 0.825E+00   -.695E-02 0.119E-01 0.469E-02
   -.971E+01 0.142E+01 -.803E+03   0.968E+01 -.142E+01 0.803E+03   0.594E-01 -.773E-02 -.572E-01   -.114E-01 -.383E-02 0.117E-02
   -.142E+01 0.202E+01 0.898E+03   0.144E+01 -.206E+01 -.898E+03   -.113E-01 0.420E-01 0.569E-01   0.276E-02 -.450E-02 -.612E-02
   0.587E+02 0.344E+02 -.425E+04   -.589E+02 -.347E+02 0.426E+04   0.175E+00 0.315E+00 -.907E+00   -.402E-01 0.591E-03 0.185E-02
   -.232E+00 0.296E+00 0.428E+04   0.217E+00 -.286E+00 -.429E+04   -.281E-02 -.610E-02 0.123E+01   0.812E-02 -.488E-02 0.610E-02
   -.157E+00 0.107E+00 0.576E+04   0.744E-01 -.114E+00 -.575E+04   0.183E-01 -.533E-02 -.632E+01   0.259E-01 0.157E-01 0.560E-02
   -.580E+02 -.107E+02 -.548E+04   0.582E+02 0.104E+02 0.548E+04   -.711E-01 0.388E+00 0.213E+01   -.882E-02 -.119E-01 0.104E-01
   -.700E+00 0.168E+00 0.259E+04   0.691E+00 -.156E+00 -.258E+04   -.180E-01 -.721E-03 -.523E+00   0.432E-02 0.429E-02 0.427E-02
   -.929E+00 -.904E+01 -.250E+04   0.114E+01 0.891E+01 0.250E+04   -.209E+00 0.139E+00 -.356E+00   0.132E-02 -.166E-02 0.256E-01
   0.142E+00 -.444E+01 -.789E+03   -.757E-01 0.445E+01 0.789E+03   -.667E-01 -.292E-01 0.715E-01   -.887E-02 0.220E-02 0.101E-01
   -.138E+01 -.209E+01 0.896E+03   0.145E+01 0.205E+01 -.896E+03   -.873E-02 0.262E-01 0.575E-01   0.415E-02 0.495E-02 -.687E-02
   -.504E+02 -.139E+02 -.415E+04   0.507E+02 0.145E+02 0.415E+04   -.179E+00 -.577E+00 -.126E+01   -.309E-01 0.355E-01 0.516E-01
   -.172E+00 -.209E+00 0.428E+04   0.160E+00 0.190E+00 -.429E+04   0.157E-02 0.100E-01 0.123E+01   0.152E-01 0.255E-01 -.106E-01
   -.788E-01 -.237E+00 0.576E+04   0.879E-01 0.180E+00 -.575E+04   -.111E-01 0.927E-02 -.632E+01   0.249E-01 0.129E-01 0.311E-02
   0.154E+03 0.526E+02 -.573E+04   -.153E+03 -.510E+02 0.573E+04   -.165E+01 -.155E+01 0.550E+01   -.400E-01 -.297E-01 0.354E-02
   -.108E+01 -.542E+00 0.258E+04   0.106E+01 0.539E+00 -.258E+04   0.136E-01 -.106E-01 -.502E+00   0.564E-02 0.443E-02 -.128E-01
   0.161E+02 0.134E+02 -.250E+04   -.165E+02 -.135E+02 0.250E+04   0.384E+00 0.114E+00 0.523E+00   -.894E-02 -.116E-01 -.722E-02
   -.114E+02 0.261E+01 -.805E+03   0.115E+02 -.260E+01 0.805E+03   -.168E-01 -.132E-01 0.625E-01   -.743E-02 0.717E-03 0.745E-02
   -.212E+01 -.359E+00 0.891E+03   0.213E+01 0.400E+00 -.891E+03   -.122E-02 -.519E-01 0.121E+00   0.184E-02 -.264E-03 -.102E-01
   -.100E+02 -.336E+02 -.428E+04   0.103E+02 0.330E+02 0.428E+04   -.217E+00 0.666E+00 -.117E+01   -.407E-01 -.377E-01 0.380E-01
   -.218E+00 -.695E-01 0.428E+04   0.220E+00 0.975E-01 -.429E+04   0.724E-02 -.421E-02 0.120E+01   -.574E-04 -.206E-01 -.144E-01
   0.339E-01 0.602E-01 0.576E+04   0.232E-02 -.683E-01 -.575E+04   -.539E-02 0.612E-02 -.632E+01   -.215E-01 -.182E-01 0.413E-02
   0.103E+03 -.114E+03 -.575E+04   -.102E+03 0.113E+03 0.575E+04   -.119E+01 0.154E+01 0.544E+01   0.276E-01 0.614E-01 0.152E-02
   0.415E+00 0.655E+00 0.258E+04   -.425E+00 -.684E+00 -.258E+04   0.207E-02 -.145E-01 -.506E+00   -.238E-02 -.696E-02 0.382E-02
   0.193E+02 -.915E+01 -.247E+04   -.195E+02 0.935E+01 0.247E+04   0.110E+00 -.233E+00 0.906E+00   0.163E-01 0.188E-01 0.494E-02
   0.422E+01 0.891E+01 -.793E+03   -.427E+01 -.886E+01 0.793E+03   0.253E-01 -.540E-01 -.142E-01   0.999E-02 -.137E-03 -.860E-02
   0.350E+01 0.232E+01 0.898E+03   -.353E+01 -.232E+01 -.898E+03   0.114E-01 0.416E-02 0.233E-01   0.343E-02 -.402E-02 0.446E-02
   0.308E+01 -.783E+02 -.409E+04   -.313E+01 0.786E+02 0.409E+04   0.551E-01 -.400E+00 -.114E+01   0.875E-02 0.288E-01 -.252E-01
   0.465E+00 0.308E+00 0.428E+04   -.422E+00 -.304E+00 -.429E+04   -.115E-01 0.121E-02 0.123E+01   -.218E-01 0.557E-02 0.216E-01
   0.999E-02 0.650E-01 0.576E+04   0.681E-02 -.127E+00 -.575E+04   -.621E-02 0.177E-01 -.637E+01   -.864E-02 0.234E-01 0.314E-02
   0.580E+02 0.442E+01 -.572E+04   -.574E+02 -.453E+01 0.571E+04   -.613E+00 0.218E+00 0.715E+01   0.279E-01 -.276E-01 0.928E-02
   0.512E+00 0.406E+00 0.258E+04   -.512E+00 -.411E+00 -.258E+04   -.296E-02 0.856E-03 -.510E+00   -.349E-03 0.624E-02 -.432E-02
   0.145E+02 -.344E+01 -.246E+04   -.148E+02 0.330E+01 0.245E+04   0.322E+00 0.154E+00 0.800E+00   0.970E-02 -.731E-02 0.411E-01
   0.361E+01 0.367E+01 -.809E+03   -.366E+01 -.367E+01 0.809E+03   0.184E-01 -.648E-02 -.184E-01   0.109E-01 0.654E-02 0.911E-02
   0.422E+01 -.152E+01 0.901E+03   -.423E+01 0.148E+01 -.902E+03   -.426E-01 0.192E-01 0.105E-01   -.669E-03 0.209E-02 0.137E-02
   -.220E+02 0.613E+02 -.435E+04   0.214E+02 -.607E+02 0.435E+04   0.594E+00 -.673E+00 -.104E+01   0.241E-01 0.495E-01 0.313E-01
   0.451E+00 -.152E+00 0.428E+04   -.423E+00 0.143E+00 -.429E+04   0.722E-02 0.636E-02 0.123E+01   -.268E-01 0.172E-01 0.114E-03
   0.152E-01 -.139E+00 0.576E+04   -.466E-02 0.195E+00 -.575E+04   0.161E-02 -.165E-01 -.630E+01   -.181E-01 -.526E-02 0.281E-02
   -.132E+03 0.115E+03 -.575E+04   0.131E+03 -.114E+03 0.574E+04   0.149E+01 -.163E+01 0.459E+01   0.404E-01 -.320E-01 -.510E-02
   0.761E+00 -.954E+00 0.258E+04   -.765E+00 0.952E+00 -.258E+04   -.798E-04 0.203E-01 -.505E+00   -.379E-02 0.658E-03 -.148E-01
   -.321E+01 0.125E+02 -.248E+04   0.345E+01 -.126E+02 0.248E+04   -.268E+00 0.139E+00 0.643E+00   0.172E-01 -.131E-01 -.104E-01
   0.782E+01 -.904E+01 -.799E+03   -.784E+01 0.898E+01 0.799E+03   0.160E-01 0.634E-01 0.105E+00   0.708E-02 -.537E-02 0.498E-02
   0.439E+01 -.181E+01 0.894E+03   -.438E+01 0.182E+01 -.894E+03   -.216E-01 -.193E-01 0.568E-01   0.132E-02 0.216E-02 -.356E-03
   0.322E+01 0.287E+02 -.422E+04   -.346E+01 -.291E+02 0.422E+04   0.252E+00 0.521E+00 -.118E+01   0.169E-01 -.735E-01 0.562E-02
   0.503E+00 -.132E+00 0.428E+04   -.469E+00 0.163E+00 -.429E+04   -.114E-01 -.317E-02 0.119E+01   -.220E-01 -.228E-01 0.797E-02
   0.713E+01 -.152E+02 -.427E+03   -.720E+01 0.159E+02 0.429E+03   0.483E-01 -.535E+00 -.194E+01   -.435E-03 -.167E-02 -.539E-02
   -.300E+02 0.492E+02 -.380E+03   0.329E+02 -.541E+02 0.384E+03   -.279E+01 0.495E+01 -.418E+01   -.107E-02 0.150E-02 -.271E-02
   0.453E+02 -.375E+02 -.382E+03   -.503E+02 0.411E+02 0.386E+03   0.500E+01 -.365E+01 -.341E+01   -.671E-04 -.173E-02 -.346E-02
   -.208E+02 -.175E+01 -.196E+04   0.260E+02 0.547E+01 0.194E+04   -.528E+01 -.377E+01 0.130E+02   -.683E-02 0.282E-02 -.159E-01
 -----------------------------------------------------------------------------------------------
   0.265E+01 0.462E+01 0.711E+01   -.179E-11 -.497E-13 -.568E-11   -.265E+01 -.462E+01 -.758E+01   -.721E-02 0.239E-01 0.503E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.018940      0.026830      1.644428
      2.31138      2.64981     17.83628         0.033972      0.016019     -0.001974
      0.79509      0.79509      9.97546        -0.024703      0.025425      0.013319
      2.39564      2.38813     14.73440        -0.010419     -0.017395      0.049963
      0.80437      0.79185     13.15503        -0.027410     -0.021227     -0.042077
      2.38528      2.38528     11.56565         0.048564     -0.007521      0.030154
      0.85832      0.75399     16.32393        -0.104746      0.012117      0.016253
      2.38528      2.38528      8.38528        -0.002486     -0.003989     -1.646857
      0.79509      3.97546      6.79509         0.039133     -0.029086      1.643205
      2.27879      5.37479     17.93627        -0.119037     -0.083891      0.033177
      0.79509      3.97546      9.97546         0.020321      0.025702     -0.068591
      2.39333      5.56190     14.74212         0.006740      0.002910      0.100461
      0.79079      3.97999     13.14889        -0.005163     -0.018608     -0.007466
      2.38528      5.56565     11.56565         0.020031      0.015164      0.014902
      0.74103      3.97471     16.30982        -0.051412     -0.009752     -0.093587
      2.38528      5.56565      8.38528        -0.000783     -0.013077     -1.632571
      0.79509      7.15583      6.79509        -0.032873     -0.014626      1.633187
      2.34805      8.62499     17.78215         0.091577      0.037816     -0.027188
      0.79509      7.15583      9.97546        -0.001928     -0.017551      0.048198
      2.40140      8.71593     14.69631        -0.030531     -0.013998      0.036322
      0.79527      7.15466     13.15421        -0.005260     -0.000107     -0.000229
      2.38528      8.74602     11.56565         0.044706     -0.051976     -0.249201
      0.80635      7.14383     16.35603         0.051720      0.003765      0.009458
      2.38528      8.74602      8.38528         0.004766     -0.002601     -1.655941
      3.97546      0.79509      6.79509         0.010631      0.029985      1.637386
      5.39689      2.21525     17.80753         0.032634     -0.033773     -0.001329
      3.97546      0.79509      9.97546         0.024924      0.006280      0.072574
      5.55738      2.39825     14.72735        -0.024257     -0.008039      0.090272
      3.97746      0.78950     13.15882         0.013518     -0.016766      0.016903
      5.56565      2.38528     11.56565         0.008066     -0.000374     -0.086054
      3.94329      0.74059     16.36891        -0.021301      0.040507      0.048162
      5.56565      2.38528      8.38528        -0.009828     -0.001824     -1.672815
      3.97546      3.97546      6.79509        -0.038003      0.003130      1.640109
      5.52903      5.57838     17.92352         0.146785      0.072235     -0.042678
      3.97546      3.97546      9.97546        -0.022702      0.015948     -0.066864
      5.57368      5.56609     14.75065         0.005570      0.004863      0.019743
      3.98089      3.97792     13.15216        -0.009599     -0.022437      0.043286
      5.56565      5.56565     11.56565         0.062635     -0.006434     -0.062605
      3.98928      3.96707     16.35015         0.052537      0.063350      0.015122
      5.56565      5.56565      8.38528         0.004833      0.016133     -1.637030
      3.97546      7.15583      6.79509         0.022896     -0.035174      1.641820
      5.83158      8.87737     17.85271        -0.128327     -0.029667     -0.073097
      3.97546      7.15583      9.97546         0.001925     -0.008967      0.033975
      5.56999      8.73458     14.76537         0.004399      0.006920      0.035304
      3.98251      7.15149     13.15837        -0.000775     -0.000801      0.026778
      5.56565      8.74602     11.56565         0.008220     -0.011815      0.085435
      3.98113      7.13055     16.41176         0.036944      0.006569     -0.034976
      5.56565      8.74602      8.38528         0.008590      0.002897     -1.628936
      7.15583      0.79509      6.79509         0.009330     -0.020464      1.652504
      8.97618      2.17302     17.83461        -0.083653      0.050385     -0.017773
      7.15583      0.79509      9.97546        -0.009790     -0.050519     -0.049749
      8.75340      2.39228     14.72314        -0.025522     -0.007446      0.015739
      7.15347      0.80137     13.15912        -0.012078     -0.005638     -0.046895
      8.74602      2.38528     11.56565        -0.015446     -0.004093     -0.077062
      7.15088      0.87101     16.30646         0.014388     -0.056393      0.120872
      8.74602      2.38528      8.38528         0.009307      0.010765     -1.684776
      7.15583      3.97546      6.79509         0.001962     -0.021343      1.651003
      8.83593      5.60479     17.76591         0.047169      0.080086      0.047615
      7.15583      3.97546      9.97546        -0.003841      0.001828      0.172957
      8.72802      5.56721     14.71653         0.019454      0.007565      0.050195
      7.15104      3.98087     13.16532        -0.017312     -0.002314      0.003109
      8.74602      5.56565     11.56565        -0.057661     -0.014091     -0.167967
      7.13139      3.99924     16.43245         0.034693     -0.008754      0.002996
      8.74602      5.56565      8.38528         0.008521      0.014699     -1.640550
      7.15583      7.15583      6.79509        -0.005943      0.033895      1.643303
      8.58559      8.96339     17.84429         0.040073     -0.122916     -0.026228
      7.15583      7.15583      9.97546        -0.008019      0.018131     -0.049212
      8.74642      8.74804     14.74299        -0.002641     -0.035229      0.036815
      7.15450      7.15612     13.15737         0.008000      0.002209      0.016681
      8.74602      8.74602     11.56565        -0.008879     -0.001033      0.076873
      7.17810      7.14786     16.37980         0.020900      0.051390     -0.031526
      8.74602      8.74602      8.38528        -0.000256      0.004985     -1.637893
      2.28096      5.87830     19.63711        -0.025145      0.116334      0.045277
      5.79344      4.77258     20.49886         0.095198      0.085676     -0.059078
      4.67494      6.01265     20.39411        -0.003124     -0.036616     -0.010035
      5.39423      5.48812     19.88363        -0.145842     -0.044193      0.014973
 -----------------------------------------------------------------------------------
    total drift:                               -0.000033      0.021124      0.032004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6960525556 eV

  energy  without entropy=     -906.7484343073  energy(sigma->0) =     -906.71351314
 
 d Force = 0.1411267E-01[ 0.867E-02, 0.196E-01]  d Energy = 0.1430141E-01-0.189E-03
 d Force = 0.3425246E+03[ 0.342E+03, 0.343E+03]  d Ewald  = 0.3425246E+03-0.417E-04


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.014301  1 .order   -0.014113   -0.019556   -0.008670
  (g-gl).g = 0.370E-01      g.g   = 0.402E-01  gl.gl    = 0.461E-01
 g(Force)  = 0.402E-01   g(Stress)= 0.000E+00 ortho     = 0.220E-02
 gamma     =   0.80354
 trial     =   0.46601
 opt step  =   0.78199  (harmonic =   0.83714) maximal distance =0.01477404
 next E    =  -906.699051   (d E  =  -0.01730)


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




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



 eigenvalue-minimisations  : 47648
 total energy-change (2. order) : 0.2470415E-01  (-0.1713401E+00)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8079008 magnetization 

  free energy =  -0.906671351151E+03  energy without entropy=  -0.906723438252E+03


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




----------------------------------------- Iteration   32(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49288
 total energy-change (2. order) :-0.2994663E-01  (-0.3172185E-01)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8071990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.906701297777E+03  energy without entropy=  -0.906757022020E+03


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




----------------------------------------- Iteration   32(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64248
 total energy-change (2. order) :-0.1210635E-01  (-0.5071999E-02)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8071805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4434
  0.7790  0.1077

  free energy =  -0.906713404124E+03  energy without entropy=  -0.906754630223E+03


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




----------------------------------------- Iteration   32(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63768
 total energy-change (2. order) : 0.1327308E-01  (-0.2831260E-02)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8059108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.8801  0.8801  0.0881

  free energy =  -0.906700131045E+03  energy without entropy=  -0.906753309926E+03


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




----------------------------------------- Iteration   32(   5)  ---------------------------------------



 eigenvalue-minimisations  : 58992
 total energy-change (2. order) : 0.1341530E-03  (-0.3321485E-03)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8108747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  1.5966  0.9731  0.0883  0.2508

  free energy =  -0.906699996892E+03  energy without entropy=  -0.906752386812E+03


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




----------------------------------------- Iteration   32(   6)  ---------------------------------------



 eigenvalue-minimisations  : 56928
 total energy-change (2. order) : 0.2405823E-03  (-0.2057899E-03)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8094759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  1.7271  0.9645  0.5230  0.0885  0.2319

  free energy =  -0.906699756309E+03  energy without entropy=  -0.906752164949E+03


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




----------------------------------------- Iteration   32(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57432
 total energy-change (2. order) : 0.5256187E-04  (-0.5339233E-04)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8096563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  1.8764  0.9973  0.9973  0.0884  0.2351  0.4175

  free energy =  -0.906699703748E+03  energy without entropy=  -0.906752023208E+03


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




----------------------------------------- Iteration   32(   8)  ---------------------------------------



 eigenvalue-minimisations  : 51888
 total energy-change (2. order) : 0.2146233E-05  (-0.1022668E-04)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8094136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.1061  1.1413  1.1413  0.0884  0.5771  0.2336  0.3944

  free energy =  -0.906699701601E+03  energy without entropy=  -0.906752121794E+03


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




----------------------------------------- Iteration   32(   9)  ---------------------------------------



 eigenvalue-minimisations  : 44632
 total energy-change (2. order) :-0.8460484E-07  (-0.6273386E-05)
 number of electron    1015.9998885 magnetization 
 augmentation part      306.8094136 magnetization 

  free energy =  -0.906699701686E+03  energy without entropy=  -0.906752110321E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1382       2 -68.1312       3 -68.2169       4 -68.2398       5 -68.2014
       6 -68.1849       7 -68.1079       8 -68.1028       9 -68.1472      10 -68.0171
      11 -68.2223      12 -68.2207      13 -68.1960      14 -68.1697      15 -68.0589
      16 -68.1088      17 -68.1418      18 -68.1409      19 -68.2168      20 -68.2132
      21 -68.1944      22 -68.1807      23 -68.0904      24 -68.1006      25 -68.1374
      26 -68.0884      27 -68.2151      28 -68.2321      29 -68.1929      30 -68.1855
      31 -68.1290      32 -68.1034      33 -68.1487      34 -68.2362      35 -68.2225
      36 -68.2119      37 -68.2064      38 -68.1739      39 -68.0742      40 -68.1077
      41 -68.1457      42 -68.1583      43 -68.2231      44 -68.2569      45 -68.2032
      46 -68.1833      47 -68.1165      48 -68.1083      49 -68.1488      50 -68.0774
      51 -68.2259      52 -68.2208      53 -68.2135      54 -68.1859      55 -68.0891
      56 -68.1016      57 -68.1377      58 -68.0878      59 -68.2082      60 -68.2215
      61 -68.1885      62 -68.1748      63 -68.1228      64 -68.1045      65 -68.1477
      66 -68.1448      67 -68.2256      68 -68.2398      69 -68.2127      70 -68.1852
      71 -68.1242      72 -68.1058      73 -31.5287      74 -35.9089      75 -35.8295
      76 -65.5368
 
 
 
 E-fermi :   3.8425     XC(G=0):  -8.0182     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2612      2.00000
      2     -70.2270      2.00000
      3     -70.2165      2.00000
      4     -70.2105      2.00000
      5     -70.2069      2.00000
      6     -70.2046      2.00000
      7     -70.1951      2.00000
      8     -70.1924      2.00000
      9     -70.1907      2.00000
     10     -70.1881      2.00000
     11     -70.1875      2.00000
     12     -70.1845      2.00000
     13     -70.1820      2.00000
     14     -70.1770      2.00000
     15     -70.1748      2.00000
     16     -70.1733      2.00000
     17     -70.1717      2.00000
     18     -70.1677      2.00000
     19     -70.1664      2.00000
     20     -70.1625      2.00000
     21     -70.1533      2.00000
     22     -70.1503      2.00000
     23     -70.1467      2.00000
     24     -70.1457      2.00000
     25     -70.1426      2.00000
     26     -70.1419      2.00000
     27     -70.1401      2.00000
     28     -70.1380      2.00000
     29     -70.1344      2.00000
     30     -70.1196      2.00000
     31     -70.1179      2.00000
     32     -70.1157      2.00000
     33     -70.1151      2.00000
     34     -70.1141      2.00000
     35     -70.1080      2.00000
     36     -70.1060      2.00000
     37     -70.1047      2.00000
     38     -70.1021      2.00000
     39     -70.1010      2.00000
     40     -70.0994      2.00000
     41     -70.0982      2.00000
     42     -70.0907      2.00000
     43     -70.0881      2.00000
     44     -70.0870      2.00000
     45     -70.0842      2.00000
     46     -70.0837      2.00000
     47     -70.0746      2.00000
     48     -70.0744      2.00000
     49     -70.0733      2.00000
     50     -70.0710      2.00000
     51     -70.0693      2.00000
     52     -70.0662      2.00000
     53     -70.0618      2.00000
     54     -70.0597      2.00000
     55     -70.0471      2.00000
     56     -70.0412      2.00000
     57     -70.0405      2.00000
     58     -70.0386      2.00000
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 k-point    28 :      -0.2000    0.4000    0.3333
  band No.  band energies     occupation 
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     12     -70.1781      2.00000
     13     -70.1754      2.00000
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    360      -0.0380      2.00000
    361      -0.0179      2.00000
    362       0.0198      2.00000
    363       0.0291      2.00000
    364       0.0546      2.00000
    365       0.0636      2.00000
    366       0.0947      2.00000
    367       0.1277      2.00000
    368       0.1972      2.00000
    369       0.2796      2.00000
    370       0.3454      2.00000
    371       0.3885      2.00000
    372       0.4357      2.00000
    373       0.4448      2.00000
    374       0.4709      2.00000
    375       0.4907      2.00000
    376       0.5085      2.00000
    377       0.5342      2.00000
    378       0.5566      2.00000
    379       0.5649      2.00000
    380       0.5676      2.00000
    381       0.5763      2.00000
    382       0.5833      2.00000
    383       0.6015      2.00000
    384       0.6136      2.00000
    385       0.6230      2.00000
    386       0.6332      2.00000
    387       0.6513      2.00000
    388       0.7075      2.00000
    389       0.7409      2.00000
    390       0.7525      2.00000
    391       0.7757      2.00000
    392       0.8123      2.00000
    393       0.8393      2.00000
    394       0.8566      2.00000
    395       0.8754      2.00000
    396       0.8799      2.00000
    397       0.9127      2.00000
    398       0.9196      2.00000
    399       0.9336      2.00000
    400       0.9829      2.00000
    401       1.0032      2.00000
    402       1.0353      2.00000
    403       1.0649      2.00000
    404       1.0985      2.00000
    405       1.1319      2.00000
    406       1.1373      2.00000
    407       1.1640      2.00000
    408       1.2056      2.00000
    409       1.2242      2.00000
    410       1.2322      2.00000
    411       1.2548      2.00000
    412       1.3133      2.00000
    413       1.3200      2.00000
    414       1.3374      2.00000
    415       1.3530      2.00000
    416       1.3668      2.00000
    417       1.3769      2.00000
    418       1.3988      2.00000
    419       1.4038      2.00000
    420       1.4120      2.00000
    421       1.4323      2.00000
    422       1.4473      2.00000
    423       1.5080      2.00000
    424       1.5238      2.00000
    425       1.5325      2.00000
    426       1.5416      2.00000
    427       1.5463      2.00000
    428       1.5643      2.00000
    429       1.5785      2.00000
    430       1.5980      2.00000
    431       1.6219      2.00000
    432       1.6780      2.00000
    433       1.7109      2.00000
    434       1.7147      2.00000
    435       1.7659      2.00000
    436       1.7710      2.00000
    437       1.7754      2.00000
    438       1.7842      2.00000
    439       1.8060      2.00000
    440       1.8133      2.00000
    441       1.8222      2.00000
    442       1.8432      2.00000
    443       1.8739      2.00000
    444       1.9029      2.00000
    445       1.9268      2.00000
    446       1.9550      2.00000
    447       1.9614      2.00000
    448       1.9715      2.00000
    449       1.9858      2.00000
    450       2.0066      2.00000
    451       2.0749      2.00000
    452       2.0821      2.00000
    453       2.1018      2.00000
    454       2.1121      2.00000
    455       2.1345      2.00000
    456       2.1521      2.00000
    457       2.1649      2.00000
    458       2.1656      2.00000
    459       2.2050      2.00000
    460       2.2297      2.00000
    461       2.2563      2.00000
    462       2.2657      2.00000
    463       2.2878      2.00000
    464       2.3157      2.00000
    465       2.3180      2.00000
    466       2.3477      2.00000
    467       2.3849      2.00000
    468       2.4979      2.00000
    469       2.5178      2.00000
    470       2.5531      2.00000
    471       2.5947      2.00000
    472       2.6185      2.00000
    473       2.6307      2.00000
    474       2.6804      2.00000
    475       2.7156      2.00000
    476       2.8112      2.00000
    477       2.9006      2.00000
    478       2.9101      2.00000
    479       2.9644      2.00000
    480       3.0525      2.00000
    481       3.0959      2.00000
    482       3.1564      2.00001
    483       3.1871      2.00004
    484       3.2493      2.00023
    485       3.2688      2.00038
    486       3.3170      2.00129
    487       3.3514      2.00282
    488       3.3741      2.00456
    489       3.3986      2.00739
    490       3.4378      2.01481
    491       3.4588      2.02063
    492       3.4668      2.02321
    493       3.4725      2.02519
    494       3.4933      2.03320
    495       3.5060      2.03866
    496       3.5085      2.03976
    497       3.5092      2.04009
    498       3.5782      2.06839
    499       3.5866      2.07006
    500       3.6068      2.07022
    501       3.6271      2.06276
    502       3.6499      2.04161
    503       3.6676      2.01341
    504       3.6840      1.97610
    505       3.6899      1.95994
    506       3.7223      1.84067
    507       3.7363      1.77323
    508       3.7851      1.46442
    509       3.8424      1.00085
    510       3.9036      0.50864
    511       3.9588      0.17689
    512       3.9744      0.10985
    513       4.0028      0.01896
    514       4.0316     -0.03699
    515       4.1396     -0.05660
    516       4.1698     -0.04274
    517       4.2328     -0.01862
    518       4.2763     -0.00892
    519       4.2854     -0.00752
    520       4.3357     -0.00269
    521       4.3954     -0.00066
    522       4.4324     -0.00025
    523       4.5054     -0.00003
    524       4.5516     -0.00001
    525       4.5955     -0.00000
    526       4.6403     -0.00000
    527       4.6487     -0.00000
    528       4.7052     -0.00000
    529       4.7156     -0.00000
    530       4.7316     -0.00000
    531       4.8075     -0.00000
    532       4.8295     -0.00000
    533       4.9294     -0.00000
    534       4.9493     -0.00000
    535       4.9751     -0.00000
    536       4.9969     -0.00000
    537       5.0071     -0.00000
    538       5.0390     -0.00000
    539       5.0415     -0.00000
    540       5.0707     -0.00000
    541       5.0986     -0.00000
    542       5.1208     -0.00000
    543       5.1284     -0.00000
    544       5.1496     -0.00000
    545       5.1691     -0.00000
    546       5.2036     -0.00000
    547       5.2271     -0.00000
    548       5.2617     -0.00000
    549       5.3173     -0.00000
    550       5.3263     -0.00000
    551       5.3716     -0.00000
    552       5.3765     -0.00000
    553       5.3945     -0.00000
    554       5.4012     -0.00000
    555       5.4115     -0.00000
    556       5.4294     -0.00000
    557       5.4566     -0.00000
    558       5.4724     -0.00000
    559       5.4874     -0.00000
    560       5.5064     -0.00000
    561       5.5338     -0.00000
    562       5.5387     -0.00000
    563       5.5532     -0.00000
    564       5.5765     -0.00000
    565       5.6162     -0.00000
    566       5.6303     -0.00000
    567       5.6417     -0.00000
    568       5.6589     -0.00000
    569       5.6711     -0.00000
    570       5.6931     -0.00000
    571       5.7007     -0.00000
    572       5.7317     -0.00000
    573       5.7394     -0.00000
    574       5.7525     -0.00000
    575       5.7833     -0.00000
    576       5.7892     -0.00000
    577       5.8069     -0.00000
    578       5.8365     -0.00000
    579       5.8534     -0.00000
    580       5.8826     -0.00000
    581       5.9068     -0.00000
    582       5.9156     -0.00000
    583       5.9423     -0.00000
    584       6.0129     -0.00000
    585       6.0411     -0.00000
    586       6.0491     -0.00000
    587       6.0730     -0.00000
    588       6.1084     -0.00000
    589       6.1248     -0.00000
    590       6.1405     -0.00000
    591       6.1747     -0.00000
    592       6.1867     -0.00000
    593       6.2105     -0.00000
    594       6.2297     -0.00000
    595       6.2367     -0.00000
    596       6.2620     -0.00000
    597       6.2724     -0.00000
    598       6.3003     -0.00000
    599       6.3122     -0.00000
    600       6.3306     -0.00000
    601       6.3433     -0.00000
    602       6.3655     -0.00000
    603       6.3753     -0.00000
    604       6.3877     -0.00000
    605       6.4034     -0.00000
    606       6.4201     -0.00000
    607       6.4332     -0.00000
    608       6.5263     -0.00000
    609       6.5500     -0.00000
    610       6.5688     -0.00000
    611       6.5773     -0.00000
    612       6.6213     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.318   0.000   0.000   9.142  -0.000  -0.000
  0.063   0.007   0.000 -28.430   0.001  -0.000   9.213  -0.000
 -0.000   0.000   0.000   0.001 -28.319  -0.000  -0.000   9.142
 -0.000  -0.000   9.142  -0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020  -0.000   9.213  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002   0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002  -0.000  -0.159  -0.000   0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.015   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
  0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.015   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.204   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000  -0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021   0.000  -0.004   0.001  -0.000  -1.874   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004   0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.021   0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.002   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.874   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.874  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457664.16748457631.71529************     1.54404     7.10961    -3.51698
  Hartree490846.15622490800.38306************    28.14240     9.26677    10.29932
  E(xc)   -4793.59129 -4793.55606 -4799.14679    -0.21590     0.02873    -0.07885
  Local  ************************993450.13730   -38.31594   -19.60384    -8.74164
  n-local   -94.77662   -93.98410  -132.98885    -0.21207     2.34330    -0.62947
  augment  4736.61818  4735.98949  4719.58378    -0.22117    -0.31640     0.06751
  Kinetic 12687.49522 12681.95174 12674.90484    10.50615     2.25664     2.22759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.1079153    -50.8591021    -25.6095340      1.2274982      1.0848057     -0.3725145
  in kB      -34.9614799    -36.2082052    -18.2322382      0.8738949      0.7723075     -0.2652049
  external PRESSURE =     -29.8006411 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.879E-01 0.478E-01 0.576E+04   -.105E+00 -.473E-01 -.575E+04   0.134E-02 -.649E-02 -.635E+01   -.189E-02 0.325E-01 0.195E-02
   -.418E+02 0.199E+03 -.573E+04   0.413E+02 -.197E+03 0.572E+04   0.595E+00 -.189E+01 0.463E+01   -.777E-02 0.553E-02 0.765E-02
   0.928E+00 0.800E-01 0.258E+04   -.943E+00 -.719E-01 -.258E+04   -.766E-02 0.828E-02 -.525E+00   -.849E-03 0.984E-02 -.320E-01
   -.125E+02 0.132E+02 -.246E+04   0.127E+02 -.134E+02 0.246E+04   -.144E+00 0.276E+00 0.728E+00   -.613E-02 -.988E-03 0.892E-03
   0.562E+01 -.353E+00 -.791E+03   -.556E+01 0.320E+00 0.791E+03   -.819E-01 0.141E-01 -.397E-01   0.284E-02 0.234E-02 -.832E-02
   -.276E+01 0.338E+00 0.897E+03   0.280E+01 -.358E+00 -.897E+03   0.163E-01 0.138E-01 0.341E-01   -.533E-02 -.790E-02 -.130E-01
   -.623E+02 0.359E+02 -.417E+04   0.624E+02 -.361E+02 0.418E+04   -.225E+00 0.149E+00 -.107E+01   0.348E-01 0.491E-02 0.904E-02
   -.220E+00 0.252E+00 0.428E+04   0.248E+00 -.200E+00 -.429E+04   0.149E-02 0.165E-01 0.121E+01   -.317E-01 -.706E-01 -.247E-01
   0.148E+00 0.179E+00 0.576E+04   -.846E-01 -.119E+00 -.575E+04   -.127E-01 0.836E-02 -.632E+01   -.120E-01 -.945E-01 0.958E-02
   -.735E+01 -.121E+03 -.567E+04   0.611E+01 0.121E+03 0.567E+04   0.115E+01 0.585E-02 -.435E-01   -.269E-01 0.333E-02 0.347E-02
   0.142E+00 0.435E+00 0.259E+04   -.132E+00 -.388E+00 -.259E+04   0.127E-01 0.708E-02 -.527E+00   -.286E-02 -.294E-01 0.509E-02
   -.137E+02 -.168E+02 -.248E+04   0.138E+02 0.171E+02 0.248E+04   -.121E+00 -.205E+00 0.170E+00   -.817E-02 -.324E-02 0.126E-01
   -.657E+01 -.157E+00 -.781E+03   0.652E+01 0.199E+00 0.781E+03   0.548E-01 -.538E-01 -.627E-01   -.925E-03 -.208E-02 0.452E-02
   -.322E+01 -.115E+01 0.896E+03   0.323E+01 0.118E+01 -.896E+03   0.229E-01 -.151E-01 0.406E-01   -.545E-02 -.423E-02 0.937E-02
   0.604E+02 0.141E+01 -.409E+04   -.604E+02 -.116E+01 0.409E+04   -.196E-01 -.261E+00 -.123E+01   -.187E-02 0.181E-01 0.306E-01
   -.262E+00 -.109E+00 0.428E+04   0.296E+00 0.127E+00 -.429E+04   0.295E-03 0.892E-03 0.120E+01   -.343E-01 -.303E-01 0.621E-01
   0.544E-01 -.246E+00 0.576E+04   -.892E-01 0.166E+00 -.575E+04   0.727E-02 0.228E-02 -.635E+01   -.524E-02 0.620E-01 0.137E-01
   -.184E+02 -.635E+02 -.575E+04   0.186E+02 0.634E+02 0.574E+04   -.570E-01 0.102E+00 0.807E+01   0.842E-02 -.229E-02 0.138E-01
   0.391E+00 -.493E+00 0.258E+04   -.389E+00 0.467E+00 -.258E+04   -.133E-02 -.113E-01 -.515E+00   -.168E-02 0.194E-01 0.244E-01
   -.131E+02 0.562E+01 -.245E+04   0.132E+02 -.579E+01 0.245E+04   -.759E-01 0.136E+00 0.114E+01   -.280E-02 -.105E-02 0.774E-02
   0.381E+01 0.186E+01 -.794E+03   -.383E+01 -.184E+01 0.794E+03   0.167E-01 -.213E-01 -.892E-01   0.419E-03 -.600E-03 0.138E-02
   -.360E+01 0.127E+01 0.902E+03   0.363E+01 -.131E+01 -.903E+03   0.205E-01 -.306E-01 -.268E-01   -.506E-02 0.134E-01 -.672E-02
   0.115E+02 -.444E+02 -.422E+04   -.113E+02 0.442E+02 0.422E+04   -.230E+00 0.181E+00 -.105E+01   0.125E-01 -.251E-01 0.262E-01
   -.261E+00 -.179E+00 0.428E+04   0.292E+00 0.718E-01 -.429E+04   0.187E-02 0.224E-02 0.125E+01   -.272E-01 0.101E+00 0.138E-02
   -.877E-01 0.661E-01 0.576E+04   0.118E+00 -.580E-01 -.575E+04   0.627E-02 -.638E-02 -.635E+01   -.239E-01 0.274E-01 0.509E-02
   -.603E+02 -.497E+02 -.572E+04   0.598E+02 0.484E+02 0.571E+04   0.626E+00 0.120E+01 0.645E+01   -.194E-01 0.269E-01 0.184E-01
   -.137E+01 0.234E+00 0.258E+04   0.139E+01 -.235E+00 -.258E+04   0.173E-01 -.355E-03 -.485E+00   -.804E-02 0.867E-02 -.177E-01
   -.283E+01 -.565E+01 -.247E+04   0.287E+01 0.599E+01 0.247E+04   -.668E-01 -.342E+00 0.828E+00   -.442E-02 0.737E-02 -.982E-02
   -.103E+02 0.129E+01 -.803E+03   0.103E+02 -.130E+01 0.803E+03   0.504E-01 -.559E-02 -.623E-01   -.467E-02 0.218E-02 -.514E-02
   -.158E+01 0.222E+01 0.897E+03   0.160E+01 -.225E+01 -.897E+03   -.996E-02 0.372E-01 0.660E-01   0.899E-03 -.830E-02 -.957E-02
   0.558E+02 0.323E+02 -.425E+04   -.560E+02 -.325E+02 0.426E+04   0.187E+00 0.321E+00 -.939E+00   -.362E-01 -.641E-02 0.177E-01
   -.251E+00 0.359E+00 0.428E+04   0.235E+00 -.284E+00 -.428E+04   -.245E-02 -.608E-02 0.123E+01   0.757E-02 -.693E-01 -.500E-02
   -.124E+00 0.221E+00 0.576E+04   0.909E-01 -.115E+00 -.575E+04   0.184E-01 -.494E-02 -.632E+01   -.223E-01 -.978E-01 0.139E-01
   -.538E+02 -.764E+01 -.548E+04   0.540E+02 0.732E+01 0.548E+04   -.946E-01 0.362E+00 0.214E+01   0.182E-01 0.316E-02 0.455E-02
   -.776E+00 0.164E+00 0.258E+04   0.779E+00 -.119E+00 -.258E+04   -.176E-01 0.867E-04 -.524E+00   -.816E-02 -.301E-01 0.244E-01
   -.618E-01 -.832E+01 -.250E+04   0.273E+00 0.818E+01 0.250E+04   -.202E+00 0.144E+00 -.372E+00   0.144E-02 -.378E-02 0.115E-01
   -.139E+00 -.495E+01 -.790E+03   0.198E+00 0.496E+01 0.790E+03   -.680E-01 -.237E-01 0.691E-01   -.323E-02 -.262E-02 0.127E-02
   -.141E+01 -.194E+01 0.895E+03   0.148E+01 0.191E+01 -.895E+03   -.810E-02 0.254E-01 0.618E-01   0.181E-02 -.482E-02 0.146E-01
   -.505E+02 -.139E+02 -.415E+04   0.508E+02 0.145E+02 0.415E+04   -.177E+00 -.574E+00 -.125E+01   -.107E-01 0.116E-01 0.201E-01
   -.183E+00 -.137E+00 0.428E+04   0.175E+00 0.175E+00 -.428E+04   0.200E-02 0.107E-01 0.123E+01   0.985E-02 -.317E-01 0.819E-01
   -.470E-01 -.286E+00 0.576E+04   0.106E+00 0.173E+00 -.575E+04   -.109E-01 0.895E-02 -.632E+01   -.238E-01 0.704E-01 0.174E-01
   0.153E+03 0.504E+02 -.573E+04   -.152E+03 -.489E+02 0.572E+04   -.164E+01 -.154E+01 0.551E+01   -.393E-01 -.184E-01 0.130E-01
   -.118E+01 -.470E+00 0.258E+04   0.117E+01 0.451E+00 -.258E+04   0.150E-01 -.106E-01 -.506E+00   -.808E-02 0.214E-01 0.405E-01
   0.173E+02 0.131E+02 -.250E+04   -.177E+02 -.132E+02 0.250E+04   0.358E+00 0.110E+00 0.524E+00   -.599E-02 -.533E-02 -.107E-01
   -.116E+02 0.314E+01 -.805E+03   0.116E+02 -.313E+01 0.805E+03   -.203E-01 -.150E-01 0.668E-01   -.324E-02 -.556E-03 0.975E-03
   -.259E+01 -.582E+00 0.890E+03   0.261E+01 0.604E+00 -.890E+03   0.308E-02 -.466E-01 0.130E+00   -.906E-03 0.137E-01 -.429E-02
   -.842E+01 -.314E+02 -.428E+04   0.869E+01 0.307E+02 0.428E+04   -.212E+00 0.648E+00 -.116E+01   -.183E-01 -.646E-02 0.201E-01
   -.251E+00 -.205E+00 0.428E+04   0.251E+00 0.110E+00 -.428E+04   0.673E-02 -.469E-02 0.120E+01   0.162E-02 0.101E+00 0.227E-01
   -.968E-03 0.236E-02 0.576E+04   -.124E-01 -.638E-01 -.575E+04   -.484E-02 0.590E-02 -.632E+01   0.258E-01 0.342E-01 0.498E-02
   0.106E+03 -.111E+03 -.575E+04   -.105E+03 0.109E+03 0.575E+04   -.120E+01 0.149E+01 0.545E+01   0.284E-01 0.524E-01 0.127E-01
   0.524E+00 0.627E+00 0.258E+04   -.545E+00 -.671E+00 -.258E+04   0.147E-02 -.150E-01 -.500E+00   0.879E-02 0.977E-02 -.185E-01
   0.202E+02 -.986E+01 -.247E+04   -.204E+02 0.101E+02 0.246E+04   0.116E+00 -.225E+00 0.925E+00   0.838E-02 0.135E-01 -.765E-02
   0.511E+01 0.866E+01 -.793E+03   -.515E+01 -.862E+01 0.793E+03   0.257E-01 -.586E-01 -.358E-01   0.226E-02 0.314E-02 -.902E-02
   0.418E+01 0.232E+01 0.898E+03   -.422E+01 -.232E+01 -.898E+03   0.971E-02 0.186E-03 0.295E-01   0.536E-02 -.784E-02 -.152E-01
   0.361E+01 -.796E+02 -.410E+04   -.366E+01 0.799E+02 0.410E+04   0.463E-01 -.401E+00 -.115E+01   -.219E-02 0.233E-01 -.181E-01
   0.479E+00 0.366E+00 0.428E+04   -.483E+00 -.293E+00 -.428E+04   -.120E-01 0.102E-02 0.123E+01   0.240E-01 -.620E-01 -.318E-01
   -.197E-01 0.185E+00 0.576E+04   -.621E-02 -.128E+00 -.575E+04   -.666E-02 0.179E-01 -.637E+01   0.344E-01 -.947E-01 0.124E-01
   0.596E+02 0.533E+01 -.572E+04   -.589E+02 -.543E+01 0.571E+04   -.638E+00 0.214E+00 0.712E+01   0.165E-01 -.187E-01 0.197E-01
   0.580E+00 0.423E+00 0.258E+04   -.590E+00 -.395E+00 -.258E+04   -.396E-02 0.247E-02 -.511E+00   0.109E-01 -.293E-01 0.178E-01
   0.151E+02 -.363E+01 -.245E+04   -.154E+02 0.350E+01 0.245E+04   0.313E+00 0.157E+00 0.801E+00   0.604E-02 -.908E-02 0.173E-01
   0.414E+01 0.303E+01 -.809E+03   -.418E+01 -.302E+01 0.809E+03   0.259E-01 -.523E-02 -.207E-01   0.237E-02 0.272E-03 0.208E-02
   0.468E+01 -.139E+01 0.901E+03   -.470E+01 0.136E+01 -.901E+03   -.431E-01 0.186E-01 0.173E-01   0.489E-02 -.521E-02 0.742E-02
   -.218E+02 0.635E+02 -.435E+04   0.213E+02 -.629E+02 0.435E+04   0.599E+00 -.687E+00 -.104E+01   0.116E-01 0.342E-01 0.223E-01
   0.447E+00 -.857E-01 0.428E+04   -.471E+00 0.131E+00 -.428E+04   0.690E-02 0.671E-02 0.123E+01   0.244E-01 -.363E-01 0.524E-01
   -.206E-01 -.202E+00 0.576E+04   -.171E-01 0.191E+00 -.575E+04   0.208E-02 -.165E-01 -.630E+01   0.290E-01 0.605E-01 0.166E-01
   -.132E+03 0.111E+03 -.575E+04   0.131E+03 -.109E+03 0.574E+04   0.149E+01 -.157E+01 0.463E+01   0.303E-01 -.342E-01 0.810E-02
   0.826E+00 -.945E+00 0.258E+04   -.842E+00 0.924E+00 -.258E+04   -.145E-02 0.203E-01 -.505E+00   0.962E-02 0.194E-01 0.379E-01
   -.338E+01 0.130E+02 -.248E+04   0.364E+01 -.132E+02 0.248E+04   -.253E+00 0.123E+00 0.658E+00   0.809E-02 -.721E-02 -.174E-01
   0.823E+01 -.796E+01 -.799E+03   -.824E+01 0.790E+01 0.799E+03   0.181E-01 0.619E-01 0.925E-01   0.186E-02 -.205E-02 0.272E-02
   0.527E+01 -.184E+01 0.894E+03   -.527E+01 0.184E+01 -.894E+03   -.240E-01 -.145E-01 0.638E-01   0.648E-02 0.135E-01 -.913E-02
   0.209E+01 0.283E+02 -.422E+04   -.231E+01 -.287E+02 0.422E+04   0.255E+00 0.527E+00 -.121E+01   0.238E-02 -.519E-01 0.115E-01
   0.526E+00 -.257E+00 0.428E+04   -.541E+00 0.165E+00 -.428E+04   -.118E-01 -.346E-02 0.119E+01   0.257E-01 0.983E-01 0.208E-04
   0.690E+01 -.152E+02 -.427E+03   -.698E+01 0.158E+02 0.429E+03   0.469E-01 -.537E+00 -.193E+01   -.705E-03 -.258E-03 -.197E-02
   -.301E+02 0.492E+02 -.380E+03   0.329E+02 -.540E+02 0.384E+03   -.279E+01 0.493E+01 -.412E+01   -.607E-03 0.115E-02 -.198E-02
   0.460E+02 -.372E+02 -.383E+03   -.513E+02 0.409E+02 0.386E+03   0.513E+01 -.367E+01 -.348E+01   0.728E-03 -.876E-03 -.228E-02
   -.204E+02 -.146E+01 -.196E+04   0.257E+02 0.516E+01 0.194E+04   -.531E+01 -.394E+01 0.130E+02   -.163E-02 0.414E-02 -.806E-02
 -----------------------------------------------------------------------------------------------
   0.254E+01 0.486E+01 0.712E+01   0.824E-12 -.632E-12 -.659E-11   -.253E+01 -.486E+01 -.761E+01   -.528E-02 0.164E-01 0.531E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.018012      0.026228      1.644679
      2.30923      2.64623     17.83642         0.055080      0.032789      0.016149
      0.79509      0.79509      9.97546        -0.023835      0.026038      0.021966
      2.39426      2.38449     14.73390         0.011302      0.019800      0.077459
      0.80346      0.79110     13.15638        -0.023433     -0.017075     -0.062545
      2.38528      2.38528     11.56565         0.048830     -0.014315      0.038206
      0.85605      0.75277     16.32686        -0.105573      0.014828      0.004796
      2.38528      2.38528      8.38528        -0.002117     -0.002982     -1.645623
      0.79509      3.97546      6.79509         0.038251     -0.026337      1.644231
      2.27428      5.37537     17.93576        -0.110093     -0.073973      0.070466
      0.79509      3.97546      9.97546         0.019915      0.024805     -0.062463
      2.39209      5.56107     14.74264         0.026823      0.013096      0.102252
      0.79018      3.97914     13.15028         0.002075     -0.013419     -0.027320
      2.38528      5.56565     11.56565         0.019292      0.013509      0.029235
      0.74215      3.97218     16.31063        -0.078248      0.007931     -0.112055
      2.38528      5.56565      8.38528        -0.000432     -0.012083     -1.634631
      0.79509      7.15583      6.79509        -0.032814     -0.015631      1.634013
      2.34901      8.62744     17.78467         0.092874      0.014659     -0.041699
      0.79509      7.15583      9.97546        -0.001852     -0.018106      0.051488
      2.40009      8.71690     14.69699        -0.015000     -0.033708      0.036842
      0.79450      7.15489     13.15488         0.002059     -0.007226     -0.004578
      2.38528      8.74602     11.56565         0.043862     -0.052053     -0.239581
      0.80622      7.14509     16.35659         0.055303     -0.016296      0.017115
      2.38528      8.74602      8.38528         0.005648     -0.004856     -1.656363
      3.97546      0.79509      6.79509         0.012150      0.028867      1.637540
      5.39587      2.21641     17.81152         0.021727     -0.050202     -0.031563
      3.97546      0.79509      9.97546         0.024462      0.006805      0.079767
      5.55744      2.39712     14.72947        -0.033484      0.005939      0.104747
      3.97818      0.78865     13.16078         0.004744     -0.008319      0.000573
      5.56565      2.38528     11.56565         0.009968     -0.004122     -0.068823
      3.94109      0.73933     16.37328         0.008262      0.070821      0.027838
      5.56565      2.38528      8.38528        -0.010255      0.000025     -1.673705
      3.97546      3.97546      6.79509        -0.036830      0.003604      1.640731
      5.53500      5.58360     17.92060         0.078689      0.046595      0.035758
      3.97546      3.97546      9.97546        -0.022709      0.014498     -0.059032
      5.57283      5.56592     14.75373         0.010106      0.005807     -0.018484
      3.98082      3.97692     13.15349        -0.012137     -0.012734      0.041436
      5.56565      5.56565     11.56565         0.060727     -0.007810     -0.043859
      3.98851      3.96742     16.35266         0.052667      0.053333      0.010515
      5.56565      5.56565      8.38528         0.004401      0.017193     -1.641295
      3.97546      7.15583      6.79509         0.024444     -0.034567      1.643118
      5.82942      8.87689     17.85590        -0.100201     -0.014072     -0.084708
      3.97546      7.15583      9.97546         0.001391     -0.008625      0.036825
      5.57215      8.73548     14.76827        -0.027627     -0.003369      0.036151
      3.98277      7.15185     13.15882        -0.008701     -0.008973      0.037545
      5.56565      8.74602     11.56565         0.014752     -0.010702      0.104492
      3.98062      7.13255     16.41159         0.032874     -0.016104     -0.024699
      5.56565      8.74602      8.38528         0.008322      0.000497     -1.632529
      7.15583      0.79509      6.79509         0.007512     -0.021510      1.653014
      8.97954      2.17670     17.83821        -0.093883      0.023643     -0.031550
      7.15583      0.79509      9.97546        -0.010763     -0.049576     -0.034238
      8.75277      2.39138     14.72315        -0.024695      0.003204      0.041606
      7.15322      0.80158     13.16320        -0.012009     -0.010532     -0.101904
      8.74602      2.38528     11.56565        -0.023748     -0.006834     -0.066197
      7.15274      0.87210     16.31218        -0.003686     -0.070696      0.125469
      8.74602      2.38528      8.38528         0.008323      0.012276     -1.684339
      7.15583      3.97546      6.79509         0.001779     -0.019272      1.652245
      8.84078      5.60444     17.77050         0.063599      0.094168      0.013699
      7.15583      3.97546      9.97546        -0.003027      0.001426      0.179214
      8.72898      5.56603     14.71845         0.002351      0.020220      0.052179
      7.15014      3.98076     13.16707        -0.010501     -0.002252     -0.007248
      8.74602      5.56565     11.56565        -0.062960     -0.015542     -0.149598
      7.13136      4.00048     16.43450         0.045801     -0.028324      0.004235
      8.74602      5.56565      8.38528         0.007033      0.015465     -1.644207
      7.15583      7.15583      6.79509        -0.006707      0.032993      1.644466
      8.58448      8.95594     17.84716         0.017718     -0.090283     -0.032195
      7.15583      7.15583      9.97546        -0.007413      0.018591     -0.040952
      8.74437      8.74836     14.74349         0.019536     -0.053211      0.054613
      7.15403      7.15608     13.15966         0.011171     -0.001482     -0.003501
      8.74602      8.74602     11.56565        -0.020003     -0.001401      0.088536
      7.17801      7.14694     16.38290         0.037897      0.071162     -0.052278
      8.74602      8.74602      8.38528        -0.001031      0.002551     -1.638929
      2.27805      5.88387     19.63765        -0.026836      0.110468      0.021977
      5.79693      4.77399     20.49572         0.051732      0.161925     -0.110200
      4.67335      6.00799     20.39109        -0.162200      0.078316      0.106633
      5.39364      5.49332     19.88346         0.067363     -0.235505     -0.100926
 -----------------------------------------------------------------------------------
    total drift:                                0.004259      0.016305      0.039725


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.6997016860 eV

  energy  without entropy=     -906.7521103213  energy(sigma->0) =     -906.71717123
 
 d Force = 0.3434384E-02[ 0.990E-03, 0.588E-02]  d Energy = 0.3649130E-02-0.215E-03
 d Force = 0.2320030E+03[ 0.232E+03, 0.232E+03]  d Ewald  = 0.2320031E+03-0.223E-04


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




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




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




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



 eigenvalue-minimisations  : 47668
 total energy-change (2. order) : 0.2087086E-01  (-0.1775087E+00)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8078932 magnetization 

  free energy =  -0.906678830740E+03  energy without entropy=  -0.906730849100E+03


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




----------------------------------------- Iteration   33(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49264
 total energy-change (2. order) :-0.3074578E-01  (-0.3307388E-01)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8071640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.906709576516E+03  energy without entropy=  -0.906764713377E+03


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




----------------------------------------- Iteration   33(   3)  ---------------------------------------



 eigenvalue-minimisations  : 65056
 total energy-change (2. order) :-0.1422021E-01  (-0.5172548E-02)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8069015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4488
  0.7904  0.1071

  free energy =  -0.906723796728E+03  energy without entropy=  -0.906764284581E+03


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




----------------------------------------- Iteration   33(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64064
 total energy-change (2. order) : 0.1495948E-01  (-0.3107050E-02)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8055892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.8432  0.8432  0.0885

  free energy =  -0.906708837244E+03  energy without entropy=  -0.906761832554E+03


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




----------------------------------------- Iteration   33(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59360
 total energy-change (2. order) : 0.1539103E-03  (-0.3377016E-03)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8102875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  1.6411  0.9684  0.0881  0.2626

  free energy =  -0.906708683334E+03  energy without entropy=  -0.906760870753E+03


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




----------------------------------------- Iteration   33(   6)  ---------------------------------------



 eigenvalue-minimisations  : 58040
 total energy-change (2. order) : 0.7282925E-04  (-0.2235868E-03)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8083938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  1.8751  0.9425  0.3942  0.0884  0.2349

  free energy =  -0.906708610504E+03  energy without entropy=  -0.906760980820E+03


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




----------------------------------------- Iteration   33(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57040
 total energy-change (2. order) : 0.1898594E-03  (-0.7322166E-04)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8090724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  1.9624  0.9275  0.9275  0.0884  0.3722  0.2351

  free energy =  -0.906708420645E+03  energy without entropy=  -0.906760651158E+03


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




----------------------------------------- Iteration   33(   8)  ---------------------------------------



 eigenvalue-minimisations  : 55464
 total energy-change (2. order) :-0.6687798E-05  (-0.1327398E-04)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8087482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1236  1.0977  1.0977  0.0884  0.5024  0.3463  0.2327

  free energy =  -0.906708427333E+03  energy without entropy=  -0.906760724139E+03


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




----------------------------------------- Iteration   33(   9)  ---------------------------------------



 eigenvalue-minimisations  : 46256
 total energy-change (2. order) : 0.4539645E-05  (-0.8067115E-05)
 number of electron    1015.9998884 magnetization 
 augmentation part      306.8087482 magnetization 

  free energy =  -0.906708422793E+03  energy without entropy=  -0.906760753131E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1420       2 -68.1327       3 -68.2174       4 -68.2406       5 -68.2018
       6 -68.1855       7 -68.1078       8 -68.1034       9 -68.1485      10 -68.0197
      11 -68.2226      12 -68.2221      13 -68.1970      14 -68.1707      15 -68.0595
      16 -68.1086      17 -68.1406      18 -68.1411      19 -68.2169      20 -68.2138
      21 -68.1953      22 -68.1812      23 -68.0901      24 -68.1009      25 -68.1399
      26 -68.0869      27 -68.2161      28 -68.2334      29 -68.1942      30 -68.1863
      31 -68.1266      32 -68.1038      33 -68.1476      34 -68.2337      35 -68.2226
      36 -68.2125      37 -68.2075      38 -68.1749      39 -68.0774      40 -68.1072
      41 -68.1426      42 -68.1577      43 -68.2232      44 -68.2575      45 -68.2041
      46 -68.1840      47 -68.1172      48 -68.1083      49 -68.1511      50 -68.0770
      51 -68.2268      52 -68.2213      53 -68.2149      54 -68.1863      55 -68.0877
      56 -68.1022      57 -68.1374      58 -68.0911      59 -68.2086      60 -68.2230
      61 -68.1898      62 -68.1756      63 -68.1223      64 -68.1045      65 -68.1446
      66 -68.1442      67 -68.2257      68 -68.2407      69 -68.2135      70 -68.1858
      71 -68.1210      72 -68.1061      73 -31.5274      74 -35.9613      75 -35.7691
      76 -65.5391
 
 
 
 E-fermi :   3.8422     XC(G=0):  -8.0202     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2617      2.00000
      2     -70.2274      2.00000
      3     -70.2171      2.00000
      4     -70.2112      2.00000
      5     -70.2076      2.00000
      6     -70.2051      2.00000
      7     -70.1956      2.00000
      8     -70.1929      2.00000
      9     -70.1903      2.00000
     10     -70.1887      2.00000
     11     -70.1870      2.00000
     12     -70.1851      2.00000
     13     -70.1826      2.00000
     14     -70.1777      2.00000
     15     -70.1754      2.00000
     16     -70.1736      2.00000
     17     -70.1722      2.00000
     18     -70.1682      2.00000
     19     -70.1669      2.00000
     20     -70.1627      2.00000
     21     -70.1539      2.00000
     22     -70.1511      2.00000
     23     -70.1475      2.00000
     24     -70.1463      2.00000
     25     -70.1434      2.00000
     26     -70.1427      2.00000
     27     -70.1408      2.00000
     28     -70.1384      2.00000
     29     -70.1347      2.00000
     30     -70.1202      2.00000
     31     -70.1186      2.00000
     32     -70.1161      2.00000
     33     -70.1156      2.00000
     34     -70.1148      2.00000
     35     -70.1087      2.00000
     36     -70.1062      2.00000
     37     -70.1053      2.00000
     38     -70.1029      2.00000
     39     -70.1018      2.00000
     40     -70.0999      2.00000
     41     -70.0977      2.00000
     42     -70.0912      2.00000
     43     -70.0879      2.00000
     44     -70.0868      2.00000
     45     -70.0843      2.00000
     46     -70.0832      2.00000
     47     -70.0746      2.00000
     48     -70.0743      2.00000
     49     -70.0736      2.00000
     50     -70.0707      2.00000
     51     -70.0702      2.00000
     52     -70.0670      2.00000
     53     -70.0609      2.00000
     54     -70.0590      2.00000
     55     -70.0469      2.00000
     56     -70.0414      2.00000
     57     -70.0405      2.00000
     58     -70.0385      2.00000
     59     -70.0376      2.00000
     60     -70.0348      2.00000
     61     -70.0337      2.00000
     62     -70.0312      2.00000
     63     -70.0302      2.00000
     64     -70.0283      2.00000
     65     -70.0265      2.00000
     66     -70.0179      2.00000
     67     -70.0031      2.00000
     68     -70.0023      2.00000
     69     -69.9902      2.00000
     70     -69.9867      2.00000
     71     -69.9717      2.00000
     72     -69.9432      2.00000
     73     -35.0275      2.00000
     74     -35.0181      2.00000
     75     -35.0001      2.00000
     76     -34.9936      2.00000
     77     -34.9640      2.00000
     78     -34.9621      2.00000
     79     -34.9552      2.00000
     80     -34.9488      2.00000
     81     -34.9456      2.00000
     82     -34.9429      2.00000
     83     -34.9404      2.00000
     84     -34.9386      2.00000
     85     -34.9125      2.00000
     86     -34.8994      2.00000
     87     -34.8953      2.00000
     88     -34.8876      2.00000
     89     -34.8671      2.00000
     90     -34.8507      2.00000
     91     -34.8417      2.00000
     92     -34.8324      2.00000
     93     -34.8292      2.00000
     94     -34.8221      2.00000
     95     -34.8195      2.00000
     96     -34.8186      2.00000
     97     -34.8130      2.00000
     98     -34.8097      2.00000
     99     -34.8044      2.00000
    100     -34.8013      2.00000
    101     -34.8000      2.00000
    102     -34.7981      2.00000
    103     -34.7968      2.00000
    104     -34.7955      2.00000
    105     -34.7925      2.00000
    106     -34.7824      2.00000
    107     -34.7769      2.00000
    108     -34.7701      2.00000
    109     -34.7614      2.00000
    110     -34.7587      2.00000
    111     -34.7546      2.00000
    112     -34.7492      2.00000
    113     -34.7300      2.00000
    114     -34.7176      2.00000
    115     -34.7142      2.00000
    116     -34.7110      2.00000
    117     -34.6970      2.00000
    118     -34.6888      2.00000
    119     -34.6818      2.00000
    120     -34.6782      2.00000
    121     -34.6741      2.00000
    122     -34.6720      2.00000
    123     -34.6695      2.00000
    124     -34.6640      2.00000
    125     -34.6562      2.00000
    126     -34.6548      2.00000
    127     -34.6541      2.00000
    128     -34.6418      2.00000
    129     -34.6117      2.00000
    130     -34.6053      2.00000
    131     -34.5952      2.00000
    132     -34.5879      2.00000
    133     -34.5781      2.00000
    134     -34.5718      2.00000
    135     -34.5668      2.00000
    136     -34.5592      2.00000
    137     -34.5576      2.00000
    138     -34.5507      2.00000
    139     -34.5392      2.00000
    140     -34.5114      2.00000
    141     -34.4824      2.00000
    142     -34.4806      2.00000
    143     -34.4792      2.00000
    144     -34.4778      2.00000
    145     -34.4742      2.00000
    146     -34.4718      2.00000
    147     -34.4697      2.00000
    148     -34.4680      2.00000
    149     -34.4647      2.00000
    150     -34.4630      2.00000
    151     -34.4621      2.00000
    152     -34.4607      2.00000
    153     -34.4596      2.00000
    154     -34.4529      2.00000
    155     -34.4492      2.00000
    156     -34.4455      2.00000
    157     -34.4427      2.00000
    158     -34.4337      2.00000
    159     -34.4319      2.00000
    160     -34.4269      2.00000
    161     -34.4243      2.00000
    162     -34.4159      2.00000
    163     -34.4121      2.00000
    164     -34.3995      2.00000
    165     -34.3953      2.00000
    166     -34.3930      2.00000
    167     -34.3869      2.00000
    168     -34.3595      2.00000
    169     -34.3504      2.00000
    170     -34.3411      2.00000
    171     -34.3249      2.00000
    172     -34.3241      2.00000
    173     -34.3212      2.00000
    174     -34.3201      2.00000
    175     -34.3094      2.00000
    176     -34.3071      2.00000
    177     -34.2956      2.00000
    178     -34.2883      2.00000
    179     -34.2877      2.00000
    180     -34.2820      2.00000
    181     -34.2797      2.00000
    182     -34.2762      2.00000
    183     -34.2730      2.00000
    184     -34.2700      2.00000
    185     -34.2688      2.00000
    186     -34.2592      2.00000
    187     -34.2514      2.00000
    188     -34.2454      2.00000
    189     -34.2398      2.00000
    190     -34.2359      2.00000
    191     -34.2318      2.00000
    192     -34.2293      2.00000
    193     -34.2238      2.00000
    194     -34.2102      2.00000
    195     -34.2062      2.00000
    196     -34.2013      2.00000
    197     -34.1995      2.00000
    198     -34.1803      2.00000
    199     -34.1693      2.00000
    200     -34.1652      2.00000
    201     -34.1625      2.00000
    202     -34.1609      2.00000
    203     -34.1574      2.00000
    204     -34.1570      2.00000
    205     -34.1512      2.00000
    206     -34.1464      2.00000
    207     -34.1362      2.00000
    208     -34.1310      2.00000
    209     -34.1295      2.00000
    210     -34.1274      2.00000
    211     -34.1168      2.00000
    212     -34.1137      2.00000
    213     -34.1074      2.00000
    214     -34.0931      2.00000
    215     -34.0899      2.00000
    216     -34.0892      2.00000
    217     -34.0885      2.00000
    218     -34.0866      2.00000
    219     -34.0765      2.00000
    220     -34.0688      2.00000
    221     -34.0676      2.00000
    222     -34.0664      2.00000
    223     -34.0631      2.00000
    224     -34.0560      2.00000
    225     -34.0538      2.00000
    226     -34.0529      2.00000
    227     -34.0465      2.00000
    228     -34.0412      2.00000
    229     -34.0398      2.00000
    230     -34.0386      2.00000
    231     -34.0367      2.00000
    232     -34.0325      2.00000
    233     -34.0239      2.00000
    234     -34.0203      2.00000
    235     -34.0175      2.00000
    236     -34.0075      2.00000
    237     -34.0061      2.00000
    238     -34.0003      2.00000
    239     -34.0001      2.00000
    240     -33.9982      2.00000
    241     -33.9963      2.00000
    242     -33.9957      2.00000
    243     -33.9954      2.00000
    244     -33.9947      2.00000
    245     -33.9943      2.00000
    246     -33.9921      2.00000
    247     -33.9598      2.00000
    248     -33.9586      2.00000
    249     -33.9545      2.00000
    250     -33.9505      2.00000
    251     -33.9500      2.00000
    252     -33.9495      2.00000
    253     -33.9491      2.00000
    254     -33.9487      2.00000
    255     -33.9387      2.00000
    256     -33.9370      2.00000
    257     -33.9299      2.00000
    258     -33.9257      2.00000
    259     -33.9176      2.00000
    260     -33.9099      2.00000
    261     -33.9067      2.00000
    262     -33.9051      2.00000
    263     -33.9015      2.00000
    264     -33.8949      2.00000
    265     -33.8930      2.00000
    266     -33.8869      2.00000
    267     -33.8836      2.00000
    268     -33.8751      2.00000
    269     -33.8726      2.00000
    270     -33.8703      2.00000
    271     -33.8631      2.00000
    272     -33.8479      2.00000
    273     -33.8462      2.00000
    274     -33.8439      2.00000
    275     -33.8364      2.00000
    276     -33.8351      2.00000
    277     -33.8343      2.00000
    278     -33.8338      2.00000
    279     -33.8267      2.00000
    280     -33.8234      2.00000
    281     -33.8102      2.00000
    282     -33.7963      2.00000
    283     -33.7903      2.00000
    284     -33.7875      2.00000
    285     -33.7769      2.00000
    286     -33.7626      2.00000
    287     -33.7474      2.00000
    288     -33.7446      2.00000
    289     -12.8936      2.00000
    290      -5.2987      2.00000
    291      -4.4099      2.00000
    292      -4.2006      2.00000
    293      -3.1488      2.00000
    294      -3.0800      2.00000
    295      -3.0736      2.00000
    296      -3.0654      2.00000
    297      -3.0599      2.00000
    298      -2.7099      2.00000
    299      -2.6560      2.00000
    300      -2.6278      2.00000
    301      -2.6129      2.00000
    302      -2.3936      2.00000
    303      -2.2174      2.00000
    304      -2.1829      2.00000
    305      -2.1662      2.00000
    306      -2.1539      2.00000
    307      -2.0935      2.00000
    308      -2.0852      2.00000
    309      -2.0825      2.00000
    310      -1.9871      2.00000
    311      -1.7697      2.00000
    312      -1.7540      2.00000
    313      -1.7392      2.00000
    314      -1.7230      2.00000
    315      -1.6829      2.00000
    316      -1.6136      2.00000
    317      -1.4960      2.00000
    318      -1.2952      2.00000
    319      -1.2428      2.00000
    320      -1.2326      2.00000
    321      -1.2234      2.00000
    322      -1.2152      2.00000
    323      -1.2119      2.00000
    324      -1.1977      2.00000
    325      -1.1151      2.00000
    326      -1.0997      2.00000
    327      -0.9845      2.00000
    328      -0.9725      2.00000
    329      -0.9532      2.00000
    330      -0.9478      2.00000
    331      -0.9100      2.00000
    332      -0.8116      2.00000
    333      -0.7580      2.00000
    334      -0.7479      2.00000
    335      -0.7106      2.00000
    336      -0.5760      2.00000
    337      -0.5475      2.00000
    338      -0.5098      2.00000
    339      -0.4833      2.00000
    340      -0.4342      2.00000
    341      -0.4220      2.00000
    342      -0.4094      2.00000
    343      -0.4000      2.00000
    344      -0.3846      2.00000
    345      -0.3076      2.00000
    346      -0.2890      2.00000
    347      -0.2770      2.00000
    348      -0.2704      2.00000
    349      -0.2677      2.00000
    350      -0.2662      2.00000
    351      -0.2655      2.00000
    352      -0.2624      2.00000
    353      -0.2555      2.00000
    354      -0.2488      2.00000
    355      -0.1567      2.00000
    356      -0.1495      2.00000
    357      -0.1314      2.00000
    358      -0.1228      2.00000
    359      -0.1101      2.00000
    360      -0.1067      2.00000
    361      -0.0907      2.00000
    362      -0.0805      2.00000
    363       0.1031      2.00000
    364       0.1425      2.00000
    365       0.1558      2.00000
    366       0.2319      2.00000
    367       0.3696      2.00000
    368       0.4152      2.00000
    369       0.4406      2.00000
    370       0.4560      2.00000
    371       0.4936      2.00000
    372       0.6434      2.00000
    373       0.6700      2.00000
    374       0.6785      2.00000
    375       0.6953      2.00000
    376       0.7112      2.00000
    377       0.7147      2.00000
    378       0.7347      2.00000
    379       0.7425      2.00000
    380       0.7569      2.00000
    381       0.7607      2.00000
    382       0.7656      2.00000
    383       0.7723      2.00000
    384       0.7831      2.00000
    385       0.8197      2.00000
    386       0.8302      2.00000
    387       0.8407      2.00000
    388       0.8595      2.00000
    389       0.8701      2.00000
    390       0.8805      2.00000
    391       0.8907      2.00000
    392       0.9100      2.00000
    393       0.9232      2.00000
    394       0.9482      2.00000
    395       0.9747      2.00000
    396       0.9854      2.00000
    397       0.9886      2.00000
    398       1.0219      2.00000
    399       1.0260      2.00000
    400       1.0393      2.00000
    401       1.0462      2.00000
    402       1.0620      2.00000
    403       1.0828      2.00000
    404       1.1081      2.00000
    405       1.1230      2.00000
    406       1.2121      2.00000
    407       1.2239      2.00000
    408       1.2348      2.00000
    409       1.2492      2.00000
    410       1.2538      2.00000
    411       1.2806      2.00000
    412       1.2896      2.00000
    413       1.3099      2.00000
    414       1.3359      2.00000
    415       1.3729      2.00000
    416       1.3880      2.00000
    417       1.4003      2.00000
    418       1.4046      2.00000
    419       1.4182      2.00000
    420       1.4224      2.00000
    421       1.4323      2.00000
    422       1.4829      2.00000
    423       1.5314      2.00000
    424       1.5363      2.00000
    425       1.5409      2.00000
    426       1.5585      2.00000
    427       1.5755      2.00000
    428       1.5973      2.00000
    429       1.6081      2.00000
    430       1.6486      2.00000
    431       1.6587      2.00000
    432       1.6685      2.00000
    433       1.7065      2.00000
    434       1.7129      2.00000
    435       1.7288      2.00000
    436       1.7469      2.00000
    437       1.7501      2.00000
    438       1.7573      2.00000
    439       1.7630      2.00000
    440       1.7837      2.00000
    441       1.7872      2.00000
    442       1.8834      2.00000
    443       1.9031      2.00000
    444       1.9270      2.00000
    445       1.9463      2.00000
    446       1.9568      2.00000
    447       1.9788      2.00000
    448       1.9992      2.00000
    449       2.0138      2.00000
    450       2.0531      2.00000
    451       2.0643      2.00000
    452       2.0805      2.00000
    453       2.0898      2.00000
    454       2.1480      2.00000
    455       2.2354      2.00000
    456       2.2696      2.00000
    457       2.2786      2.00000
    458       2.2837      2.00000
    459       2.3631      2.00000
    460       2.3779      2.00000
    461       2.3824      2.00000
    462       2.4023      2.00000
    463       2.4088      2.00000
    464       2.4183      2.00000
    465       2.4315      2.00000
    466       2.4322      2.00000
    467       2.5720      2.00000
    468       2.5740      2.00000
    469       2.6249      2.00000
    470       2.6724      2.00000
    471       2.7033      2.00000
    472       2.7074      2.00000
    473       2.7175      2.00000
    474       2.7213      2.00000
    475       2.7550      2.00000
    476       2.7723      2.00000
    477       2.7787      2.00000
    478       2.8028      2.00000
    479       2.8147      2.00000
    480       2.8749      2.00000
    481       2.8851      2.00000
    482       2.9117      2.00000
    483       2.9180      2.00000
    484       2.9376      2.00000
    485       2.9626      2.00000
    486       2.9760      2.00000
    487       3.0198      2.00000
    488       3.0433      2.00000
    489       3.0917      2.00000
    490       3.1854      2.00003
    491       3.2017      2.00006
    492       3.2054      2.00006
    493       3.2199      2.00010
    494       3.2423      2.00019
    495       3.3347      2.00195
    496       3.4188      2.01076
    497       3.4504      2.01819
    498       3.4613      2.02148
    499       3.5058      2.03868
    500       3.5350      2.05201
    501       3.5541      2.06037
    502       3.5846      2.06978
    503       3.6364      2.05576
    504       3.7460      1.71911
    505       3.7739      1.54272
    506       3.8426      0.99738
    507       3.8568      0.87706
    508       3.9091      0.46758
    509       3.9143      0.43209
    510       3.9292      0.33582
    511       3.9417      0.26270
    512       3.9573      0.18271
    513       3.9700      0.12682
    514       3.9786      0.09330
    515       4.0028      0.01841
    516       4.0204     -0.01950
    517       4.0972     -0.07020
    518       4.1327     -0.05945
    519       4.1584     -0.04792
    520       4.1729     -0.04125
    521       4.2156     -0.02399
    522       4.2160     -0.02387
    523       4.2162     -0.02381
    524       4.2167     -0.02364
    525       4.2187     -0.02295
    526       4.2645     -0.01098
    527       4.3011     -0.00552
    528       4.3164     -0.00404
    529       4.3382     -0.00253
    530       4.3439     -0.00223
    531       4.3835     -0.00088
    532       4.4537     -0.00014
    533       4.4727     -0.00008
    534       4.4849     -0.00005
    535       4.5046     -0.00003
    536       4.5638     -0.00000
    537       4.6478     -0.00000
    538       4.7508     -0.00000
    539       4.8047     -0.00000
    540       4.8553     -0.00000
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    542       4.9026     -0.00000
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 k-point    23 :       0.2000    0.2000    0.3333
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    263     -33.8905      2.00000
    264     -33.8863      2.00000
    265     -33.8796      2.00000
    266     -33.8761      2.00000
    267     -33.8698      2.00000
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    287     -33.7495      2.00000
    288     -33.7464      2.00000
    289     -12.8936      2.00000
    290      -4.5135      2.00000
    291      -4.2035      2.00000
    292      -4.0659      2.00000
    293      -4.0578      2.00000
    294      -3.7091      2.00000
    295      -3.6509      2.00000
    296      -3.3135      2.00000
    297      -3.3003      2.00000
    298      -2.9165      2.00000
    299      -2.6318      2.00000
    300      -2.4206      2.00000
    301      -2.3053      2.00000
    302      -2.1274      2.00000
    303      -1.9218      2.00000
    304      -1.8866      2.00000
    305      -1.8328      2.00000
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    311      -1.5004      2.00000
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    313      -1.4540      2.00000
    314      -1.4185      2.00000
    315      -1.3918      2.00000
    316      -1.3733      2.00000
    317      -1.3195      2.00000
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    319      -1.2385      2.00000
    320      -1.2289      2.00000
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    322      -1.1991      2.00000
    323      -1.1480      2.00000
    324      -1.1228      2.00000
    325      -1.0756      2.00000
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    344      -0.6070      2.00000
    345      -0.5776      2.00000
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    349      -0.3522      2.00000
    350      -0.3214      2.00000
    351      -0.2899      2.00000
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    372       0.4347      2.00000
    373       0.4441      2.00000
    374       0.4697      2.00000
    375       0.4909      2.00000
    376       0.5102      2.00000
    377       0.5352      2.00000
    378       0.5586      2.00000
    379       0.5670      2.00000
    380       0.5693      2.00000
    381       0.5780      2.00000
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    383       0.6031      2.00000
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    386       0.6347      2.00000
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    389       0.7412      2.00000
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    392       0.8131      2.00000
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    398       0.9198      2.00000
    399       0.9337      2.00000
    400       0.9833      2.00000
    401       1.0031      2.00000
    402       1.0371      2.00000
    403       1.0637      2.00000
    404       1.1000      2.00000
    405       1.1320      2.00000
    406       1.1359      2.00000
    407       1.1645      2.00000
    408       1.2054      2.00000
    409       1.2245      2.00000
    410       1.2316      2.00000
    411       1.2545      2.00000
    412       1.3133      2.00000
    413       1.3199      2.00000
    414       1.3371      2.00000
    415       1.3528      2.00000
    416       1.3674      2.00000
    417       1.3770      2.00000
    418       1.3989      2.00000
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    420       1.4122      2.00000
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    423       1.5080      2.00000
    424       1.5236      2.00000
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    426       1.5417      2.00000
    427       1.5456      2.00000
    428       1.5633      2.00000
    429       1.5788      2.00000
    430       1.5996      2.00000
    431       1.6231      2.00000
    432       1.6776      2.00000
    433       1.7104      2.00000
    434       1.7139      2.00000
    435       1.7663      2.00000
    436       1.7712      2.00000
    437       1.7776      2.00000
    438       1.7840      2.00000
    439       1.8063      2.00000
    440       1.8138      2.00000
    441       1.8234      2.00000
    442       1.8435      2.00000
    443       1.8749      2.00000
    444       1.9033      2.00000
    445       1.9273      2.00000
    446       1.9539      2.00000
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    448       1.9709      2.00000
    449       1.9857      2.00000
    450       2.0069      2.00000
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    452       2.0826      2.00000
    453       2.1013      2.00000
    454       2.1130      2.00000
    455       2.1357      2.00000
    456       2.1515      2.00000
    457       2.1638      2.00000
    458       2.1661      2.00000
    459       2.2060      2.00000
    460       2.2295      2.00000
    461       2.2556      2.00000
    462       2.2658      2.00000
    463       2.2882      2.00000
    464       2.3156      2.00000
    465       2.3176      2.00000
    466       2.3484      2.00000
    467       2.3853      2.00000
    468       2.4995      2.00000
    469       2.5188      2.00000
    470       2.5528      2.00000
    471       2.5959      2.00000
    472       2.6187      2.00000
    473       2.6318      2.00000
    474       2.6800      2.00000
    475       2.7170      2.00000
    476       2.8139      2.00000
    477       2.9016      2.00000
    478       2.9149      2.00000
    479       2.9625      2.00000
    480       3.0546      2.00000
    481       3.0958      2.00000
    482       3.1579      2.00001
    483       3.1878      2.00004
    484       3.2473      2.00022
    485       3.2683      2.00038
    486       3.3168      2.00129
    487       3.3525      2.00290
    488       3.3737      2.00454
    489       3.3992      2.00750
    490       3.4381      2.01494
    491       3.4577      2.02035
    492       3.4668      2.02328
    493       3.4718      2.02500
    494       3.4931      2.03322
    495       3.5059      2.03869
    496       3.5082      2.03974
    497       3.5089      2.04004
    498       3.5774      2.06825
    499       3.5864      2.07007
    500       3.6060      2.07030
    501       3.6274      2.06242
    502       3.6506      2.04042
    503       3.6674      2.01342
    504       3.6834      1.97708
    505       3.6892      1.96132
    506       3.7222      1.84031
    507       3.7373      1.76668
    508       3.7843      1.46840
    509       3.8399      1.01959
    510       3.9049      0.49746
    511       3.9589      0.17523
    512       3.9742      0.10988
    513       4.0007      0.02393
    514       4.0301     -0.03532
    515       4.1385     -0.05694
    516       4.1692     -0.04292
    517       4.2308     -0.01916
    518       4.2762     -0.00890
    519       4.2849     -0.00756
    520       4.3337     -0.00280
    521       4.3953     -0.00065
    522       4.4317     -0.00025
    523       4.5083     -0.00003
    524       4.5504     -0.00001
    525       4.5942     -0.00000
    526       4.6409     -0.00000
    527       4.6487     -0.00000
    528       4.7053     -0.00000
    529       4.7155     -0.00000
    530       4.7311     -0.00000
    531       4.8063     -0.00000
    532       4.8304     -0.00000
    533       4.9295     -0.00000
    534       4.9513     -0.00000
    535       4.9758     -0.00000
    536       4.9979     -0.00000
    537       5.0080     -0.00000
    538       5.0380     -0.00000
    539       5.0410     -0.00000
    540       5.0708     -0.00000
    541       5.0990     -0.00000
    542       5.1210     -0.00000
    543       5.1285     -0.00000
    544       5.1495     -0.00000
    545       5.1689     -0.00000
    546       5.2029     -0.00000
    547       5.2265     -0.00000
    548       5.2618     -0.00000
    549       5.3195     -0.00000
    550       5.3260     -0.00000
    551       5.3710     -0.00000
    552       5.3776     -0.00000
    553       5.3950     -0.00000
    554       5.4014     -0.00000
    555       5.4119     -0.00000
    556       5.4303     -0.00000
    557       5.4570     -0.00000
    558       5.4728     -0.00000
    559       5.4873     -0.00000
    560       5.5067     -0.00000
    561       5.5334     -0.00000
    562       5.5386     -0.00000
    563       5.5529     -0.00000
    564       5.5760     -0.00000
    565       5.6164     -0.00000
    566       5.6302     -0.00000
    567       5.6413     -0.00000
    568       5.6592     -0.00000
    569       5.6717     -0.00000
    570       5.6929     -0.00000
    571       5.6997     -0.00000
    572       5.7314     -0.00000
    573       5.7391     -0.00000
    574       5.7520     -0.00000
    575       5.7830     -0.00000
    576       5.7892     -0.00000
    577       5.8070     -0.00000
    578       5.8382     -0.00000
    579       5.8538     -0.00000
    580       5.8824     -0.00000
    581       5.9062     -0.00000
    582       5.9149     -0.00000
    583       5.9407     -0.00000
    584       6.0114     -0.00000
    585       6.0397     -0.00000
    586       6.0471     -0.00000
    587       6.0722     -0.00000
    588       6.1081     -0.00000
    589       6.1237     -0.00000
    590       6.1408     -0.00000
    591       6.1754     -0.00000
    592       6.1848     -0.00000
    593       6.2102     -0.00000
    594       6.2277     -0.00000
    595       6.2351     -0.00000
    596       6.2609     -0.00000
    597       6.2713     -0.00000
    598       6.2999     -0.00000
    599       6.3114     -0.00000
    600       6.3304     -0.00000
    601       6.3423     -0.00000
    602       6.3645     -0.00000
    603       6.3752     -0.00000
    604       6.3872     -0.00000
    605       6.4033     -0.00000
    606       6.4173     -0.00000
    607       6.4326     -0.00000
    608       6.5245     -0.00000
    609       6.5485     -0.00000
    610       6.5672     -0.00000
    611       6.5764     -0.00000
    612       6.6201     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.320   0.000   0.000   9.143  -0.000  -0.000
  0.063   0.007   0.000 -28.432   0.001  -0.000   9.214  -0.000
 -0.000   0.000   0.000   0.001 -28.321  -0.000  -0.000   9.144
 -0.000  -0.000   9.143  -0.000  -0.000   5.410   0.000   0.000
 -0.026  -0.020  -0.000   9.214  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.144   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000  -0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.944   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004  -0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.021   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.944   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457466.22520457433.07366************     0.22667     5.10286    -5.83287
  Hartree490649.72405490604.40475************    27.02599     8.17955     8.81028
  E(xc)   -4793.51994 -4793.49213 -4799.08443    -0.21709     0.02764    -0.08126
  Local  ************************993058.10269   -35.87863   -16.68444    -4.80683
  n-local   -94.77691   -94.11080  -133.21997    -0.21322     2.35293    -0.72734
  augment  4736.67467  4736.02657  4719.60137    -0.21226    -0.31115     0.08554
  Kinetic 12687.22090 12681.88123 12674.41887    10.61194     2.22643     2.28740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.3992699    -51.0339453    -26.1238767      1.3434006      0.8938059     -0.2650862
  in kB      -35.1689044    -36.3326816    -18.5984151      0.9564094      0.6363288     -0.1887233
  external PRESSURE =     -30.0333337 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.703E-01 0.141E+00 0.576E+04   -.893E-01 -.369E-01 -.575E+04   0.955E-03 -.635E-02 -.635E+01   0.136E-02 -.701E-01 0.125E-01
   -.426E+02 0.197E+03 -.573E+04   0.421E+02 -.195E+03 0.572E+04   0.587E+00 -.189E+01 0.463E+01   -.177E-02 -.276E-01 0.963E-02
   0.765E+00 0.153E-01 0.258E+04   -.780E+00 0.247E-01 -.258E+04   -.796E-02 0.775E-02 -.529E+00   0.723E-03 -.216E-01 0.489E-01
   -.134E+02 0.129E+02 -.246E+04   0.136E+02 -.131E+02 0.246E+04   -.147E+00 0.283E+00 0.726E+00   0.521E-03 -.226E-02 -.783E-03
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   -.305E+02 0.493E+02 -.380E+03   0.335E+02 -.543E+02 0.385E+03   -.287E+01 0.499E+01 -.419E+01   0.128E-02 -.704E-03 -.537E-03
   0.459E+02 -.366E+02 -.382E+03   -.509E+02 0.401E+02 0.386E+03   0.504E+01 -.358E+01 -.340E+01   0.127E-02 0.305E-03 0.619E-03
   -.187E+02 -.118E+01 -.196E+04   0.237E+02 0.517E+01 0.194E+04   -.521E+01 -.393E+01 0.130E+02   0.136E-01 -.487E-02 -.333E-02
 -----------------------------------------------------------------------------------------------
   0.259E+01 0.472E+01 0.739E+01   0.208E-11 -.611E-12 -.273E-11   -.259E+01 -.471E+01 -.758E+01   0.916E-02 -.177E-02 0.236E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.016789      0.027160      1.644929
      2.30890      2.64418     17.83695         0.055687      0.056858      0.008482
      0.79509      0.79509      9.97546        -0.022653      0.025988      0.021652
      2.39344      2.38205     14.73547         0.012092      0.038581      0.067623
      0.80212      0.79006     13.15587        -0.008882     -0.006574     -0.037708
      2.38528      2.38528     11.56565         0.050691     -0.020313      0.052048
      0.85152      0.75217     16.32936        -0.063778      0.013153     -0.004184
      2.38528      2.38528      8.38528        -0.003976     -0.004386     -1.648552
      0.79509      3.97546      6.79509         0.037565     -0.026749      1.644885
      2.26783      5.37395     17.93714        -0.103576     -0.062386      0.087568
      0.79509      3.97546      9.97546         0.019699      0.024443     -0.062283
      2.39177      5.56073     14.74566         0.031577      0.012053      0.067270
      0.78974      3.97811     13.15070         0.007632     -0.003713     -0.027959
      2.38528      5.56565     11.56565         0.021044      0.010662      0.052652
      0.74107      3.97033     16.30842        -0.060684      0.008517     -0.065348
      2.38528      5.56565      8.38528        -0.002688     -0.013828     -1.632559
      0.79509      7.15583      6.79509        -0.032200     -0.015215      1.633759
      2.35216      8.62980     17.78564         0.085373     -0.002555     -0.041951
      0.79509      7.15583      9.97546        -0.001574     -0.019231      0.052255
      2.39864      8.71681     14.69848         0.001314     -0.023720      0.024113
      0.79394      7.15490     13.15532         0.011267     -0.016399     -0.001117
      2.38528      8.74602     11.56565         0.045699     -0.053933     -0.228050
      0.80753      7.14569     16.35748         0.053005     -0.018973      0.021797
      2.38528      8.74602      8.38528         0.004306     -0.001674     -1.656786
      3.97546      0.79509      6.79509         0.012418      0.029757      1.637281
      5.39559      2.21606     17.81394         0.011130     -0.036443     -0.014571
      3.97546      0.79509      9.97546         0.023876      0.006444      0.082484
      5.55663      2.39636     14.73386        -0.013245      0.009238      0.077182
      3.97888      0.78775     13.16239        -0.013284      0.000921      0.000403
      5.56565      2.38528     11.56565         0.007092     -0.003742     -0.047877
      3.93952      0.74012     16.37753         0.001635      0.060208     -0.009983
      5.56565      2.38528      8.38528        -0.010057     -0.001391     -1.674753
      3.97546      3.97546      6.79509        -0.037324      0.000339      1.640697
      5.54183      5.58901     17.91916         0.021445      0.006532      0.039107
      3.97546      3.97546      9.97546        -0.022867      0.013767     -0.050110
      5.57241      5.56593     14.75575         0.026235      0.004148     -0.040574
      3.98045      3.97579     13.15562        -0.012710     -0.002259      0.029987
      5.56565      5.56565     11.56565         0.056226     -0.009672     -0.024849
      3.98923      3.96907     16.35496         0.031849      0.042010      0.021855
      5.56565      5.56565      8.38528         0.003766      0.015434     -1.638861
      3.97546      7.15583      6.79509         0.024270     -0.032260      1.642778
      5.82511      8.87614     17.85631        -0.076075     -0.013943     -0.064715
      3.97546      7.15583      9.97546         0.001792     -0.008432      0.043184
      5.57319      8.73613     14.77154        -0.038052      0.000210      0.009143
      3.98276      7.15191     13.16014        -0.013665     -0.015069      0.030951
      5.56565      8.74602     11.56565         0.015765     -0.014818      0.120289
      3.98105      7.13376     16.41083         0.023314     -0.026023     -0.001527
      5.56565      8.74602      8.38528         0.007958      0.003616     -1.631844
      7.15583      0.79509      6.79509         0.006526     -0.020328      1.652888
      8.97986      2.18029     17.84032        -0.086517      0.015123     -0.031730
      7.15583      0.79509      9.97546        -0.012389     -0.049098     -0.032911
      8.75164      2.39074     14.72422        -0.031395     -0.007326      0.031627
      7.15271      0.80148     13.16390        -0.010580     -0.009941     -0.077328
      8.74602      2.38528     11.56565        -0.031186     -0.006596     -0.057962
      7.15415      0.87118     16.32002        -0.012132     -0.050549      0.053440
      8.74602      2.38528      8.38528         0.009094      0.010757     -1.686822
      7.15583      3.97546      6.79509         0.003081     -0.020947      1.652591
      8.84632      5.60656     17.77456         0.078917      0.090501     -0.007636
      7.15583      3.97546      9.97546        -0.002925      0.001872      0.182814
      8.72981      5.56559     14.72134        -0.015245      0.024885      0.022112
      7.14915      3.98061     13.16830        -0.001437     -0.005993     -0.009041
      8.74602      5.56565     11.56565        -0.067271     -0.018236     -0.128626
      7.13250      4.00077     16.43626         0.039255     -0.025386      0.008922
      8.74602      5.56565      8.38528         0.007699      0.013382     -1.643326
      7.15583      7.15583      6.79509        -0.006173      0.034139      1.644122
      8.58403      8.94760     17.84865         0.002569     -0.076737     -0.013743
      7.15583      7.15583      9.97546        -0.007468      0.018577     -0.034933
      8.74320      8.74726     14.74528         0.030698     -0.036068      0.032162
      7.15393      7.15600     13.16142         0.009554     -0.004723     -0.017006
      8.74602      8.74602     11.56565        -0.029263     -0.006228      0.095602
      7.17890      7.14801     16.38407         0.036895      0.056400     -0.057049
      8.74602      8.74602      8.38528        -0.000079      0.005913     -1.638605
      2.27502      5.89121     19.63865        -0.028444      0.103808      0.002776
      5.80107      4.77926     20.49037         0.134169      0.009238      0.024390
      4.66792      6.00621     20.39136         0.014821     -0.053732     -0.026198
      5.39488      5.49151     19.88075        -0.182421      0.050955     -0.088742
 -----------------------------------------------------------------------------------
    total drift:                                0.012673      0.012583      0.046680


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7084227930 eV

  energy  without entropy=     -906.7607531313  energy(sigma->0) =     -906.72586624
 
 d Force = 0.8571785E-02[ 0.568E-02, 0.115E-01]  d Energy = 0.8721107E-02-0.149E-03
 d Force = 0.1988078E+03[ 0.199E+03, 0.199E+03]  d Ewald  = 0.1988078E+03 0.372E-04


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.008721  1 .order   -0.008572   -0.011460   -0.005683
  (g-gl).g = 0.194E-01      g.g   = 0.201E-01  gl.gl    = 0.402E-01
 g(Force)  = 0.201E-01   g(Stress)= 0.000E+00 ortho     = 0.313E-02
 gamma     =   0.48299
 trial     =   0.52921
 opt step  =   0.93763  (harmonic =   1.04985) maximal distance =0.01387894
 next E    =  -906.710685   (d E  =  -0.01098)


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




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



 eigenvalue-minimisations  : 47768
 total energy-change (2. order) : 0.1487003E-01  (-0.1058480E+00)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8076848 magnetization 

  free energy =  -0.906693557306E+03  energy without entropy=  -0.906745564886E+03


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




----------------------------------------- Iteration   34(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49292
 total energy-change (2. order) :-0.1843035E-01  (-0.1972882E-01)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8072763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.7026

  free energy =  -0.906711987656E+03  energy without entropy=  -0.906766581713E+03


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




----------------------------------------- Iteration   34(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64888
 total energy-change (2. order) :-0.8330538E-02  (-0.3030853E-02)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8069564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4486
  0.7920  0.1051

  free energy =  -0.906720318194E+03  energy without entropy=  -0.906763671199E+03


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




----------------------------------------- Iteration   34(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64056
 total energy-change (2. order) : 0.8829722E-02  (-0.1777602E-02)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8057895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.8243  0.8243  0.0886

  free energy =  -0.906711488472E+03  energy without entropy=  -0.906764264303E+03


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




----------------------------------------- Iteration   34(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59256
 total energy-change (2. order) : 0.1472782E-03  (-0.1986612E-03)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8094227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  1.6394  0.9685  0.0883  0.2585

  free energy =  -0.906711341193E+03  energy without entropy=  -0.906763509876E+03


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




----------------------------------------- Iteration   34(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57232
 total energy-change (2. order) : 0.2796398E-04  (-0.1284407E-03)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8080541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  1.8633  0.9414  0.3949  0.0886  0.2354

  free energy =  -0.906711313229E+03  energy without entropy=  -0.906763600705E+03


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




----------------------------------------- Iteration   34(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56144
 total energy-change (2. order) : 0.1068595E-03  (-0.4161598E-04)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8085248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  1.9688  0.9201  0.9201  0.0885  0.3687  0.2358

  free energy =  -0.906711206370E+03  energy without entropy=  -0.906763383955E+03


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




----------------------------------------- Iteration   34(   8)  ---------------------------------------



 eigenvalue-minimisations  : 47344
 total energy-change (2. order) :-0.5850452E-05  (-0.8302547E-05)
 number of electron    1015.9998887 magnetization 
 augmentation part      306.8085248 magnetization 

  free energy =  -0.906711212220E+03  energy without entropy=  -0.906763457135E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1420       2 -68.1331       3 -68.2175       4 -68.2409       5 -68.2020
       6 -68.1857       7 -68.1072       8 -68.1035       9 -68.1478      10 -68.0197
      11 -68.2227      12 -68.2226      13 -68.1976      14 -68.1713      15 -68.0600
      16 -68.1086      17 -68.1406      18 -68.1410      19 -68.2171      20 -68.2140
      21 -68.1956      22 -68.1815      23 -68.0898      24 -68.1010      25 -68.1406
      26 -68.0874      27 -68.2167      28 -68.2341      29 -68.1949      30 -68.1867
      31 -68.1245      32 -68.1039      33 -68.1469      34 -68.2318      35 -68.2226
      36 -68.2126      37 -68.2080      38 -68.1755      39 -68.0794      40 -68.1071
      41 -68.1428      42 -68.1578      43 -68.2234      44 -68.2576      45 -68.2045
      46 -68.1843      47 -68.1171      48 -68.1085      49 -68.1519      50 -68.0779
      51 -68.2274      52 -68.2215      53 -68.2156      54 -68.1863      55 -68.0867
      56 -68.1023      57 -68.1371      58 -68.0949      59 -68.2089      60 -68.2238
      61 -68.1905      62 -68.1760      63 -68.1221      64 -68.1046      65 -68.1451
      66 -68.1442      67 -68.2259      68 -68.2413      69 -68.2138      70 -68.1860
      71 -68.1184      72 -68.1063      73 -31.5260      74 -36.0031      75 -35.7230
      76 -65.5398
 
 
 
 E-fermi :   3.8421     XC(G=0):  -8.0219     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2618      2.00000
      2     -70.2276      2.00000
      3     -70.2173      2.00000
      4     -70.2115      2.00000
      5     -70.2078      2.00000
      6     -70.2053      2.00000
      7     -70.1958      2.00000
      8     -70.1931      2.00000
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     10     -70.1889      2.00000
     11     -70.1863      2.00000
     12     -70.1854      2.00000
     13     -70.1827      2.00000
     14     -70.1780      2.00000
     15     -70.1757      2.00000
     16     -70.1739      2.00000
     17     -70.1725      2.00000
     18     -70.1685      2.00000
     19     -70.1671      2.00000
     20     -70.1627      2.00000
     21     -70.1542      2.00000
     22     -70.1515      2.00000
     23     -70.1478      2.00000
     24     -70.1466      2.00000
     25     -70.1437      2.00000
     26     -70.1431      2.00000
     27     -70.1412      2.00000
     28     -70.1386      2.00000
     29     -70.1348      2.00000
     30     -70.1204      2.00000
     31     -70.1190      2.00000
     32     -70.1164      2.00000
     33     -70.1157      2.00000
     34     -70.1151      2.00000
     35     -70.1090      2.00000
     36     -70.1064      2.00000
     37     -70.1056      2.00000
     38     -70.1033      2.00000
     39     -70.1022      2.00000
     40     -70.1000      2.00000
     41     -70.0973      2.00000
     42     -70.0913      2.00000
     43     -70.0879      2.00000
     44     -70.0869      2.00000
     45     -70.0844      2.00000
     46     -70.0832      2.00000
     47     -70.0747      2.00000
     48     -70.0742      2.00000
     49     -70.0737      2.00000
     50     -70.0707      2.00000
     51     -70.0704      2.00000
     52     -70.0674      2.00000
     53     -70.0608      2.00000
     54     -70.0581      2.00000
     55     -70.0465      2.00000
     56     -70.0415      2.00000
     57     -70.0406      2.00000
     58     -70.0386      2.00000
     59     -70.0378      2.00000
     60     -70.0355      2.00000
     61     -70.0337      2.00000
     62     -70.0312      2.00000
     63     -70.0304      2.00000
     64     -70.0284      2.00000
     65     -70.0270      2.00000
     66     -70.0176      2.00000
     67     -70.0036      2.00000
     68     -70.0024      2.00000
     69     -69.9914      2.00000
     70     -69.9870      2.00000
     71     -69.9720      2.00000
     72     -69.9434      2.00000
     73     -35.0268      2.00000
     74     -35.0172      2.00000
     75     -34.9998      2.00000
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     84     -34.9382      2.00000
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    119     -34.6814      2.00000
    120     -34.6781      2.00000
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    145     -34.4743      2.00000
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    147     -34.4696      2.00000
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    150     -34.4631      2.00000
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    198     -34.1803      2.00000
    199     -34.1696      2.00000
    200     -34.1653      2.00000
    201     -34.1630      2.00000
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    217     -34.0886      2.00000
    218     -34.0869      2.00000
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    220     -34.0689      2.00000
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    300      -2.6279      2.00000
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    494       3.4929      2.03320
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    510       3.9058      0.48984
    511       3.9591      0.17374
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    513       3.9991      0.02775
    514       4.0291     -0.03395
    515       4.1378     -0.05721
    516       4.1687     -0.04309
    517       4.2292     -0.01959
    518       4.2761     -0.00888
    519       4.2846     -0.00759
    520       4.3323     -0.00287
    521       4.3952     -0.00065
    522       4.4312     -0.00025
    523       4.5106     -0.00002
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.320   0.000   0.000   9.143   0.000  -0.000
  0.063   0.007   0.000 -28.432   0.001   0.000   9.214  -0.000
 -0.000   0.000   0.000   0.001 -28.321  -0.000  -0.000   9.144
 -0.000  -0.000   9.143   0.000  -0.000   5.410   0.000   0.000
 -0.026  -0.020   0.000   9.214  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.144   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004  -0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.020   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.001   4.309   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.045   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457313.50982457279.82397************    -0.79762     3.56061    -7.60481
  Hartree490494.54964490449.62756************    26.14206     7.34885     7.63412
  E(xc)   -4793.46628 -4793.44434 -4799.03803    -0.21798     0.02683    -0.08308
  Local  ************************992751.87147   -33.96988   -14.44045    -1.75472
  n-local   -94.81216   -94.23270  -133.42183    -0.21970     2.34826    -0.81092
  augment  4736.71453  4736.05391  4719.61275    -0.20532    -0.30797     0.09974
  Kinetic 12687.00231 12681.83347 12674.05852    10.69204     2.19972     2.33254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.6373009    -51.1746750    -26.5755472      1.4236050      0.7358453     -0.1871395
  in kB      -35.3383663    -36.4328716    -18.9199736      1.0135095      0.5238715     -0.1332305
  external PRESSURE =     -30.2304038 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.527E-01 0.108E+00 0.576E+04   -.770E-01 -.289E-01 -.575E+04   0.677E-03 -.635E-02 -.635E+01   0.780E-02 -.458E-01 0.208E-01
   -.432E+02 0.195E+03 -.573E+04   0.427E+02 -.193E+03 0.572E+04   0.582E+00 -.190E+01 0.463E+01   0.109E-01 -.495E-02 -.267E-01
   0.638E+00 -.669E-01 0.258E+04   -.655E+00 0.993E-01 -.258E+04   -.822E-02 0.729E-02 -.531E+00   0.297E-02 -.135E-01 0.695E-01
   -.141E+02 0.126E+02 -.246E+04   0.143E+02 -.128E+02 0.246E+04   -.149E+00 0.288E+00 0.725E+00   0.811E-02 0.556E-02 -.286E-01
   0.442E+01 -.132E+01 -.789E+03   -.434E+01 0.130E+01 0.789E+03   -.742E-01 0.199E-01 -.211E-01   -.306E-02 -.630E-04 -.746E-02
   -.400E+01 0.258E+00 0.896E+03   0.403E+01 -.305E+00 -.896E+03   0.156E-01 0.405E-02 0.356E-01   0.874E-02 0.184E-01 0.229E-01
   -.629E+02 0.359E+02 -.417E+04   0.631E+02 -.361E+02 0.417E+04   -.183E+00 0.159E+00 -.108E+01   0.636E-02 0.191E-02 -.537E-01
   -.442E+00 0.158E-01 0.428E+04   0.395E+00 -.115E+00 -.428E+04   0.145E-02 0.155E-01 0.121E+01   0.411E-01 0.787E-01 0.706E-01
   0.100E+00 -.484E-01 0.576E+04   -.578E-01 -.103E+00 -.575E+04   -.139E-01 0.718E-02 -.632E+01   0.894E-02 0.119E+00 0.119E-01
   -.170E+02 -.119E+03 -.567E+04   0.157E+02 0.119E+03 0.567E+04   0.125E+01 -.550E-03 -.838E-02   -.352E-01 -.717E-02 -.261E-01
   -.745E-01 0.194E+00 0.258E+04   0.777E-01 -.217E+00 -.258E+04   0.127E-01 0.869E-02 -.530E+00   0.407E-02 0.386E-01 0.279E-01
   -.153E+02 -.155E+02 -.248E+04   0.154E+02 0.157E+02 0.248E+04   -.133E+00 -.215E+00 0.155E+00   0.946E-02 -.502E-02 -.167E-01
   -.777E+01 -.103E+01 -.779E+03   0.772E+01 0.107E+01 0.779E+03   0.561E-01 -.409E-01 -.658E-01   0.482E-02 -.248E-02 -.104E-01
   -.413E+01 -.603E+00 0.895E+03   0.413E+01 0.626E+00 -.895E+03   0.185E-01 -.189E-01 0.446E-01   0.694E-02 0.451E-02 -.706E-02
   0.575E+02 0.254E+01 -.408E+04   -.576E+02 -.230E+01 0.408E+04   0.130E-02 -.237E+00 -.121E+01   0.352E-01 -.257E-02 -.621E-01
   -.466E+00 -.130E+00 0.428E+04   0.420E+00 0.692E-01 -.428E+04   0.830E-03 0.581E-03 0.120E+01   0.420E-01 0.468E-01 -.366E-01
   0.201E-01 -.770E-01 0.576E+04   -.654E-01 0.132E+00 -.575E+04   0.630E-02 0.281E-02 -.635E+01   0.746E-02 -.735E-01 0.593E-02
   -.158E+02 -.609E+02 -.575E+04   0.160E+02 0.608E+02 0.574E+04   -.810E-01 0.825E-01 0.807E+01   0.325E-01 0.193E-01 -.246E-01
   0.204E+00 -.156E+00 0.258E+04   -.206E+00 0.173E+00 -.258E+04   -.251E-02 -.104E-01 -.516E+00   0.345E-02 -.259E-01 -.149E-02
   -.141E+02 0.370E+01 -.245E+04   0.142E+02 -.384E+01 0.245E+04   -.598E-01 0.137E+00 0.114E+01   0.230E-02 -.900E-02 -.296E-01
   0.271E+01 0.329E+01 -.792E+03   -.271E+01 -.327E+01 0.792E+03   0.193E-01 -.363E-01 -.833E-01   0.181E-02 -.617E-03 -.174E-01
   -.473E+01 0.138E+01 0.902E+03   0.476E+01 -.138E+01 -.902E+03   0.183E-01 -.310E-01 -.269E-01   0.564E-02 -.189E-01 0.978E-02
   0.831E+01 -.454E+02 -.421E+04   -.804E+01 0.452E+02 0.421E+04   -.232E+00 0.170E+00 -.106E+01   0.907E-02 -.486E-02 -.476E-01
   -.465E+00 0.781E-01 0.428E+04   0.429E+00 0.418E-01 -.428E+04   0.170E-02 0.430E-02 0.125E+01   0.392E-01 -.125E+00 0.291E-01
   -.157E+00 0.118E+00 0.576E+04   0.137E+00 -.375E-01 -.575E+04   0.543E-02 -.655E-02 -.635E+01   0.281E-01 -.442E-01 0.178E-01
   -.603E+02 -.541E+02 -.572E+04   0.597E+02 0.529E+02 0.571E+04   0.622E+00 0.123E+01 0.646E+01   -.141E-01 -.286E-01 -.294E-01
   -.148E+01 0.524E-01 0.258E+04   0.147E+01 -.347E-01 -.258E+04   0.199E-01 -.145E-03 -.484E+00   0.117E-01 -.111E-01 0.480E-01
   -.392E+01 -.520E+01 -.247E+04   0.400E+01 0.556E+01 0.247E+04   -.607E-01 -.350E+00 0.799E+00   -.146E-01 0.423E-02 -.359E-01
   -.104E+02 0.354E+00 -.804E+03   0.103E+02 -.352E+00 0.804E+03   0.305E-01 0.123E-02 -.661E-01   0.102E-01 0.663E-02 -.275E-03
   -.880E+00 0.175E+01 0.895E+03   0.898E+00 -.180E+01 -.895E+03   -.113E-01 0.307E-01 0.747E-01   -.130E-02 0.136E-01 0.181E-01
   0.555E+02 0.299E+02 -.425E+04   -.557E+02 -.301E+02 0.425E+04   0.196E+00 0.304E+00 -.987E+00   -.392E-02 -.402E-02 -.220E-01
   -.149E+00 0.128E+00 0.428E+04   0.151E+00 -.202E+00 -.428E+04   -.229E-02 -.861E-02 0.123E+01   -.948E-02 0.811E-01 0.470E-01
   -.195E+00 -.125E-01 0.576E+04   0.109E+00 -.104E+00 -.575E+04   0.182E-01 -.561E-02 -.632E+01   0.314E-01 0.122E+00 0.739E-02
   -.472E+02 -.387E+01 -.548E+04   0.474E+02 0.345E+01 0.548E+04   -.157E+00 0.353E+00 0.216E+01   0.164E-01 0.364E-01 -.276E-01
   -.901E+00 0.121E-01 0.258E+04   0.885E+00 -.338E-01 -.258E+04   -.173E-01 -.176E-02 -.519E+00   0.108E-01 0.365E-01 0.510E-02
   0.217E+00 -.627E+01 -.249E+04   0.228E-01 0.613E+01 0.249E+04   -.183E+00 0.153E+00 -.373E+00   -.204E-01 -.322E-02 -.361E-01
   -.254E+00 -.515E+01 -.791E+03   0.310E+00 0.516E+01 0.791E+03   -.737E-01 -.714E-02 0.545E-01   0.365E-02 -.250E-02 -.351E-02
   -.714E+00 -.151E+01 0.894E+03   0.779E+00 0.147E+01 -.894E+03   -.905E-02 0.240E-01 0.670E-01   -.255E-02 0.837E-03 -.120E-01
   -.498E+02 -.149E+02 -.415E+04   0.500E+02 0.155E+02 0.416E+04   -.182E+00 -.571E+00 -.123E+01   -.155E-01 0.370E-03 -.708E-01
   -.981E-01 -.164E+00 0.428E+04   0.108E+00 0.123E+00 -.428E+04   0.198E-02 0.101E-01 0.123E+01   -.844E-02 0.462E-01 -.658E-01
   -.121E+00 -.104E+00 0.576E+04   0.125E+00 0.142E+00 -.575E+04   -.104E-01 0.936E-02 -.633E+01   0.312E-01 -.778E-01 0.117E-02
   0.152E+03 0.490E+02 -.573E+04   -.150E+03 -.474E+02 0.572E+04   -.157E+01 -.152E+01 0.549E+01   -.198E-01 -.609E-02 -.340E-01
   -.130E+01 -.184E+00 0.258E+04   0.128E+01 0.211E+00 -.258E+04   0.158E-01 -.927E-02 -.503E+00   0.910E-02 -.259E-01 -.245E-01
   0.184E+02 0.104E+02 -.250E+04   -.188E+02 -.105E+02 0.250E+04   0.332E+00 0.114E+00 0.511E+00   0.237E-02 -.312E-02 -.212E-01
   -.115E+02 0.372E+01 -.804E+03   0.115E+02 -.371E+01 0.804E+03   -.229E-01 -.209E-01 0.584E-01   0.261E-02 -.836E-02 -.130E-01
   -.230E+01 -.200E+00 0.890E+03   0.231E+01 0.235E+00 -.890E+03   0.758E-02 -.397E-01 0.135E+00   -.345E-02 -.121E-01 0.534E-02
   -.522E+01 -.261E+02 -.427E+04   0.544E+01 0.254E+02 0.427E+04   -.216E+00 0.626E+00 -.112E+01   0.129E-01 0.123E-01 -.570E-01
   -.175E+00 0.545E-01 0.428E+04   0.185E+00 0.788E-01 -.428E+04   0.553E-02 -.197E-02 0.120E+01   -.803E-02 -.127E+00 0.388E-02
   0.104E+00 0.657E-01 0.576E+04   -.604E-01 -.467E-01 -.575E+04   -.286E-02 0.632E-02 -.632E+01   -.359E-01 -.459E-01 0.179E-01
   0.107E+03 -.106E+03 -.575E+04   -.106E+03 0.105E+03 0.575E+04   -.119E+01 0.140E+01 0.550E+01   0.688E-02 0.937E-02 -.289E-01
   0.888E+00 0.520E+00 0.258E+04   -.888E+00 -.543E+00 -.258E+04   0.245E-02 -.141E-01 -.496E+00   -.153E-01 -.115E-01 0.530E-01
   0.225E+02 -.821E+01 -.246E+04   -.227E+02 0.842E+01 0.246E+04   0.119E+00 -.222E+00 0.932E+00   0.355E-02 0.235E-02 -.376E-01
   0.631E+01 0.743E+01 -.794E+03   -.634E+01 -.739E+01 0.794E+03   0.289E-01 -.594E-01 -.773E-02   -.819E-02 0.181E-02 -.740E-02
   0.513E+01 0.161E+01 0.897E+03   -.516E+01 -.162E+01 -.897E+03   0.221E-02 -.670E-02 0.270E-01   -.449E-02 0.123E-01 0.258E-01
   0.322E+01 -.830E+02 -.411E+04   -.325E+01 0.833E+02 0.411E+04   0.283E-01 -.397E+00 -.120E+01   -.127E-01 -.142E-01 -.419E-01
   0.600E+00 0.131E+00 0.428E+04   -.547E+00 -.197E+00 -.428E+04   -.122E-01 -.188E-02 0.123E+01   -.315E-01 0.781E-01 0.774E-01
   0.102E+00 -.471E-01 0.576E+04   -.511E-01 -.114E+00 -.575E+04   -.717E-02 0.173E-01 -.637E+01   -.403E-01 0.123E+00 0.800E-02
   0.637E+02 0.840E+01 -.572E+04   -.630E+02 -.853E+01 0.571E+04   -.709E+00 0.189E+00 0.703E+01   0.478E-01 0.310E-01 0.506E-02
   0.880E+00 0.253E+00 0.258E+04   -.864E+00 -.290E+00 -.258E+04   -.368E-02 0.188E-02 -.510E+00   -.155E-01 0.368E-01 0.911E-02
   0.165E+02 -.302E+01 -.245E+04   -.168E+02 0.290E+01 0.245E+04   0.306E+00 0.159E+00 0.782E+00   0.114E-01 -.249E-02 -.467E-01
   0.487E+01 0.321E+01 -.809E+03   -.489E+01 -.320E+01 0.809E+03   0.451E-01 -.566E-02 -.238E-01   -.135E-01 -.388E-02 -.168E-01
   0.528E+01 -.950E+00 0.900E+03   -.530E+01 0.905E+00 -.900E+03   -.430E-01 0.203E-01 0.257E-01   -.146E-02 0.458E-02 -.880E-02
   -.200E+02 0.645E+02 -.434E+04   0.195E+02 -.638E+02 0.434E+04   0.587E+00 -.680E+00 -.104E+01   -.233E-01 -.186E-01 -.728E-01
   0.562E+00 -.128E+00 0.428E+04   -.529E+00 0.874E-01 -.428E+04   0.755E-02 0.645E-02 0.123E+01   -.336E-01 0.482E-01 -.304E-01
   0.898E-01 -.329E-01 0.576E+04   -.602E-01 0.160E+00 -.575E+04   0.281E-02 -.155E-01 -.631E+01   -.386E-01 -.771E-01 0.167E-02
   -.133E+03 0.103E+03 -.575E+04   0.132E+03 -.101E+03 0.574E+04   0.147E+01 -.147E+01 0.470E+01   -.109E-01 -.450E-01 -.333E-01
   0.112E+01 -.682E+00 0.258E+04   -.112E+01 0.704E+00 -.258E+04   0.548E-03 0.230E-01 -.502E+00   -.130E-01 -.257E-01 -.230E-01
   -.357E+01 0.101E+02 -.247E+04   0.386E+01 -.103E+02 0.247E+04   -.246E+00 0.123E+00 0.659E+00   -.626E-02 -.424E-02 -.246E-01
   0.913E+01 -.682E+01 -.798E+03   -.914E+01 0.675E+01 0.798E+03   0.265E-01 0.565E-01 0.784E-01   -.592E-02 0.229E-02 -.127E-01
   0.635E+01 -.124E+01 0.894E+03   -.635E+01 0.126E+01 -.894E+03   -.281E-01 -.126E-01 0.636E-01   -.639E-03 -.147E-01 0.144E-01
   0.220E+01 0.309E+02 -.421E+04   -.239E+01 -.314E+02 0.421E+04   0.245E+00 0.511E+00 -.123E+01   -.220E-01 0.401E-01 -.392E-01
   0.655E+00 0.228E-01 0.428E+04   -.612E+00 0.111E+00 -.428E+04   -.120E-01 -.150E-02 0.120E+01   -.311E-01 -.126E+00 0.347E-01
   0.640E+01 -.154E+02 -.426E+03   -.647E+01 0.160E+02 0.428E+03   0.424E-01 -.550E+00 -.191E+01   -.738E-03 -.109E-02 -.171E-02
   -.308E+02 0.493E+02 -.381E+03   0.339E+02 -.545E+02 0.385E+03   -.294E+01 0.504E+01 -.425E+01   0.956E-04 -.452E-04 0.868E-03
   0.458E+02 -.362E+02 -.382E+03   -.506E+02 0.396E+02 0.385E+03   0.498E+01 -.351E+01 -.335E+01   0.191E-03 0.490E-03 0.716E-03
   -.174E+02 -.972E+00 -.196E+04   0.221E+02 0.516E+01 0.195E+04   -.513E+01 -.392E+01 0.130E+02   0.547E-02 -.598E-03 0.704E-03
 -----------------------------------------------------------------------------------------------
   0.263E+01 0.460E+01 0.823E+01   0.785E-12 -.931E-12 -.546E-11   -.264E+01 -.458E+01 -.758E+01   0.198E-01 -.159E-02 -.604E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.015827      0.026614      1.644837
      2.30865      2.64260     17.83735         0.057773      0.072682      0.004730
      0.79509      0.79509      9.97546        -0.021520      0.025996      0.022127
      2.39280      2.38017     14.73668         0.012525      0.053459      0.060761
      0.80109      0.78926     13.15548         0.000824      0.001308     -0.019705
      2.38528      2.38528     11.56565         0.052050     -0.024697      0.062771
      0.84802      0.75171     16.33128        -0.033311      0.011175     -0.010193
      2.38528      2.38528      8.38528        -0.004138     -0.004832     -1.647825
      0.79509      3.97546      6.79509         0.037462     -0.025450      1.645308
      2.26285      5.37285     17.93821        -0.103271     -0.051571      0.103340
      0.79509      3.97546      9.97546         0.019811      0.023855     -0.061609
      2.39152      5.56046     14.74800         0.036309      0.006745      0.040525
      0.78940      3.97732     13.15103         0.011486      0.003092     -0.029909
      2.38528      5.56565     11.56565         0.022425      0.008555      0.070095
      0.74023      3.96890     16.30672        -0.047800      0.004876     -0.031907
      2.38528      5.56565      8.38528        -0.003238     -0.013744     -1.631814
      0.79509      7.15583      6.79509        -0.031555     -0.015514      1.633858
      2.35460      8.63161     17.78639         0.082008     -0.014136     -0.041400
      0.79509      7.15583      9.97546        -0.001170     -0.020196      0.052976
      2.39753      8.71675     14.69963         0.013955     -0.015472      0.011637
      0.79350      7.15490     13.15565         0.018366     -0.022924      0.001391
      2.38528      8.74602     11.56565         0.047118     -0.055516     -0.219028
      0.80855      7.14616     16.35817         0.048226     -0.021700      0.023403
      2.38528      8.74602      8.38528         0.004426     -0.001450     -1.656681
      3.97546      0.79509      6.79509         0.013704      0.029252      1.637008
      5.39538      2.21580     17.81581         0.004379     -0.026622     -0.001197
      3.97546      0.79509      9.97546         0.023521      0.006249      0.084870
      5.55600      2.39577     14.73724         0.000203      0.011311      0.058210
      3.97943      0.78706     13.16362        -0.026796      0.009082      0.000581
      5.56565      2.38528     11.56565         0.005340     -0.003674     -0.031655
      3.93830      0.74072     16.38081        -0.002781      0.052352     -0.039984
      5.56565      2.38528      8.38528        -0.009800     -0.001966     -1.674348
      3.97546      3.97546      6.79509        -0.036866     -0.000644      1.640853
      5.54711      5.59319     17.91804        -0.018658     -0.022973      0.042318
      3.97546      3.97546      9.97546        -0.022926      0.012919     -0.043166
      5.57208      5.56593     14.75731         0.036247      0.003471     -0.057098
      3.98017      3.97491     13.15727        -0.013687      0.005784      0.020601
      5.56565      5.56565     11.56565         0.053155     -0.011089     -0.010431
      3.98978      3.97034     16.35673         0.017274      0.030029      0.028700
      5.56565      5.56565      8.38528         0.003372      0.015458     -1.639470
      3.97546      7.15583      6.79509         0.024971     -0.031071      1.643017
      5.82178      8.87556     17.85662        -0.059110     -0.011739     -0.049391
      3.97546      7.15583      9.97546         0.002188     -0.008370      0.047921
      5.57399      8.73663     14.77406        -0.045600      0.001948     -0.011328
      3.98275      7.15195     13.16116        -0.017209     -0.018865      0.026878
      5.56565      8.74602     11.56565         0.016843     -0.017688      0.132428
      3.98137      7.13470     16.41024         0.017497     -0.031467      0.015381
      5.56565      8.74602      8.38528         0.007945      0.003797     -1.632799
      7.15583      0.79509      6.79509         0.005206     -0.020813      1.652631
      8.98011      2.18305     17.84195        -0.086009      0.010249     -0.030924
      7.15583      0.79509      9.97546        -0.013450     -0.048669     -0.031494
      8.75076      2.39024     14.72504        -0.035781     -0.014110      0.024626
      7.15232      0.80141     13.16444        -0.009289     -0.009823     -0.060915
      8.74602      2.38528     11.56565        -0.036536     -0.006662     -0.050868
      7.15524      0.87046     16.32606        -0.020641     -0.032034     -0.003476
      8.74602      2.38528      8.38528         0.008846      0.010063     -1.685660
      7.15583      3.97546      6.79509         0.003395     -0.020683      1.652956
      8.85060      5.60820     17.77769         0.093348      0.090963     -0.026332
      7.15583      3.97546      9.97546        -0.002644      0.001944      0.185759
      8.73046      5.56525     14.72357        -0.027984      0.028650     -0.001384
      7.14838      3.98050     13.16925         0.006115     -0.006831     -0.009874
      8.74602      5.56565     11.56565        -0.070239     -0.020220     -0.112540
      7.13339      4.00098     16.43762         0.032555     -0.025605      0.010858
      8.74602      5.56565      8.38528         0.007423      0.013335     -1.643374
      7.15583      7.15583      6.79509        -0.006233      0.034521      1.644409
      8.58368      8.94116     17.84980        -0.008860     -0.068272      0.000851
      7.15583      7.15583      9.97546        -0.007278      0.018530     -0.030478
      8.74230      8.74641     14.74666         0.036940     -0.023351      0.015528
      7.15385      7.15594     13.16278         0.008272     -0.007115     -0.027566
      8.74602      8.74602     11.56565        -0.036028     -0.009803      0.101447
      7.17959      7.14884     16.38497         0.036987      0.046973     -0.061254
      8.74602      8.74602      8.38528        -0.000278      0.006227     -1.638199
      2.27267      5.89686     19.63942        -0.029443      0.099016     -0.010861
      5.80426      4.78333     20.48624         0.201141     -0.111133      0.131637
      4.66373      6.00484     20.39157         0.146929     -0.150676     -0.124417
      5.39584      5.49012     19.87865        -0.372604      0.268688     -0.086672
 -----------------------------------------------------------------------------------
    total drift:                                0.005509      0.015346      0.043420


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7112122203 eV

  energy  without entropy=     -906.7634571346  energy(sigma->0) =     -906.72862719
 
 d Force = 0.2730154E-02[ 0.107E-02, 0.439E-02]  d Energy = 0.2789427E-02-0.593E-04
 d Force = 0.1533198E+03[ 0.153E+03, 0.153E+03]  d Ewald  = 0.1533198E+03 0.221E-04


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




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




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




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



 eigenvalue-minimisations  : 47236
 total energy-change (2. order) : 0.1255560E-01  (-0.1239394E+00)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8076509 magnetization 

  free energy =  -0.906698650770E+03  energy without entropy=  -0.906750658201E+03


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




----------------------------------------- Iteration   35(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49264
 total energy-change (2. order) :-0.1935005E-01  (-0.2128519E-01)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8067816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  0.7685

  free energy =  -0.906718000819E+03  energy without entropy=  -0.906771549930E+03


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




----------------------------------------- Iteration   35(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64416
 total energy-change (2. order) :-0.7950308E-02  (-0.2419903E-02)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8064265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4679
  0.8067  0.1292

  free energy =  -0.906725951127E+03  energy without entropy=  -0.906769749886E+03


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




----------------------------------------- Iteration   35(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63368
 total energy-change (2. order) : 0.8055869E-02  (-0.1687441E-02)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8059679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.9045  0.9045  0.0893

  free energy =  -0.906717895258E+03  energy without entropy=  -0.906770738704E+03


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




----------------------------------------- Iteration   35(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59248
 total energy-change (2. order) :-0.4234456E-04  (-0.2376093E-03)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8093375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  1.8282  0.9583  0.0884  0.2586

  free energy =  -0.906717937602E+03  energy without entropy=  -0.906769941270E+03


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




----------------------------------------- Iteration   35(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57288
 total energy-change (2. order) : 0.1869882E-03  (-0.1483097E-03)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8075906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  1.9949  0.9326  0.3915  0.0887  0.2412

  free energy =  -0.906717750614E+03  energy without entropy=  -0.906769986539E+03


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




----------------------------------------- Iteration   35(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56416
 total energy-change (2. order) : 0.7307981E-04  (-0.4184313E-04)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8082565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7336
  1.9857  0.8682  0.8682  0.0887  0.2390  0.3521

  free energy =  -0.906717677534E+03  energy without entropy=  -0.906769815340E+03


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




----------------------------------------- Iteration   35(   8)  ---------------------------------------



 eigenvalue-minimisations  : 50464
 total energy-change (2. order) : 0.8998322E-06  (-0.1154410E-04)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8078113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.0459  1.1441  1.1441  0.4531  0.0887  0.2749  0.2317

  free energy =  -0.906717676635E+03  energy without entropy=  -0.906769837033E+03


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




----------------------------------------- Iteration   35(   9)  ---------------------------------------



 eigenvalue-minimisations  : 44360
 total energy-change (2. order) : 0.1228284E-04  (-0.5367908E-05)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8078710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3185  1.2332  1.2332  0.6571  0.0887  0.3832  0.2328  0.2683

  free energy =  -0.906717664352E+03  energy without entropy=  -0.906769828043E+03


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




----------------------------------------- Iteration   35(  10)  ---------------------------------------



 eigenvalue-minimisations  : 31752
 total energy-change (2. order) : 0.4304457E-06  (-0.1509768E-05)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8078710 magnetization 

  free energy =  -0.906717663921E+03  energy without entropy=  -0.906769820726E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1397       2 -68.1331       3 -68.2167       4 -68.2418       5 -68.2024
       6 -68.1858       7 -68.1074       8 -68.1028       9 -68.1469      10 -68.0216
      11 -68.2222      12 -68.2234      13 -68.1987      14 -68.1718      15 -68.0606
      16 -68.1082      17 -68.1410      18 -68.1381      19 -68.2168      20 -68.2137
      21 -68.1961      22 -68.1813      23 -68.0885      24 -68.1004      25 -68.1393
      26 -68.0858      27 -68.2169      28 -68.2360      29 -68.1960      30 -68.1870
      31 -68.1223      32 -68.1034      33 -68.1471      34 -68.2299      35 -68.2224
      36 -68.2127      37 -68.2091      38 -68.1759      39 -68.0817      40 -68.1066
      41 -68.1442      42 -68.1579      43 -68.2232      44 -68.2580      45 -68.2047
      46 -68.1841      47 -68.1171      48 -68.1080      49 -68.1505      50 -68.0773
      51 -68.2273      52 -68.2222      53 -68.2169      54 -68.1859      55 -68.0861
      56 -68.1015      57 -68.1372      58 -68.0929      59 -68.2086      60 -68.2243
      61 -68.1915      62 -68.1760      63 -68.1215      64 -68.1042      65 -68.1464
      66 -68.1456      67 -68.2255      68 -68.2419      69 -68.2139      70 -68.1856
      71 -68.1162      72 -68.1057      73 -31.5276      74 -35.9511      75 -35.7730
      76 -65.5480
 
 
 
 E-fermi :   3.8424     XC(G=0):  -8.0236     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2620      2.00000
      2     -70.2276      2.00000
      3     -70.2177      2.00000
      4     -70.2120      2.00000
      5     -70.2082      2.00000
      6     -70.2056      2.00000
      7     -70.1958      2.00000
      8     -70.1933      2.00000
      9     -70.1902      2.00000
     10     -70.1893      2.00000
     11     -70.1860      2.00000
     12     -70.1851      2.00000
     13     -70.1827      2.00000
     14     -70.1782      2.00000
     15     -70.1758      2.00000
     16     -70.1737      2.00000
     17     -70.1723      2.00000
     18     -70.1684      2.00000
     19     -70.1669      2.00000
     20     -70.1629      2.00000
     21     -70.1546      2.00000
     22     -70.1520      2.00000
     23     -70.1481      2.00000
     24     -70.1470      2.00000
     25     -70.1442      2.00000
     26     -70.1434      2.00000
     27     -70.1417      2.00000
     28     -70.1388      2.00000
     29     -70.1351      2.00000
     30     -70.1203      2.00000
     31     -70.1192      2.00000
     32     -70.1164      2.00000
     33     -70.1153      2.00000
     34     -70.1149      2.00000
     35     -70.1090      2.00000
     36     -70.1060      2.00000
     37     -70.1057      2.00000
     38     -70.1036      2.00000
     39     -70.1024      2.00000
     40     -70.0996      2.00000
     41     -70.0968      2.00000
     42     -70.0908      2.00000
     43     -70.0877      2.00000
     44     -70.0867      2.00000
     45     -70.0840      2.00000
     46     -70.0820      2.00000
     47     -70.0742      2.00000
     48     -70.0736      2.00000
     49     -70.0733      2.00000
     50     -70.0707      2.00000
     51     -70.0698      2.00000
     52     -70.0675      2.00000
     53     -70.0612      2.00000
     54     -70.0572      2.00000
     55     -70.0459      2.00000
     56     -70.0409      2.00000
     57     -70.0402      2.00000
     58     -70.0383      2.00000
     59     -70.0374      2.00000
     60     -70.0350      2.00000
     61     -70.0332      2.00000
     62     -70.0306      2.00000
     63     -70.0300      2.00000
     64     -70.0280      2.00000
     65     -70.0271      2.00000
     66     -70.0171      2.00000
     67     -70.0036      2.00000
     68     -70.0019      2.00000
     69     -69.9903      2.00000
     70     -69.9862      2.00000
     71     -69.9716      2.00000
     72     -69.9449      2.00000
     73     -35.0264      2.00000
     74     -35.0162      2.00000
     75     -34.9997      2.00000
     76     -34.9929      2.00000
     77     -34.9638      2.00000
     78     -34.9610      2.00000
     79     -34.9543      2.00000
     80     -34.9480      2.00000
     81     -34.9445      2.00000
     82     -34.9422      2.00000
     83     -34.9394      2.00000
     84     -34.9378      2.00000
     85     -34.9125      2.00000
     86     -34.8998      2.00000
     87     -34.8947      2.00000
     88     -34.8867      2.00000
     89     -34.8674      2.00000
     90     -34.8511      2.00000
     91     -34.8421      2.00000
     92     -34.8320      2.00000
     93     -34.8294      2.00000
     94     -34.8217      2.00000
     95     -34.8184      2.00000
     96     -34.8181      2.00000
     97     -34.8121      2.00000
     98     -34.8087      2.00000
     99     -34.8043      2.00000
    100     -34.8009      2.00000
    101     -34.7998      2.00000
    102     -34.7974      2.00000
    103     -34.7963      2.00000
    104     -34.7951      2.00000
    105     -34.7927      2.00000
    106     -34.7822      2.00000
    107     -34.7771      2.00000
    108     -34.7700      2.00000
    109     -34.7610      2.00000
    110     -34.7584      2.00000
    111     -34.7548      2.00000
    112     -34.7488      2.00000
    113     -34.7293      2.00000
    114     -34.7177      2.00000
    115     -34.7132      2.00000
    116     -34.7111      2.00000
    117     -34.6961      2.00000
    118     -34.6884      2.00000
    119     -34.6808      2.00000
    120     -34.6778      2.00000
    121     -34.6739      2.00000
    122     -34.6717      2.00000
    123     -34.6687      2.00000
    124     -34.6636      2.00000
    125     -34.6564      2.00000
    126     -34.6546      2.00000
    127     -34.6536      2.00000
    128     -34.6420      2.00000
    129     -34.6109      2.00000
    130     -34.6040      2.00000
    131     -34.5954      2.00000
    132     -34.5872      2.00000
    133     -34.5783      2.00000
    134     -34.5714      2.00000
    135     -34.5668      2.00000
    136     -34.5597      2.00000
    137     -34.5572      2.00000
    138     -34.5502      2.00000
    139     -34.5394      2.00000
    140     -34.5106      2.00000
    141     -34.4821      2.00000
    142     -34.4801      2.00000
    143     -34.4792      2.00000
    144     -34.4778      2.00000
    145     -34.4739      2.00000
    146     -34.4716      2.00000
    147     -34.4694      2.00000
    148     -34.4675      2.00000
    149     -34.4646      2.00000
    150     -34.4627      2.00000
    151     -34.4615      2.00000
    152     -34.4603      2.00000
    153     -34.4590      2.00000
    154     -34.4526      2.00000
    155     -34.4493      2.00000
    156     -34.4453      2.00000
    157     -34.4425      2.00000
    158     -34.4338      2.00000
    159     -34.4315      2.00000
    160     -34.4269      2.00000
    161     -34.4242      2.00000
    162     -34.4164      2.00000
    163     -34.4118      2.00000
    164     -34.4000      2.00000
    165     -34.3952      2.00000
    166     -34.3931      2.00000
    167     -34.3867      2.00000
    168     -34.3586      2.00000
    169     -34.3505      2.00000
    170     -34.3410      2.00000
    171     -34.3249      2.00000
    172     -34.3239      2.00000
    173     -34.3207      2.00000
    174     -34.3201      2.00000
    175     -34.3094      2.00000
    176     -34.3070      2.00000
    177     -34.2960      2.00000
    178     -34.2883      2.00000
    179     -34.2878      2.00000
    180     -34.2824      2.00000
    181     -34.2798      2.00000
    182     -34.2767      2.00000
    183     -34.2731      2.00000
    184     -34.2709      2.00000
    185     -34.2691      2.00000
    186     -34.2580      2.00000
    187     -34.2522      2.00000
    188     -34.2450      2.00000
    189     -34.2400      2.00000
    190     -34.2359      2.00000
    191     -34.2318      2.00000
    192     -34.2292      2.00000
    193     -34.2239      2.00000
    194     -34.2102      2.00000
    195     -34.2067      2.00000
    196     -34.2012      2.00000
    197     -34.1995      2.00000
    198     -34.1803      2.00000
    199     -34.1697      2.00000
    200     -34.1653      2.00000
    201     -34.1637      2.00000
    202     -34.1614      2.00000
    203     -34.1584      2.00000
    204     -34.1574      2.00000
    205     -34.1520      2.00000
    206     -34.1462      2.00000
    207     -34.1358      2.00000
    208     -34.1309      2.00000
    209     -34.1295      2.00000
    210     -34.1271      2.00000
    211     -34.1164      2.00000
    212     -34.1131      2.00000
    213     -34.1079      2.00000
    214     -34.0926      2.00000
    215     -34.0901      2.00000
    216     -34.0895      2.00000
    217     -34.0883      2.00000
    218     -34.0870      2.00000
    219     -34.0770      2.00000
    220     -34.0691      2.00000
    221     -34.0670      2.00000
    222     -34.0661      2.00000
    223     -34.0635      2.00000
    224     -34.0562      2.00000
    225     -34.0543      2.00000
    226     -34.0532      2.00000
    227     -34.0468      2.00000
    228     -34.0416      2.00000
    229     -34.0402      2.00000
    230     -34.0392      2.00000
    231     -34.0364      2.00000
    232     -34.0327      2.00000
    233     -34.0243      2.00000
    234     -34.0203      2.00000
    235     -34.0177      2.00000
    236     -34.0081      2.00000
    237     -34.0068      2.00000
    238     -34.0003      2.00000
    239     -34.0002      2.00000
    240     -33.9981      2.00000
    241     -33.9963      2.00000
    242     -33.9952      2.00000
    243     -33.9950      2.00000
    244     -33.9945      2.00000
    245     -33.9944      2.00000
    246     -33.9927      2.00000
    247     -33.9616      2.00000
    248     -33.9594      2.00000
    249     -33.9557      2.00000
    250     -33.9508      2.00000
    251     -33.9499      2.00000
    252     -33.9493      2.00000
    253     -33.9489      2.00000
    254     -33.9484      2.00000
    255     -33.9380      2.00000
    256     -33.9368      2.00000
    257     -33.9293      2.00000
    258     -33.9243      2.00000
    259     -33.9176      2.00000
    260     -33.9108      2.00000
    261     -33.9067      2.00000
    262     -33.9053      2.00000
    263     -33.9013      2.00000
    264     -33.8949      2.00000
    265     -33.8929      2.00000
    266     -33.8869      2.00000
    267     -33.8839      2.00000
    268     -33.8751      2.00000
    269     -33.8727      2.00000
    270     -33.8709      2.00000
    271     -33.8635      2.00000
    272     -33.8479      2.00000
    273     -33.8462      2.00000
    274     -33.8447      2.00000
    275     -33.8363      2.00000
    276     -33.8350      2.00000
    277     -33.8344      2.00000
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    279     -33.8273      2.00000
    280     -33.8228      2.00000
    281     -33.8099      2.00000
    282     -33.7979      2.00000
    283     -33.7904      2.00000
    284     -33.7871      2.00000
    285     -33.7774      2.00000
    286     -33.7626      2.00000
    287     -33.7459      2.00000
    288     -33.7436      2.00000
    289     -12.8935      2.00000
    290      -5.2963      2.00000
    291      -4.4104      2.00000
    292      -4.2035      2.00000
    293      -3.1492      2.00000
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 k-point    13 :      -0.4000    0.4000    0.0000
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     12     -70.1750      2.00000
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 k-point    37 :      -0.4000   -0.4000    0.3333
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 k-point    38 :       0.4000   -0.4000    0.3333
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    600       6.3308     -0.00000
    601       6.3415     -0.00000
    602       6.3637     -0.00000
    603       6.3747     -0.00000
    604       6.3875     -0.00000
    605       6.4036     -0.00000
    606       6.4142     -0.00000
    607       6.4325     -0.00000
    608       6.5223     -0.00000
    609       6.5466     -0.00000
    610       6.5652     -0.00000
    611       6.5757     -0.00000
    612       6.6183     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.143   0.000  -0.000
  0.063   0.007  -0.000 -28.431   0.000   0.000   9.214  -0.000
 -0.000   0.000   0.000   0.000 -28.320  -0.000  -0.000   9.143
 -0.000  -0.000   9.143   0.000  -0.000   5.411   0.000   0.000
 -0.026  -0.020   0.000   9.214  -0.000   0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000   0.000  -0.030   0.000  -0.000  -0.000  -0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
  0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021  -0.000  -0.003   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004  -0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.003   0.000   4.021   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.001   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
 -0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457178.70265457143.99912************    -2.50046     3.88279    -9.70972
  Hartree490362.88747490318.29139************    24.85592     7.14166     6.78883
  E(xc)   -4793.42353 -4793.40691 -4798.99988    -0.21966     0.02849    -0.08551
  Local  ************************992485.67240   -31.00831   -14.36655     1.04343
  n-local   -94.82111   -94.28796  -133.53009    -0.22051     2.34839    -0.87250
  augment  4736.73966  4736.08002  4719.61645    -0.19685    -0.31007     0.12210
  Kinetic 12686.78968 12681.83833 12673.74470    10.80822     2.14201     2.35809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.7345986    -51.3848652    -26.8666066      1.5183401      0.8667124     -0.3552893
  in kB      -35.4076356    -36.5825126    -19.1271879      1.0809544      0.6170400     -0.2529417
  external PRESSURE =     -30.3724454 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.409E-01 0.580E-01 0.576E+04   -.603E-01 -.213E-01 -.575E+04   0.383E-03 -.634E-02 -.635E+01   0.436E-02 -.458E-02 0.965E-02
   -.427E+02 0.195E+03 -.572E+04   0.422E+02 -.193E+03 0.572E+04   0.571E+00 -.191E+01 0.463E+01   -.875E-02 0.743E-02 0.380E-02
   0.495E+00 -.143E+00 0.258E+04   -.507E+00 0.164E+00 -.258E+04   -.849E-02 0.719E-02 -.530E+00   0.676E-03 -.225E-02 -.514E-02
   -.142E+02 0.128E+02 -.246E+04   0.144E+02 -.130E+02 0.246E+04   -.153E+00 0.289E+00 0.719E+00   -.661E-02 -.210E-02 -.116E-01
   0.388E+01 -.189E+01 -.788E+03   -.380E+01 0.188E+01 0.788E+03   -.730E-01 0.199E-01 -.117E-01   0.246E-02 -.473E-02 -.161E-01
   -.455E+01 0.288E+00 0.895E+03   0.459E+01 -.318E+00 -.895E+03   0.157E-01 0.198E-02 0.374E-01   -.144E-02 -.202E-04 -.182E-01
   -.635E+02 0.358E+02 -.417E+04   0.636E+02 -.359E+02 0.417E+04   -.161E+00 0.160E+00 -.108E+01   0.115E-01 -.863E-02 -.171E-02
   -.474E+00 0.577E-01 0.428E+04   0.465E+00 -.863E-01 -.428E+04   0.222E-02 0.162E-01 0.121E+01   0.287E-02 0.949E-02 0.472E-02
   0.921E-01 0.550E-01 0.576E+04   -.426E-01 -.998E-01 -.575E+04   -.145E-01 0.692E-02 -.632E+01   0.283E-02 0.158E-01 0.849E-02
   -.212E+02 -.118E+03 -.567E+04   0.198E+02 0.118E+03 0.567E+04   0.129E+01 -.131E-02 -.464E-02   -.122E-01 0.793E-02 -.450E-03
   -.173E+00 0.187E+00 0.258E+04   0.180E+00 -.178E+00 -.258E+04   0.130E-01 0.946E-02 -.529E+00   -.432E-03 0.448E-02 -.127E-01
   -.155E+02 -.147E+02 -.248E+04   0.157E+02 0.149E+02 0.248E+04   -.142E+00 -.220E+00 0.155E+00   -.745E-02 0.669E-02 -.281E-02
   -.809E+01 -.114E+01 -.778E+03   0.804E+01 0.118E+01 0.778E+03   0.554E-01 -.370E-01 -.629E-01   -.827E-03 0.457E-02 -.156E-01
   -.457E+01 -.370E+00 0.894E+03   0.458E+01 0.392E+00 -.894E+03   0.174E-01 -.196E-01 0.465E-01   -.769E-03 0.359E-02 -.182E-01
   0.564E+02 0.351E+01 -.408E+04   -.564E+02 -.331E+01 0.408E+04   0.135E-01 -.224E+00 -.121E+01   -.522E-02 0.190E-01 0.437E-02
   -.486E+00 -.658E-01 0.428E+04   0.480E+00 0.467E-01 -.428E+04   0.189E-02 0.126E-02 0.120E+01   0.536E-03 0.488E-02 -.787E-02
   0.117E-01 -.130E+00 0.576E+04   -.509E-01 0.121E+00 -.575E+04   0.588E-02 0.293E-02 -.635E+01   0.273E-02 -.112E-01 0.801E-02
   -.142E+02 -.607E+02 -.575E+04   0.143E+02 0.606E+02 0.574E+04   -.864E-01 0.777E-01 0.807E+01   -.995E-02 -.119E-01 -.708E-03
   0.111E+00 -.992E-01 0.258E+04   -.109E+00 0.908E-01 -.258E+04   -.293E-02 -.104E-01 -.515E+00   -.131E-03 -.204E-02 -.135E-01
   -.141E+02 0.244E+01 -.245E+04   0.142E+02 -.257E+01 0.245E+04   -.553E-01 0.136E+00 0.114E+01   -.536E-02 -.541E-02 -.797E-02
   0.233E+01 0.368E+01 -.791E+03   -.233E+01 -.366E+01 0.791E+03   0.188E-01 -.403E-01 -.818E-01   0.114E-02 -.587E-03 -.130E-01
   -.521E+01 0.138E+01 0.901E+03   0.524E+01 -.140E+01 -.901E+03   0.168E-01 -.326E-01 -.266E-01   -.341E-03 -.326E-02 -.159E-01
   0.685E+01 -.464E+02 -.421E+04   -.658E+01 0.463E+02 0.421E+04   -.234E+00 0.162E+00 -.107E+01   0.904E-02 -.107E-01 0.573E-02
   -.492E+00 -.272E-01 0.428E+04   0.492E+00 0.351E-01 -.428E+04   0.232E-02 0.311E-02 0.125E+01   0.313E-02 -.145E-01 0.165E-02
   -.133E+00 0.685E-01 0.576E+04   0.143E+00 -.284E-01 -.575E+04   0.507E-02 -.680E-02 -.635E+01   0.370E-03 -.449E-02 0.847E-02
   -.605E+02 -.560E+02 -.572E+04   0.599E+02 0.547E+02 0.571E+04   0.621E+00 0.124E+01 0.646E+01   -.445E-02 0.153E-01 0.771E-02
   -.149E+01 -.425E-01 0.258E+04   0.149E+01 0.512E-01 -.258E+04   0.207E-01 0.672E-03 -.481E+00   -.138E-02 -.305E-02 -.860E-02
   -.459E+01 -.502E+01 -.248E+04   0.467E+01 0.538E+01 0.247E+04   -.598E-01 -.354E+00 0.782E+00   -.176E-02 0.889E-03 -.175E-01
   -.105E+02 -.236E+00 -.804E+03   0.104E+02 0.255E+00 0.804E+03   0.263E-01 0.683E-02 -.663E-01   -.618E-02 -.656E-02 -.180E-01
   -.403E+00 0.152E+01 0.894E+03   0.417E+00 -.155E+01 -.894E+03   -.120E-01 0.291E-01 0.791E-01   -.401E-03 0.138E-02 -.209E-01
   0.559E+02 0.291E+02 -.425E+04   -.561E+02 -.293E+02 0.425E+04   0.200E+00 0.293E+00 -.997E+00   -.230E-01 -.628E-02 -.112E-01
   -.104E+00 0.168E+00 0.428E+04   0.100E+00 -.168E+00 -.428E+04   -.243E-02 -.850E-02 0.123E+01   -.359E-02 0.832E-02 0.397E-02
   -.168E+00 0.963E-01 0.576E+04   0.115E+00 -.103E+00 -.575E+04   0.182E-01 -.570E-02 -.632E+01   -.129E-02 0.125E-01 0.787E-02
   -.462E+02 -.203E+01 -.548E+04   0.463E+02 0.165E+01 0.548E+04   -.150E+00 0.339E+00 0.216E+01   0.521E-02 -.235E-02 -.119E-02
   -.941E+00 0.404E-01 0.258E+04   0.937E+00 -.301E-01 -.258E+04   -.174E-01 -.283E-02 -.515E+00   -.796E-03 0.477E-02 -.141E-01
   0.226E+00 -.531E+01 -.249E+04   -.249E-02 0.515E+01 0.249E+04   -.184E+00 0.157E+00 -.364E+00   0.283E-02 0.471E-02 -.106E-01
   -.410E+00 -.489E+01 -.792E+03   0.480E+00 0.490E+01 0.792E+03   -.736E-01 -.124E-02 0.504E-01   -.430E-02 0.453E-02 -.208E-01
   -.293E+00 -.127E+01 0.893E+03   0.351E+00 0.123E+01 -.893E+03   -.923E-02 0.226E-01 0.688E-01   0.289E-03 0.411E-02 -.209E-01
   -.498E+02 -.158E+02 -.416E+04   0.500E+02 0.163E+02 0.416E+04   -.186E+00 -.566E+00 -.122E+01   -.100E-01 0.167E-01 0.381E-02
   -.621E-01 -.971E-01 0.428E+04   0.654E-01 0.974E-01 -.428E+04   0.155E-02 0.105E-01 0.123E+01   -.214E-02 0.524E-02 -.602E-02
   -.941E-01 -.164E+00 0.576E+04   0.131E+00 0.131E+00 -.575E+04   -.101E-01 0.945E-02 -.632E+01   -.127E-02 -.798E-02 0.790E-02
   0.151E+03 0.485E+02 -.573E+04   -.149E+03 -.470E+02 0.572E+04   -.154E+01 -.152E+01 0.547E+01   -.943E-02 -.106E-01 0.145E-02
   -.133E+01 -.137E+00 0.258E+04   0.132E+01 0.140E+00 -.258E+04   0.155E-01 -.909E-02 -.500E+00   -.202E-03 -.160E-02 -.142E-01
   0.184E+02 0.922E+01 -.250E+04   -.188E+02 -.932E+01 0.250E+04   0.329E+00 0.116E+00 0.508E+00   -.414E-02 -.580E-02 -.223E-01
   -.116E+02 0.373E+01 -.804E+03   0.116E+02 -.372E+01 0.804E+03   -.209E-01 -.217E-01 0.512E-01   -.436E-02 0.122E-02 -.179E-01
   -.192E+01 -.302E-01 0.889E+03   0.193E+01 0.518E-01 -.889E+03   0.831E-02 -.377E-01 0.136E+00   -.814E-03 -.549E-02 -.194E-01
   -.417E+01 -.237E+02 -.427E+04   0.442E+01 0.231E+02 0.427E+04   -.215E+00 0.622E+00 -.111E+01   -.219E-01 -.826E-02 -.390E-03
   -.132E+00 -.524E-01 0.428E+04   0.138E+00 0.701E-01 -.428E+04   0.496E-02 -.265E-02 0.120E+01   -.345E-02 -.135E-01 0.156E-02
   0.926E-01 0.152E-01 0.576E+04   -.824E-01 -.384E-01 -.575E+04   -.197E-02 0.636E-02 -.632E+01   -.476E-02 -.468E-02 0.956E-02
   0.107E+03 -.104E+03 -.575E+04   -.106E+03 0.103E+03 0.575E+04   -.117E+01 0.137E+01 0.552E+01   0.124E-01 0.142E-01 0.869E-02
   0.102E+01 0.441E+00 0.258E+04   -.104E+01 -.473E+00 -.258E+04   0.289E-02 -.131E-01 -.494E+00   0.803E-03 -.301E-02 -.705E-02
   0.231E+02 -.737E+01 -.246E+04   -.233E+02 0.756E+01 0.246E+04   0.122E+00 -.220E+00 0.931E+00   0.694E-02 0.478E-02 -.160E-01
   0.672E+01 0.692E+01 -.794E+03   -.676E+01 -.686E+01 0.794E+03   0.303E-01 -.581E-01 0.110E-01   0.346E-02 -.386E-02 -.212E-01
   0.540E+01 0.133E+01 0.897E+03   -.544E+01 -.133E+01 -.897E+03   -.133E-02 -.954E-02 0.265E-01   0.208E-02 0.161E-02 -.186E-01
   0.265E+01 -.840E+02 -.411E+04   -.270E+01 0.844E+02 0.411E+04   0.191E-01 -.393E+00 -.122E+01   0.841E-02 0.299E-02 -.163E-01
   0.587E+00 0.164E+00 0.428E+04   -.567E+00 -.161E+00 -.428E+04   -.129E-01 -.207E-02 0.123E+01   0.687E-03 0.109E-01 0.934E-02
   0.846E-01 0.603E-01 0.576E+04   -.726E-01 -.110E+00 -.575E+04   -.746E-02 0.173E-01 -.637E+01   -.154E-02 0.141E-01 0.887E-02
   0.670E+02 0.101E+02 -.572E+04   -.662E+02 -.102E+02 0.571E+04   -.736E+00 0.183E+00 0.700E+01   0.518E-02 -.573E-02 0.886E-03
   0.100E+01 0.265E+00 0.258E+04   -.100E+01 -.270E+00 -.258E+04   -.332E-02 0.118E-02 -.509E+00   0.131E-02 0.537E-02 -.122E-01
   0.168E+02 -.240E+01 -.245E+04   -.172E+02 0.227E+01 0.245E+04   0.310E+00 0.156E+00 0.775E+00   0.466E-02 0.215E-02 0.567E-03
   0.509E+01 0.362E+01 -.809E+03   -.513E+01 -.363E+01 0.809E+03   0.483E-01 -.664E-02 -.225E-01   0.472E-02 0.622E-02 -.190E-01
   0.545E+01 -.727E+00 0.899E+03   -.548E+01 0.680E+00 -.899E+03   -.422E-01 0.213E-01 0.278E-01   0.524E-03 0.284E-02 -.182E-01
   -.190E+02 0.639E+02 -.434E+04   0.185E+02 -.633E+02 0.434E+04   0.577E+00 -.676E+00 -.104E+01   0.166E-01 0.259E-01 0.568E-02
   0.545E+00 -.660E-01 0.428E+04   -.547E+00 0.679E-01 -.428E+04   0.717E-02 0.720E-02 0.123E+01   0.159E-02 0.494E-02 -.442E-02
   0.723E-01 -.898E-01 0.576E+04   -.803E-01 0.148E+00 -.575E+04   0.285E-02 -.153E-01 -.631E+01   -.145E-02 -.948E-02 0.889E-02
   -.134E+03 0.987E+02 -.575E+04   0.133E+03 -.973E+02 0.574E+04   0.146E+01 -.144E+01 0.473E+01   0.237E-01 -.107E-01 0.485E-02
   0.123E+01 -.626E+00 0.258E+04   -.124E+01 0.623E+00 -.258E+04   0.214E-02 0.238E-01 -.502E+00   0.377E-03 -.229E-02 -.128E-01
   -.362E+01 0.848E+01 -.247E+04   0.390E+01 -.860E+01 0.247E+04   -.252E+00 0.123E+00 0.659E+00   0.885E-02 -.791E-02 -.178E-01
   0.948E+01 -.680E+01 -.797E+03   -.950E+01 0.674E+01 0.797E+03   0.294E-01 0.559E-01 0.766E-01   0.305E-02 -.209E-02 -.188E-01
   0.658E+01 -.101E+01 0.894E+03   -.659E+01 0.101E+01 -.894E+03   -.285E-01 -.130E-01 0.636E-01   0.128E-02 -.437E-02 -.178E-01
   0.293E+01 0.327E+02 -.421E+04   -.316E+01 -.331E+02 0.421E+04   0.235E+00 0.503E+00 -.123E+01   0.149E-01 -.278E-01 -.786E-02
   0.640E+00 -.712E-01 0.428E+04   -.628E+00 0.940E-01 -.428E+04   -.127E-01 -.259E-02 0.120E+01   0.282E-03 -.159E-01 0.599E-02
   0.619E+01 -.156E+02 -.426E+03   -.626E+01 0.162E+02 0.428E+03   0.390E-01 -.559E+00 -.191E+01   -.491E-03 0.110E-03 -.693E-03
   -.311E+02 0.489E+02 -.381E+03   0.341E+02 -.537E+02 0.385E+03   -.294E+01 0.493E+01 -.416E+01   0.450E-03 -.249E-03 0.918E-03
   0.461E+02 -.360E+02 -.383E+03   -.511E+02 0.395E+02 0.386E+03   0.505E+01 -.353E+01 -.343E+01   -.678E-03 0.209E-03 0.468E-03
   -.166E+02 -.184E+00 -.196E+04   0.214E+02 0.411E+01 0.195E+04   -.494E+01 -.391E+01 0.130E+02   -.253E-02 0.205E-02 0.321E-03
 -----------------------------------------------------------------------------------------------
   0.236E+01 0.476E+01 0.797E+01   -.320E-12 0.213E-13 -.205E-11   -.235E+01 -.476E+01 -.750E+01   -.362E-02 0.614E-02 -.440E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.014745      0.025785      1.644502
      2.30928      2.64226     17.83779         0.052301      0.082147     -0.000303
      0.79509      0.79509      9.97546        -0.020443      0.026063      0.021799
      2.39241      2.37927     14.73868         0.004768      0.059362      0.039912
      0.80017      0.78856     13.15484         0.011489      0.008281      0.006335
      2.38528      2.38528     11.56565         0.053394     -0.028133      0.075505
      0.84438      0.75145     16.33287         0.002119      0.004966     -0.012100
      2.38528      2.38528      8.38528        -0.003798     -0.002997     -1.645285
      0.79509      3.97546      6.79509         0.037729     -0.022006      1.645688
      2.25682      5.37110     17.94071        -0.089895     -0.034972      0.101330
      0.79509      3.97546      9.97546         0.019758      0.023522     -0.063579
      2.39183      5.56033     14.75071         0.032664     -0.000944      0.011020
      0.78926      3.97665     13.15088         0.010609      0.007595     -0.020674
      2.38528      5.56565     11.56565         0.025047      0.005992      0.087136
      0.73876      3.96769     16.30471        -0.028211     -0.004263      0.002723
      2.38528      5.56565      8.38528        -0.003368     -0.012998     -1.633335
      0.79509      7.15583      6.79509        -0.030581     -0.016992      1.633947
      2.35801      8.63304     17.78645         0.071916     -0.024685     -0.030198
      0.79509      7.15583      9.97546        -0.000892     -0.020760      0.052200
      2.39674      8.71646     14.70084         0.021490     -0.001015     -0.001021
      0.79338      7.15456     13.15597         0.022318     -0.023672      0.004851
      2.38528      8.74602     11.56565         0.048840     -0.057676     -0.209651
      0.81018      7.14625     16.35914         0.047460     -0.012708      0.013777
      2.38528      8.74602      8.38528         0.004896     -0.003474     -1.655836
      3.97546      0.79509      6.79509         0.015223      0.028792      1.636353
      5.39525      2.21517     17.81747        -0.001910     -0.015639      0.013052
      3.97546      0.79509      9.97546         0.023196      0.006286      0.086499
      5.55544      2.39541     14.74116         0.016792      0.013303      0.025430
      3.97952      0.78657     13.16475        -0.035307      0.019214      0.001197
      5.56565      2.38528     11.56565         0.001156     -0.002265     -0.013596
      3.93717      0.74205     16.38317        -0.007156      0.034096     -0.064275
      5.56565      2.38528      8.38528        -0.009808     -0.000285     -1.672544
      3.97546      3.97546      6.79509        -0.036116      0.000383      1.641305
      5.55159      5.59661     17.91767        -0.061632     -0.043219      0.000851
      3.97546      3.97546      9.97546        -0.022786      0.012214     -0.036956
      5.57232      5.56599     14.75787         0.042548      0.000476     -0.057034
      3.97971      3.97421     13.15906        -0.007845      0.011775      0.010235
      5.56565      5.56565     11.56565         0.048850     -0.012943      0.000867
      3.99054      3.97193     16.35876         0.004649      0.022869      0.034253
      5.56565      5.56565      8.38528         0.002693      0.016050     -1.643267
      3.97546      7.15583      6.79509         0.025687     -0.031219      1.643409
      5.81791      8.87487     17.85617        -0.039891     -0.009489     -0.028570
      3.97546      7.15583      9.97546         0.002784     -0.007752      0.053178
      5.57403      8.73711     14.77616        -0.041043      0.005829     -0.033695
      3.98249      7.15171     13.16248        -0.014259     -0.017447      0.013925
      5.56565      8.74602     11.56565         0.014454     -0.021626      0.143282
      3.98193      7.13507     16.40993         0.018876     -0.034649      0.029656
      5.56565      8.74602      8.38528         0.007697      0.001434     -1.633070
      7.15583      0.79509      6.79509         0.003375     -0.021469      1.652077
      8.97905      2.18570     17.84295        -0.078510      0.001751     -0.029892
      7.15583      0.79509      9.97546        -0.014789     -0.048260     -0.033069
      8.74943      2.38958     14.72615        -0.034840     -0.020727      0.006761
      7.15182      0.80119     13.16401        -0.007655     -0.008346     -0.026997
      8.74602      2.38528     11.56565        -0.040842     -0.006251     -0.044194
      7.15591      0.86934     16.33146        -0.021891     -0.016712     -0.056725
      8.74602      2.38528      8.38528         0.008400      0.011537     -1.682044
      7.15583      3.97546      6.79509         0.002959     -0.018335      1.653413
      8.85585      5.61104     17.78012         0.099313      0.086839     -0.025083
      7.15583      3.97546      9.97546        -0.002438      0.001994      0.187589
      8.73062      5.56537     14.72555        -0.030854      0.024289     -0.024080
      7.14778      3.98029     13.16996         0.008953     -0.009556     -0.006965
      8.74602      5.56565     11.56565        -0.072251     -0.022475     -0.098733
      7.13467      4.00080     16.43901         0.018425     -0.021293      0.007577
      8.74602      5.56565      8.38528         0.006541      0.013984     -1.644970
      7.15583      7.15583      6.79509        -0.006669      0.033673      1.644879
      8.58324      8.93435     17.85085        -0.024039     -0.058746      0.010153
      7.15583      7.15583      9.97546        -0.007032      0.018910     -0.028053
      8.74205      8.74529     14.74814         0.033864     -0.004821     -0.007449
      7.15390      7.15578     13.16360         0.003549     -0.005159     -0.033901
      8.74602      8.74602     11.56565        -0.040655     -0.014405      0.106696
      7.18076      7.15028     16.38487         0.024493      0.027228     -0.058847
      8.74602      8.74602      8.38528        -0.001001      0.004314     -1.636195
      2.27012      5.90344     19.63995        -0.032423      0.095204     -0.015364
      5.81014      4.78534     20.48448         0.101023      0.051136     -0.004417
      4.66214      6.00136     20.38991         0.019265     -0.063590     -0.040127
      5.39114      5.49287     19.87547        -0.135990      0.016682      0.008731
 -----------------------------------------------------------------------------------
    total drift:                                0.003068      0.002077      0.025803


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7176639213 eV

  energy  without entropy=     -906.7698207263  energy(sigma->0) =     -906.73504952
 
 d Force = 0.6396330E-02[ 0.431E-02, 0.848E-02]  d Energy = 0.6451701E-02-0.554E-04
 d Force = 0.1350431E+03[ 0.135E+03, 0.135E+03]  d Ewald  = 0.1350431E+03-0.202E-05


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.006452  1 .order   -0.006396   -0.008485   -0.004308
  (g-gl).g = 0.240E-01      g.g   = 0.243E-01  gl.gl    = 0.201E-01
 g(Force)  = 0.243E-01   g(Stress)= 0.000E+00 ortho     = 0.263E-02
 gamma     =   1.18980
 trial     =   0.30922
 opt step  =   0.58634  (harmonic =   0.62813) maximal distance =0.01246426
 next E    =  -906.719634   (d E  =  -0.00842)


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




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



 eigenvalue-minimisations  : 47292
 total energy-change (2. order) : 0.1298480E-01  (-0.9951575E-01)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8073538 magnetization 

  free energy =  -0.906704679550E+03  energy without entropy=  -0.906756616598E+03


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




----------------------------------------- Iteration   36(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49296
 total energy-change (2. order) :-0.1556354E-01  (-0.1704675E-01)
 number of electron    1015.9998902 magnetization 
 augmentation part      306.8066646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  0.7633

  free energy =  -0.906720243088E+03  energy without entropy=  -0.906773711559E+03


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




----------------------------------------- Iteration   36(   3)  ---------------------------------------



 eigenvalue-minimisations  : 64864
 total energy-change (2. order) :-0.6909657E-02  (-0.2089252E-02)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8064366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4636
  0.8062  0.1211

  free energy =  -0.906727152746E+03  energy without entropy=  -0.906771453512E+03


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




----------------------------------------- Iteration   36(   4)  ---------------------------------------



 eigenvalue-minimisations  : 63544
 total energy-change (2. order) : 0.7074524E-02  (-0.1416050E-02)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8058259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.9746  0.9746  0.0891

  free energy =  -0.906720078222E+03  energy without entropy=  -0.906772688371E+03


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




----------------------------------------- Iteration   36(   5)  ---------------------------------------



 eigenvalue-minimisations  : 59200
 total energy-change (2. order) :-0.1044032E-03  (-0.1918934E-03)
 number of electron    1015.9998902 magnetization 
 augmentation part      306.8090850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  1.8068  0.9645  0.0885  0.2604

  free energy =  -0.906720182625E+03  energy without entropy=  -0.906772140587E+03


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




----------------------------------------- Iteration   36(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57392
 total energy-change (2. order) : 0.1861749E-03  (-0.1286855E-03)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8073935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  1.9775  0.9383  0.3978  0.0887  0.2321

  free energy =  -0.906719996450E+03  energy without entropy=  -0.906772159627E+03


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




----------------------------------------- Iteration   36(   7)  ---------------------------------------



 eigenvalue-minimisations  : 56424
 total energy-change (2. order) : 0.5906139E-04  (-0.3162661E-04)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8077647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  1.9310  0.9646  0.9646  0.0887  0.3991  0.2333

  free energy =  -0.906719937389E+03  energy without entropy=  -0.906772009342E+03


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




----------------------------------------- Iteration   36(   8)  ---------------------------------------



 eigenvalue-minimisations  : 44736
 total energy-change (2. order) : 0.2730638E-05  (-0.5541759E-05)
 number of electron    1015.9998903 magnetization 
 augmentation part      306.8077647 magnetization 

  free energy =  -0.906719934658E+03  energy without entropy=  -0.906772023631E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1388       2 -68.1331       3 -68.2165       4 -68.2419       5 -68.2025
       6 -68.1857       7 -68.1073       8 -68.1026       9 -68.1456      10 -68.0231
      11 -68.2221      12 -68.2235      13 -68.1992      14 -68.1717      15 -68.0613
      16 -68.1080      17 -68.1408      18 -68.1383      19 -68.2168      20 -68.2142
      21 -68.1960      22 -68.1813      23 -68.0876      24 -68.1004      25 -68.1398
      26 -68.0845      27 -68.2171      28 -68.2360      29 -68.1962      30 -68.1869
      31 -68.1200      32 -68.1033      33 -68.1461      34 -68.2282      35 -68.2222
      36 -68.2123      37 -68.2090      38 -68.1760      39 -68.0827      40 -68.1065
      41 -68.1443      42 -68.1565      43 -68.2231      44 -68.2579      45 -68.2045
      46 -68.1840      47 -68.1170      48 -68.1081      49 -68.1510      50 -68.0767
      51 -68.2276      52 -68.2221      53 -68.2172      54 -68.1857      55 -68.0842
      56 -68.1014      57 -68.1367      58 -68.0964      59 -68.2085      60 -68.2248
      61 -68.1916      62 -68.1759      63 -68.1208      64 -68.1042      65 -68.1468
      66 -68.1448      67 -68.2255      68 -68.2422      69 -68.2139      70 -68.1854
      71 -68.1141      72 -68.1057      73 -31.5297      74 -35.9053      75 -35.8194
      76 -65.5549
 
 
 
 E-fermi :   3.8427     XC(G=0):  -8.0242     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2618      2.00000
      2     -70.2274      2.00000
      3     -70.2176      2.00000
      4     -70.2120      2.00000
      5     -70.2081      2.00000
      6     -70.2054      2.00000
      7     -70.1957      2.00000
      8     -70.1932      2.00000
      9     -70.1901      2.00000
     10     -70.1892      2.00000
     11     -70.1860      2.00000
     12     -70.1845      2.00000
     13     -70.1824      2.00000
     14     -70.1782      2.00000
     15     -70.1757      2.00000
     16     -70.1737      2.00000
     17     -70.1723      2.00000
     18     -70.1684      2.00000
     19     -70.1669      2.00000
     20     -70.1627      2.00000
     21     -70.1545      2.00000
     22     -70.1520      2.00000
     23     -70.1480      2.00000
     24     -70.1469      2.00000
     25     -70.1442      2.00000
     26     -70.1435      2.00000
     27     -70.1416      2.00000
     28     -70.1386      2.00000
     29     -70.1345      2.00000
     30     -70.1202      2.00000
     31     -70.1191      2.00000
     32     -70.1163      2.00000
     33     -70.1152      2.00000
     34     -70.1147      2.00000
     35     -70.1090      2.00000
     36     -70.1059      2.00000
     37     -70.1056      2.00000
     38     -70.1035      2.00000
     39     -70.1024      2.00000
     40     -70.0996      2.00000
     41     -70.0959      2.00000
     42     -70.0906      2.00000
     43     -70.0876      2.00000
     44     -70.0865      2.00000
     45     -70.0838      2.00000
     46     -70.0820      2.00000
     47     -70.0741      2.00000
     48     -70.0730      2.00000
     49     -70.0729      2.00000
     50     -70.0704      2.00000
     51     -70.0696      2.00000
     52     -70.0676      2.00000
     53     -70.0607      2.00000
     54     -70.0559      2.00000
     55     -70.0452      2.00000
     56     -70.0407      2.00000
     57     -70.0401      2.00000
     58     -70.0382      2.00000
     59     -70.0373      2.00000
     60     -70.0354      2.00000
     61     -70.0330      2.00000
     62     -70.0304      2.00000
     63     -70.0299      2.00000
     64     -70.0278      2.00000
     65     -70.0271      2.00000
     66     -70.0161      2.00000
     67     -70.0038      2.00000
     68     -70.0018      2.00000
     69     -69.9908      2.00000
     70     -69.9854      2.00000
     71     -69.9715      2.00000
     72     -69.9461      2.00000
     73     -35.0253      2.00000
     74     -35.0152      2.00000
     75     -34.9993      2.00000
     76     -34.9924      2.00000
     77     -34.9635      2.00000
     78     -34.9602      2.00000
     79     -34.9537      2.00000
     80     -34.9474      2.00000
     81     -34.9438      2.00000
     82     -34.9417      2.00000
     83     -34.9388      2.00000
     84     -34.9372      2.00000
     85     -34.9123      2.00000
     86     -34.8998      2.00000
     87     -34.8944      2.00000
     88     -34.8863      2.00000
     89     -34.8677      2.00000
     90     -34.8511      2.00000
     91     -34.8423      2.00000
     92     -34.8316      2.00000
     93     -34.8292      2.00000
     94     -34.8215      2.00000
     95     -34.8180      2.00000
     96     -34.8171      2.00000
     97     -34.8115      2.00000
     98     -34.8080      2.00000
     99     -34.8041      2.00000
    100     -34.8006      2.00000
    101     -34.7996      2.00000
    102     -34.7969      2.00000
    103     -34.7959      2.00000
    104     -34.7948      2.00000
    105     -34.7927      2.00000
    106     -34.7820      2.00000
    107     -34.7769      2.00000
    108     -34.7698      2.00000
    109     -34.7607      2.00000
    110     -34.7582      2.00000
    111     -34.7548      2.00000
    112     -34.7485      2.00000
    113     -34.7289      2.00000
    114     -34.7175      2.00000
    115     -34.7124      2.00000
    116     -34.7109      2.00000
    117     -34.6956      2.00000
    118     -34.6881      2.00000
    119     -34.6801      2.00000
    120     -34.6776      2.00000
    121     -34.6735      2.00000
    122     -34.6713      2.00000
    123     -34.6682      2.00000
    124     -34.6633      2.00000
    125     -34.6563      2.00000
    126     -34.6544      2.00000
    127     -34.6533      2.00000
    128     -34.6420      2.00000
    129     -34.6107      2.00000
    130     -34.6034      2.00000
    131     -34.5954      2.00000
    132     -34.5869      2.00000
    133     -34.5783      2.00000
    134     -34.5710      2.00000
    135     -34.5668      2.00000
    136     -34.5598      2.00000
    137     -34.5570      2.00000
    138     -34.5499      2.00000
    139     -34.5395      2.00000
    140     -34.5102      2.00000
    141     -34.4818      2.00000
    142     -34.4798      2.00000
    143     -34.4791      2.00000
    144     -34.4776      2.00000
    145     -34.4737      2.00000
    146     -34.4712      2.00000
    147     -34.4689      2.00000
    148     -34.4671      2.00000
    149     -34.4644      2.00000
    150     -34.4625      2.00000
    151     -34.4611      2.00000
    152     -34.4600      2.00000
    153     -34.4585      2.00000
    154     -34.4521      2.00000
    155     -34.4490      2.00000
    156     -34.4450      2.00000
    157     -34.4424      2.00000
    158     -34.4337      2.00000
    159     -34.4313      2.00000
    160     -34.4267      2.00000
    161     -34.4240      2.00000
    162     -34.4162      2.00000
    163     -34.4115      2.00000
    164     -34.4001      2.00000
    165     -34.3950      2.00000
    166     -34.3930      2.00000
    167     -34.3864      2.00000
    168     -34.3580      2.00000
    169     -34.3504      2.00000
    170     -34.3408      2.00000
    171     -34.3249      2.00000
    172     -34.3234      2.00000
    173     -34.3203      2.00000
    174     -34.3199      2.00000
    175     -34.3091      2.00000
    176     -34.3067      2.00000
    177     -34.2959      2.00000
    178     -34.2883      2.00000
    179     -34.2876      2.00000
    180     -34.2824      2.00000
    181     -34.2796      2.00000
    182     -34.2767      2.00000
    183     -34.2731      2.00000
    184     -34.2712      2.00000
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    186     -34.2573      2.00000
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 k-point    33 :       0.4000   -0.2000   -0.3333
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    484       3.2415      2.00018
    485       3.2685      2.00038
    486       3.3168      2.00127
    487       3.3552      2.00305
    488       3.3732      2.00446
    489       3.4013      2.00774
    490       3.4392      2.01511
    491       3.4555      2.01956
    492       3.4674      2.02333
    493       3.4714      2.02472
    494       3.4933      2.03308
    495       3.5064      2.03871
    496       3.5084      2.03963
    497       3.5090      2.03990
    498       3.5761      2.06780
    499       3.5870      2.07008
    500       3.6054      2.07043
    501       3.6282      2.06218
    502       3.6523      2.03873
    503       3.6683      2.01249
    504       3.6828      1.97974
    505       3.6887      1.96402
    506       3.7224      1.84126
    507       3.7411      1.74860
    508       3.7837      1.47589
    509       3.8362      1.05522
    510       3.9097      0.46694
    511       3.9604      0.17043
    512       3.9746      0.11013
    513       3.9971      0.03498
    514       4.0278     -0.03123
    515       4.1377     -0.05751
    516       4.1688     -0.04332
    517       4.2284     -0.02001
    518       4.2768     -0.00887
    519       4.2848     -0.00764
    520       4.3308     -0.00301
    521       4.3959     -0.00065
    522       4.4302     -0.00026
    523       4.5151     -0.00002
    524       4.5486     -0.00001
    525       4.5920     -0.00000
    526       4.6435     -0.00000
    527       4.6494     -0.00000
    528       4.7062     -0.00000
    529       4.7160     -0.00000
    530       4.7310     -0.00000
    531       4.8042     -0.00000
    532       4.8338     -0.00000
    533       4.9296     -0.00000
    534       4.9563     -0.00000
    535       4.9774     -0.00000
    536       5.0009     -0.00000
    537       5.0112     -0.00000
    538       5.0350     -0.00000
    539       5.0419     -0.00000
    540       5.0716     -0.00000
    541       5.1002     -0.00000
    542       5.1218     -0.00000
    543       5.1293     -0.00000
    544       5.1506     -0.00000
    545       5.1690     -0.00000
    546       5.2020     -0.00000
    547       5.2260     -0.00000
    548       5.2634     -0.00000
    549       5.3246     -0.00000
    550       5.3268     -0.00000
    551       5.3710     -0.00000
    552       5.3801     -0.00000
    553       5.3967     -0.00000
    554       5.4033     -0.00000
    555       5.4139     -0.00000
    556       5.4335     -0.00000
    557       5.4583     -0.00000
    558       5.4743     -0.00000
    559       5.4878     -0.00000
    560       5.5078     -0.00000
    561       5.5326     -0.00000
    562       5.5387     -0.00000
    563       5.5537     -0.00000
    564       5.5755     -0.00000
    565       5.6159     -0.00000
    566       5.6308     -0.00000
    567       5.6421     -0.00000
    568       5.6608     -0.00000
    569       5.6739     -0.00000
    570       5.6933     -0.00000
    571       5.6983     -0.00000
    572       5.7321     -0.00000
    573       5.7397     -0.00000
    574       5.7519     -0.00000
    575       5.7837     -0.00000
    576       5.7905     -0.00000
    577       5.8079     -0.00000
    578       5.8423     -0.00000
    579       5.8553     -0.00000
    580       5.8820     -0.00000
    581       5.9055     -0.00000
    582       5.9148     -0.00000
    583       5.9388     -0.00000
    584       6.0092     -0.00000
    585       6.0372     -0.00000
    586       6.0436     -0.00000
    587       6.0722     -0.00000
    588       6.1082     -0.00000
    589       6.1210     -0.00000
    590       6.1443     -0.00000
    591       6.1777     -0.00000
    592       6.1813     -0.00000
    593       6.2102     -0.00000
    594       6.2241     -0.00000
    595       6.2322     -0.00000
    596       6.2590     -0.00000
    597       6.2694     -0.00000
    598       6.2981     -0.00000
    599       6.3110     -0.00000
    600       6.3311     -0.00000
    601       6.3415     -0.00000
    602       6.3637     -0.00000
    603       6.3744     -0.00000
    604       6.3880     -0.00000
    605       6.4040     -0.00000
    606       6.4134     -0.00000
    607       6.4327     -0.00000
    608       6.5215     -0.00000
    609       6.5460     -0.00000
    610       6.5644     -0.00000
    611       6.5756     -0.00000
    612       6.6176     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.142   0.000  -0.000
  0.063   0.007  -0.000 -28.431   0.000   0.000   9.213  -0.000
 -0.000   0.000   0.000   0.000 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021  -0.000  -0.003   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004  -0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.003   0.000   4.021   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.001   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  457057.95054457022.30046************    -4.02512     4.15996   -11.60261
  Hartree490241.67828490197.22816************    23.66359     6.97324     6.04471
  E(xc)   -4793.38527 -4793.37368 -4798.96582    -0.22120     0.02988    -0.08764
  Local  ************************992243.75926   -28.30673   -14.32365     3.53115
  n-local   -94.83816   -94.35940  -133.62632    -0.23215     2.33842    -0.93022
  augment  4736.76400  4736.10695  4719.62351    -0.18944    -0.31184     0.14218
  Kinetic 12686.60416 12681.85284 12673.47173    10.90754     2.09248     2.38396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.8117784    -51.5643934    -27.1081752      1.5965065      0.9584959     -0.5184659
  in kB      -35.4625823    -36.7103244    -19.2991683      1.1366036      0.6823835     -0.3691123
  external PRESSURE =     -30.4906917 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E-01 0.142E-01 0.576E+04   -.455E-01 -.145E-01 -.575E+04   0.133E-03 -.634E-02 -.635E+01   0.130E-01 0.316E-01 0.813E-03
   -.422E+02 0.194E+03 -.572E+04   0.417E+02 -.192E+03 0.572E+04   0.558E+00 -.193E+01 0.462E+01   0.250E-01 -.215E-01 -.151E-01
   0.359E+00 -.214E+00 0.258E+04   -.375E+00 0.222E+00 -.258E+04   -.891E-02 0.717E-02 -.532E+00   0.524E-02 0.105E-01 0.128E-01
   -.143E+02 0.130E+02 -.246E+04   0.144E+02 -.132E+02 0.246E+04   -.156E+00 0.290E+00 0.711E+00   0.131E-01 0.376E-02 -.211E-01
   0.341E+01 -.242E+01 -.788E+03   -.331E+01 0.241E+01 0.788E+03   -.713E-01 0.225E-01 -.115E-02   -.100E-01 0.415E-02 -.164E-01
   -.506E+01 0.290E+00 0.895E+03   0.510E+01 -.330E+00 -.895E+03   0.163E-01 -.141E-02 0.381E-01   -.777E-03 0.102E-01 0.402E-02
   -.639E+02 0.357E+02 -.417E+04   0.641E+02 -.358E+02 0.418E+04   -.140E+00 0.161E+00 -.108E+01   -.351E-01 0.899E-02 -.371E-01
   -.513E+00 0.235E-02 0.428E+04   0.528E+00 -.609E-01 -.428E+04   0.285E-02 0.160E-01 0.121E+01   -.214E-01 0.392E-01 -.136E-01
   0.658E-01 0.669E-01 0.576E+04   -.291E-01 -.965E-01 -.575E+04   -.151E-01 0.661E-02 -.632E+01   0.161E-01 0.282E-02 -.290E-02
   -.249E+02 -.118E+03 -.567E+04   0.235E+02 0.118E+03 0.567E+04   0.135E+01 -.303E-03 -.379E-02   -.270E-01 -.162E-01 -.257E-02
   -.272E+00 0.154E+00 0.258E+04   0.272E+00 -.142E+00 -.258E+04   0.130E-01 0.996E-02 -.530E+00   0.716E-02 0.141E-02 -.677E-02
   -.158E+02 -.140E+02 -.248E+04   0.160E+02 0.142E+02 0.248E+04   -.151E+00 -.224E+00 0.152E+00   0.142E-01 -.866E-02 -.289E-01
   -.838E+01 -.123E+01 -.777E+03   0.833E+01 0.128E+01 0.777E+03   0.554E-01 -.310E-01 -.584E-01   0.120E-02 -.115E-01 -.213E-01
   -.497E+01 -.150E+00 0.893E+03   0.499E+01 0.183E+00 -.893E+03   0.171E-01 -.202E-01 0.483E-01   -.274E-02 -.889E-02 -.333E-02
   0.553E+02 0.443E+01 -.408E+04   -.553E+02 -.420E+01 0.408E+04   0.250E-01 -.213E+00 -.119E+01   -.185E-02 -.327E-01 -.612E-01
   -.523E+00 -.734E-02 0.428E+04   0.535E+00 0.266E-01 -.428E+04   0.265E-02 0.193E-02 0.120E+01   -.180E-01 -.338E-01 -.189E-01
   -.131E-01 -.972E-01 0.576E+04   -.379E-01 0.111E+00 -.575E+04   0.543E-02 0.310E-02 -.635E+01   0.156E-01 -.344E-01 0.113E-02
   -.127E+02 -.606E+02 -.575E+04   0.129E+02 0.605E+02 0.574E+04   -.101E+00 0.685E-01 0.807E+01   0.391E-01 0.330E-01 -.124E-01
   0.187E-01 -.163E-01 0.258E+04   -.221E-01 0.176E-01 -.258E+04   -.359E-02 -.995E-02 -.515E+00   0.638E-02 -.128E-01 0.908E-02
   -.142E+02 0.130E+01 -.245E+04   0.142E+02 -.143E+01 0.244E+04   -.521E-01 0.140E+00 0.114E+01   0.544E-02 0.107E-02 -.282E-01
   0.200E+01 0.403E+01 -.790E+03   -.199E+01 -.401E+01 0.790E+03   0.190E-01 -.450E-01 -.798E-01   -.438E-02 0.248E-02 -.181E-01
   -.564E+01 0.139E+01 0.901E+03   0.567E+01 -.142E+01 -.901E+03   0.163E-01 -.341E-01 -.269E-01   -.366E-02 0.247E-02 0.509E-02
   0.557E+01 -.474E+02 -.421E+04   -.526E+01 0.472E+02 0.421E+04   -.237E+00 0.159E+00 -.108E+01   -.257E-01 0.160E-01 -.440E-01
   -.523E+00 -.299E-01 0.428E+04   0.548E+00 0.290E-01 -.428E+04   0.288E-02 0.273E-02 0.125E+01   -.222E-01 -.532E-02 0.136E-01
   -.987E-01 0.240E-01 0.576E+04   0.148E+00 -.203E-01 -.575E+04   0.480E-02 -.703E-02 -.635E+01   -.369E-01 0.317E-01 0.551E-02
   -.607E+02 -.576E+02 -.572E+04   0.601E+02 0.564E+02 0.571E+04   0.620E+00 0.125E+01 0.646E+01   0.157E-01 -.440E-01 -.190E-01
   -.150E+01 -.136E+00 0.258E+04   0.151E+01 0.128E+00 -.258E+04   0.213E-01 0.125E-02 -.480E+00   -.910E-02 0.127E-01 0.270E-01
   -.519E+01 -.485E+01 -.248E+04   0.527E+01 0.523E+01 0.248E+04   -.562E-01 -.361E+00 0.763E+00   -.223E-02 -.347E-02 -.203E-03
   -.105E+02 -.794E+00 -.804E+03   0.105E+02 0.799E+00 0.804E+03   0.211E-01 0.108E-01 -.675E-01   0.125E-01 0.102E-01 0.913E-04
   0.249E-01 0.129E+01 0.894E+03   -.138E-01 -.132E+01 -.894E+03   -.134E-01 0.276E-01 0.820E-01   0.669E-04 0.488E-02 0.168E-01
   0.562E+02 0.283E+02 -.425E+04   -.564E+02 -.286E+02 0.425E+04   0.204E+00 0.284E+00 -.101E+01   0.429E-01 0.927E-02 -.155E-02
   -.460E-01 0.105E+00 0.428E+04   0.547E-01 -.138E+00 -.428E+04   -.243E-02 -.923E-02 0.123E+01   -.157E-01 0.406E-01 0.207E-01
   -.140E+00 0.984E-01 0.576E+04   0.121E+00 -.101E+00 -.575E+04   0.183E-01 -.582E-02 -.632E+01   -.344E-01 0.832E-02 0.429E-03
   -.453E+02 -.425E+00 -.548E+04   0.453E+02 0.185E-01 0.548E+04   -.157E+00 0.316E+00 0.216E+01   0.226E-01 0.298E-01 -.803E-02
   -.978E+00 0.420E-01 0.258E+04   0.983E+00 -.268E-01 -.258E+04   -.175E-01 -.380E-02 -.512E+00   -.102E-01 0.150E-03 0.476E-02
   0.261E+00 -.443E+01 -.249E+04   -.265E-01 0.428E+01 0.249E+04   -.181E+00 0.161E+00 -.355E+00   -.500E-02 -.722E-02 -.284E-01
   -.566E+00 -.464E+01 -.793E+03   0.631E+00 0.466E+01 0.793E+03   -.719E-01 0.425E-02 0.420E-01   0.542E-02 -.988E-02 -.108E-02
   0.892E-01 -.103E+01 0.893E+03   -.323E-01 0.100E+01 -.893E+03   -.100E-01 0.217E-01 0.696E-01   -.163E-02 -.108E-01 0.104E-01
   -.498E+02 -.164E+02 -.416E+04   0.500E+02 0.170E+02 0.416E+04   -.190E+00 -.562E+00 -.121E+01   0.248E-01 -.329E-01 -.543E-01
   -.826E-02 -.349E-01 0.428E+04   0.272E-01 0.743E-01 -.428E+04   0.147E-02 0.109E-01 0.123E+01   -.180E-01 -.340E-01 0.102E-01
   -.662E-01 -.121E+00 0.576E+04   0.136E+00 0.122E+00 -.575E+04   -.973E-02 0.962E-02 -.632E+01   -.339E-01 -.401E-01 0.358E-02
   0.150E+03 0.481E+02 -.573E+04   -.148E+03 -.466E+02 0.572E+04   -.151E+01 -.151E+01 0.547E+01   0.515E-02 0.211E-01 -.219E-01
   -.135E+01 -.626E-01 0.258E+04   0.135E+01 0.772E-01 -.258E+04   0.153E-01 -.861E-02 -.499E+00   -.115E-01 -.134E-01 0.197E-01
   0.184E+02 0.814E+01 -.250E+04   -.188E+02 -.826E+01 0.250E+04   0.327E+00 0.118E+00 0.499E+00   0.118E-01 0.102E-01 0.674E-02
   -.116E+02 0.375E+01 -.804E+03   0.116E+02 -.374E+01 0.804E+03   -.193E-01 -.212E-01 0.432E-01   0.617E-02 -.546E-02 -.374E-02
   -.158E+01 0.116E+00 0.889E+03   0.159E+01 -.112E+00 -.889E+03   0.873E-02 -.372E-01 0.137E+00   0.104E-03 0.856E-02 0.198E-01
   -.333E+01 -.216E+02 -.427E+04   0.352E+01 0.209E+02 0.427E+04   -.219E+00 0.613E+00 -.109E+01   0.486E-01 0.333E-01 -.437E-01
   -.777E-01 -.517E-01 0.428E+04   0.962E-01 0.622E-01 -.428E+04   0.455E-02 -.256E-02 0.120E+01   -.152E-01 -.660E-02 0.459E-01
   0.812E-01 -.286E-01 0.576E+04   -.102E+00 -.309E-01 -.575E+04   -.125E-02 0.641E-02 -.632E+01   0.239E-01 0.311E-01 0.576E-02
   0.107E+03 -.102E+03 -.575E+04   -.106E+03 0.101E+03 0.575E+04   -.116E+01 0.133E+01 0.555E+01   -.407E-01 -.136E-01 -.223E-01
   0.115E+01 0.363E+00 0.258E+04   -.118E+01 -.411E+00 -.258E+04   0.380E-02 -.122E-01 -.494E+00   0.318E-02 0.121E-01 0.371E-01
   0.237E+02 -.659E+01 -.246E+04   -.238E+02 0.679E+01 0.246E+04   0.123E+00 -.220E+00 0.928E+00   -.126E-01 -.579E-02 -.899E-02
   0.710E+01 0.644E+01 -.794E+03   -.714E+01 -.640E+01 0.794E+03   0.317E-01 -.575E-01 0.293E-01   -.576E-02 0.640E-02 -.207E-02
   0.565E+01 0.108E+01 0.897E+03   -.570E+01 -.108E+01 -.897E+03   -.538E-02 -.120E-01 0.238E-01   0.373E-02 0.395E-02 0.130E-01
   0.218E+01 -.849E+02 -.411E+04   -.219E+01 0.853E+02 0.411E+04   0.128E-01 -.393E+00 -.124E+01   -.186E-01 -.765E-02 0.956E-02
   0.569E+00 0.106E+00 0.428E+04   -.584E+00 -.129E+00 -.428E+04   -.136E-01 -.286E-02 0.123E+01   0.371E-01 0.364E-01 -.268E-02
   0.842E-01 0.659E-01 0.576E+04   -.920E-01 -.107E+00 -.575E+04   -.771E-02 0.173E-01 -.637E+01   0.183E-01 0.586E-02 0.979E-03
   0.699E+02 0.116E+02 -.572E+04   -.690E+02 -.117E+02 0.571E+04   -.771E+00 0.171E+00 0.695E+01   0.162E-01 0.336E-01 0.493E-02
   0.112E+01 0.254E+00 0.258E+04   -.113E+01 -.252E+00 -.258E+04   -.257E-02 0.474E-03 -.509E+00   0.249E-02 -.402E-03 0.143E-01
   0.171E+02 -.184E+01 -.245E+04   -.175E+02 0.171E+01 0.245E+04   0.315E+00 0.154E+00 0.768E+00   -.709E-02 -.199E-02 -.352E-01
   0.532E+01 0.401E+01 -.809E+03   -.535E+01 -.400E+01 0.809E+03   0.536E-01 -.655E-02 -.225E-01   -.111E-01 -.111E-01 -.491E-02
   0.559E+01 -.518E+00 0.899E+03   -.563E+01 0.479E+00 -.899E+03   -.424E-01 0.223E-01 0.296E-01   0.653E-02 -.735E-02 0.213E-02
   -.181E+02 0.635E+02 -.434E+04   0.176E+02 -.628E+02 0.434E+04   0.571E+00 -.667E+00 -.103E+01   -.266E-01 -.548E-01 -.446E-01
   0.527E+00 -.110E-01 0.428E+04   -.564E+00 0.505E-01 -.428E+04   0.677E-02 0.790E-02 0.123E+01   0.359E-01 -.332E-01 -.596E-02
   0.704E-01 -.516E-01 0.576E+04   -.984E-01 0.138E+00 -.575E+04   0.288E-02 -.150E-01 -.631E+01   0.183E-01 -.369E-01 0.406E-02
   -.135E+03 0.952E+02 -.575E+04   0.133E+03 -.938E+02 0.574E+04   0.145E+01 -.139E+01 0.476E+01   -.463E-01 -.166E-01 -.186E-01
   0.134E+01 -.545E+00 0.258E+04   -.136E+01 0.551E+00 -.258E+04   0.380E-02 0.248E-01 -.503E+00   0.478E-02 -.121E-01 0.292E-01
   -.363E+01 0.697E+01 -.247E+04   0.394E+01 -.709E+01 0.247E+04   -.257E+00 0.127E+00 0.657E+00   -.176E-01 0.527E-02 -.117E-04
   0.980E+01 -.680E+01 -.797E+03   -.983E+01 0.674E+01 0.797E+03   0.331E-01 0.551E-01 0.715E-01   -.326E-02 0.257E-02 0.210E-02
   0.678E+01 -.794E+00 0.894E+03   -.680E+01 0.784E+00 -.894E+03   -.301E-01 -.145E-01 0.616E-01   0.540E-02 0.619E-02 0.165E-01
   0.366E+01 0.341E+02 -.420E+04   -.385E+01 -.347E+02 0.421E+04   0.225E+00 0.490E+00 -.123E+01   -.198E-01 0.674E-01 -.174E-01
   0.617E+00 -.680E-01 0.428E+04   -.643E+00 0.785E-01 -.428E+04   -.135E-01 -.298E-02 0.120E+01   0.374E-01 -.306E-02 0.244E-01
   0.600E+01 -.157E+02 -.426E+03   -.607E+01 0.164E+02 0.428E+03   0.362E-01 -.567E+00 -.190E+01   0.126E-03 -.196E-03 0.255E-02
   -.313E+02 0.484E+02 -.380E+03   0.343E+02 -.531E+02 0.384E+03   -.295E+01 0.482E+01 -.408E+01   -.971E-04 -.244E-03 0.106E-02
   0.463E+02 -.359E+02 -.383E+03   -.515E+02 0.395E+02 0.387E+03   0.512E+01 -.355E+01 -.350E+01   0.124E-02 0.107E-02 0.479E-03
   -.158E+02 0.512E+00 -.196E+04   0.207E+02 0.317E+01 0.195E+04   -.477E+01 -.390E+01 0.130E+02   -.119E-02 0.921E-02 -.934E-03
 -----------------------------------------------------------------------------------------------
   0.209E+01 0.490E+01 0.781E+01   0.679E-12 -.583E-12 0.250E-11   -.208E+01 -.491E+01 -.749E+01   -.492E-02 0.108E-01 -.291E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.013990      0.024931      1.644345
      2.30985      2.64195     17.83818         0.048286      0.090500     -0.004763
      0.79509      0.79509      9.97546        -0.019472      0.025996      0.021150
      2.39207      2.37846     14.74047         0.000316      0.064609      0.020387
      0.79935      0.78793     13.15426         0.019770      0.015580      0.028484
      2.38528      2.38528     11.56565         0.054391     -0.031165      0.086410
      0.84111      0.75123     16.33428         0.031277     -0.000478     -0.014696
      2.38528      2.38528      8.38528        -0.003741     -0.003304     -1.643634
      0.79509      3.97546      6.79509         0.037647     -0.020163      1.645941
      2.25142      5.36952     17.94295        -0.079057     -0.022390      0.100406
      0.79509      3.97546      9.97546         0.019689      0.023162     -0.065193
      2.39212      5.56020     14.75314         0.030979     -0.006608     -0.011727
      0.78914      3.97605     13.15074         0.010133      0.011690     -0.012704
      2.38528      5.56565     11.56565         0.027189      0.003738      0.102072
      0.73744      3.96660     16.30290        -0.012062     -0.012511      0.035650
      2.38528      5.56565      8.38528        -0.003893     -0.012586     -1.632350
      0.79509      7.15583      6.79509        -0.030024     -0.017378      1.633946
      2.36107      8.63432     17.78650         0.063633     -0.033400     -0.021952
      0.79509      7.15583      9.97546        -0.000684     -0.021427      0.051730
      2.39603      8.71620     14.70192         0.026178      0.012991     -0.012080
      0.79328      7.15426     13.15626         0.025662     -0.024420      0.007862
      2.38528      8.74602     11.56565         0.050277     -0.059343     -0.201547
      0.81164      7.14634     16.36000         0.043867     -0.003786      0.005402
      2.38528      8.74602      8.38528         0.005112     -0.003510     -1.655518
      3.97546      0.79509      6.79509         0.016775      0.028318      1.636131
      5.39513      2.21460     17.81896        -0.008368     -0.004975      0.029497
      3.97546      0.79509      9.97546         0.022786      0.006181      0.087813
      5.55494      2.39509     14.74468         0.030673      0.013005     -0.003485
      3.97960      0.78613     13.16575        -0.042974      0.026574      0.002749
      5.56565      2.38528     11.56565        -0.002345     -0.001343      0.001752
      3.93615      0.74324     16.38528        -0.012241      0.019436     -0.086096
      5.56565      2.38528      8.38528        -0.009526     -0.000904     -1.672003
      3.97546      3.97546      6.79509        -0.035484     -0.000271      1.641529
      5.55560      5.59968     17.91734        -0.100968     -0.060888     -0.033864
      3.97546      3.97546      9.97546        -0.022755      0.011526     -0.031328
      5.57254      5.56604     14.75836         0.048666     -0.002624     -0.057189
      3.97930      3.97358     13.16066        -0.001565      0.015770     -0.000709
      5.56565      5.56565     11.56565         0.045219     -0.014640      0.010583
      3.99121      3.97336     16.36057        -0.005995      0.015065      0.039436
      5.56565      5.56565      8.38528         0.002373      0.016327     -1.644418
      3.97546      7.15583      6.79509         0.026292     -0.030094      1.643561
      5.81443      8.87424     17.85577        -0.027539     -0.004204     -0.009549
      3.97546      7.15583      9.97546         0.003215     -0.007439      0.058214
      5.57407      8.73754     14.77805        -0.034912      0.007568     -0.055525
      3.98225      7.15150     13.16366        -0.011853     -0.016099      0.003010
      5.56565      8.74602     11.56565         0.012378     -0.024852      0.152346
      3.98243      7.13541     16.40966         0.018271     -0.037352      0.042769
      5.56565      8.74602      8.38528         0.007730      0.001369     -1.634193
      7.15583      0.79509      6.79509         0.001573     -0.022062      1.651927
      8.97810      2.18807     17.84385        -0.071955     -0.002879     -0.029856
      7.15583      0.79509      9.97546        -0.016017     -0.048056     -0.034895
      8.74825      2.38899     14.72715        -0.033781     -0.026368     -0.009190
      7.15138      0.80100     13.16363        -0.006862     -0.007406      0.000970
      8.74602      2.38528     11.56565        -0.044538     -0.006172     -0.038392
      7.15651      0.86834     16.33629        -0.022944     -0.004057     -0.106668
      8.74602      2.38528      8.38528         0.007706      0.010993     -1.679884
      7.15583      3.97546      6.79509         0.002774     -0.017819      1.653756
      8.86055      5.61358     17.78230         0.107421      0.083316     -0.023504
      7.15583      3.97546      9.97546        -0.002226      0.001954      0.189498
      8.73076      5.56548     14.72733        -0.031068      0.020782     -0.043441
      7.14725      3.98011     13.17060         0.011989     -0.011414     -0.005072
      8.74602      5.56565     11.56565        -0.073955     -0.024624     -0.086499
      7.13582      4.00063     16.44026         0.008448     -0.016954      0.005430
      8.74602      5.56565      8.38528         0.005705      0.014262     -1.644700
      7.15583      7.15583      6.79509        -0.006850      0.034158      1.645155
      8.58284      8.92824     17.85180        -0.033584     -0.049916      0.018929
      7.15583      7.15583      9.97546        -0.006844      0.019108     -0.025542
      8.74181      8.74429     14.74947         0.030923      0.012425     -0.027223
      7.15395      7.15564     13.16432         0.000504     -0.003758     -0.040482
      8.74602      8.74602     11.56565        -0.044646     -0.018298      0.111067
      7.18181      7.15158     16.38478         0.013374      0.007970     -0.057854
      8.74602      8.74602      8.38528        -0.001839      0.004413     -1.635366
      2.26783      5.90933     19.64043        -0.034680      0.091721     -0.019914
      5.81541      4.78714     20.48291         0.010385      0.190903     -0.122075
      4.66072      5.99824     20.38842        -0.098277      0.015638      0.038823
      5.38694      5.49533     19.87262         0.079925     -0.204045      0.086349
 -----------------------------------------------------------------------------------
    total drift:                                0.004919      0.000074      0.024756


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7199346581 eV

  energy  without entropy=     -906.7720236311  energy(sigma->0) =     -906.73729765
 
 d Force = 0.2207077E-02[ 0.554E-03, 0.386E-02]  d Energy = 0.2270737E-02-0.637E-04
 d Force = 0.1209401E+03[ 0.121E+03, 0.121E+03]  d Ewald  = 0.1209401E+03-0.445E-05


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




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




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




----------------------------------------- Iteration   37(   1)  ---------------------------------------



 eigenvalue-minimisations  : 47056
 total energy-change (2. order) : 0.8611575E-02  (-0.7868127E-01)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8073861 magnetization 

  free energy =  -0.906711325814E+03  energy without entropy=  -0.906763323948E+03


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




----------------------------------------- Iteration   37(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49316
 total energy-change (2. order) :-0.1332703E-01  (-0.1468805E-01)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8069353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  0.7751

  free energy =  -0.906724652843E+03  energy without entropy=  -0.906777269699E+03


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




----------------------------------------- Iteration   37(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58456
 total energy-change (2. order) :-0.2417934E-02  (-0.8490612E-03)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8071636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.7790  0.2096

  free energy =  -0.906727070777E+03  energy without entropy=  -0.906774697338E+03


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




----------------------------------------- Iteration   37(   4)  ---------------------------------------



 eigenvalue-minimisations  : 60016
 total energy-change (2. order) : 0.2367772E-02  (-0.6027162E-03)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8067832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.9664  0.9664  0.0902

  free energy =  -0.906724703005E+03  energy without entropy=  -0.906777565330E+03


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




----------------------------------------- Iteration   37(   5)  ---------------------------------------



 eigenvalue-minimisations  : 57912
 total energy-change (2. order) :-0.1140428E-03  (-0.1524229E-03)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8088639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  1.8080  0.9586  0.0891  0.2639

  free energy =  -0.906724817048E+03  energy without entropy=  -0.906776652271E+03


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




----------------------------------------- Iteration   37(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57456
 total energy-change (2. order) : 0.2417102E-03  (-0.9094942E-04)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8075325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  1.9281  0.9284  0.5134  0.0893  0.2509

  free energy =  -0.906724575338E+03  energy without entropy=  -0.906776641760E+03


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




----------------------------------------- Iteration   37(   7)  ---------------------------------------



 eigenvalue-minimisations  : 55712
 total energy-change (2. order) : 0.1308671E-04  (-0.2310503E-04)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8080964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  1.9362  0.9388  0.9388  0.0893  0.2482  0.3302

  free energy =  -0.906724562251E+03  energy without entropy=  -0.906776602956E+03


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




----------------------------------------- Iteration   37(   8)  ---------------------------------------



 eigenvalue-minimisations  : 44552
 total energy-change (2. order) : 0.7438008E-05  (-0.6690208E-05)
 number of electron    1015.9998908 magnetization 
 augmentation part      306.8080964 magnetization 

  free energy =  -0.906724554813E+03  energy without entropy=  -0.906776594201E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1393       2 -68.1331       3 -68.2162       4 -68.2423       5 -68.2028
       6 -68.1857       7 -68.1084       8 -68.1025       9 -68.1455      10 -68.0228
      11 -68.2219      12 -68.2234      13 -68.2001      14 -68.1718      15 -68.0623
      16 -68.1078      17 -68.1411      18 -68.1367      19 -68.2167      20 -68.2141
      21 -68.1963      22 -68.1811      23 -68.0864      24 -68.1003      25 -68.1402
      26 -68.0873      27 -68.2173      28 -68.2369      29 -68.1968      30 -68.1869
      31 -68.1194      32 -68.1033      33 -68.1464      34 -68.2273      35 -68.2221
      36 -68.2124      37 -68.2096      38 -68.1761      39 -68.0839      40 -68.1062
      41 -68.1448      42 -68.1593      43 -68.2229      44 -68.2583      45 -68.2044
      46 -68.1838      47 -68.1161      48 -68.1080      49 -68.1515      50 -68.0772
      51 -68.2275      52 -68.2226      53 -68.2177      54 -68.1855      55 -68.0847
      56 -68.1013      57 -68.1369      58 -68.0958      59 -68.2082      60 -68.2249
      61 -68.1917      62 -68.1758      63 -68.1215      64 -68.1041      65 -68.1472
      66 -68.1472      67 -68.2252      68 -68.2427      69 -68.2138      70 -68.1850
      71 -68.1139      72 -68.1056      73 -31.5367      74 -35.9342      75 -35.8146
      76 -65.5516
 
 
 
 E-fermi :   3.8426     XC(G=0):  -8.0239     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2619      2.00000
      2     -70.2275      2.00000
      3     -70.2178      2.00000
      4     -70.2123      2.00000
      5     -70.2082      2.00000
      6     -70.2056      2.00000
      7     -70.1958      2.00000
      8     -70.1933      2.00000
      9     -70.1901      2.00000
     10     -70.1894      2.00000
     11     -70.1861      2.00000
     12     -70.1842      2.00000
     13     -70.1822      2.00000
     14     -70.1783      2.00000
     15     -70.1758      2.00000
     16     -70.1736      2.00000
     17     -70.1722      2.00000
     18     -70.1684      2.00000
     19     -70.1667      2.00000
     20     -70.1629      2.00000
     21     -70.1548      2.00000
     22     -70.1522      2.00000
     23     -70.1482      2.00000
     24     -70.1471      2.00000
     25     -70.1444      2.00000
     26     -70.1436      2.00000
     27     -70.1419      2.00000
     28     -70.1388      2.00000
     29     -70.1354      2.00000
     30     -70.1201      2.00000
     31     -70.1191      2.00000
     32     -70.1162      2.00000
     33     -70.1152      2.00000
     34     -70.1148      2.00000
     35     -70.1090      2.00000
     36     -70.1059      2.00000
     37     -70.1056      2.00000
     38     -70.1036      2.00000
     39     -70.1025      2.00000
     40     -70.0994      2.00000
     41     -70.0968      2.00000
     42     -70.0908      2.00000
     43     -70.0878      2.00000
     44     -70.0866      2.00000
     45     -70.0840      2.00000
     46     -70.0820      2.00000
     47     -70.0744      2.00000
     48     -70.0734      2.00000
     49     -70.0731      2.00000
     50     -70.0705      2.00000
     51     -70.0699      2.00000
     52     -70.0677      2.00000
     53     -70.0623      2.00000
     54     -70.0561      2.00000
     55     -70.0451      2.00000
     56     -70.0406      2.00000
     57     -70.0401      2.00000
     58     -70.0382      2.00000
     59     -70.0373      2.00000
     60     -70.0354      2.00000
     61     -70.0329      2.00000
     62     -70.0304      2.00000
     63     -70.0300      2.00000
     64     -70.0279      2.00000
     65     -70.0278      2.00000
     66     -70.0168      2.00000
     67     -70.0039      2.00000
     68     -70.0018      2.00000
     69     -69.9905      2.00000
     70     -69.9869      2.00000
     71     -69.9718      2.00000
     72     -69.9462      2.00000
     73     -35.0252      2.00000
     74     -35.0147      2.00000
     75     -34.9996      2.00000
     76     -34.9922      2.00000
     77     -34.9635      2.00000
     78     -34.9598      2.00000
     79     -34.9536      2.00000
     80     -34.9472      2.00000
     81     -34.9434      2.00000
     82     -34.9414      2.00000
     83     -34.9386      2.00000
     84     -34.9370      2.00000
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 k-point    28 :      -0.2000    0.4000    0.3333
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 k-point    29 :      -0.4000   -0.2000    0.3333
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    386       0.6384      2.00000
    387       0.6553      2.00000
    388       0.7089      2.00000
    389       0.7416      2.00000
    390       0.7553      2.00000
    391       0.7776      2.00000
    392       0.8174      2.00000
    393       0.8436      2.00000
    394       0.8589      2.00000
    395       0.8797      2.00000
    396       0.8849      2.00000
    397       0.9147      2.00000
    398       0.9214      2.00000
    399       0.9345      2.00000
    400       0.9826      2.00000
    401       1.0036      2.00000
    402       1.0418      2.00000
    403       1.0595      2.00000
    404       1.1047      2.00000
    405       1.1308      2.00000
    406       1.1358      2.00000
    407       1.1669      2.00000
    408       1.2058      2.00000
    409       1.2255      2.00000
    410       1.2310      2.00000
    411       1.2553      2.00000
    412       1.3116      2.00000
    413       1.3213      2.00000
    414       1.3373      2.00000
    415       1.3524      2.00000
    416       1.3695      2.00000
    417       1.3794      2.00000
    418       1.4003      2.00000
    419       1.4046      2.00000
    420       1.4135      2.00000
    421       1.4344      2.00000
    422       1.4481      2.00000
    423       1.5086      2.00000
    424       1.5244      2.00000
    425       1.5332      2.00000
    426       1.5423      2.00000
    427       1.5454      2.00000
    428       1.5605      2.00000
    429       1.5804      2.00000
    430       1.6050      2.00000
    431       1.6266      2.00000
    432       1.6768      2.00000
    433       1.7093      2.00000
    434       1.7134      2.00000
    435       1.7672      2.00000
    436       1.7728      2.00000
    437       1.7833      2.00000
    438       1.7851      2.00000
    439       1.8083      2.00000
    440       1.8158      2.00000
    441       1.8278      2.00000
    442       1.8453      2.00000
    443       1.8779      2.00000
    444       1.9048      2.00000
    445       1.9294      2.00000
    446       1.9513      2.00000
    447       1.9621      2.00000
    448       1.9708      2.00000
    449       1.9869      2.00000
    450       2.0086      2.00000
    451       2.0692      2.00000
    452       2.0852      2.00000
    453       2.1011      2.00000
    454       2.1159      2.00000
    455       2.1392      2.00000
    456       2.1512      2.00000
    457       2.1624      2.00000
    458       2.1680      2.00000
    459       2.2099      2.00000
    460       2.2300      2.00000
    461       2.2539      2.00000
    462       2.2661      2.00000
    463       2.2892      2.00000
    464       2.3154      2.00000
    465       2.3190      2.00000
    466       2.3516      2.00000
    467       2.3872      2.00000
    468       2.5027      2.00000
    469       2.5229      2.00000
    470       2.5538      2.00000
    471       2.5990      2.00000
    472       2.6184      2.00000
    473       2.6355      2.00000
    474       2.6798      2.00000
    475       2.7212      2.00000
    476       2.8204      2.00000
    477       2.9027      2.00000
    478       2.9308      2.00000
    479       2.9569      2.00000
    480       3.0609      2.00000
    481       3.0961      2.00000
    482       3.1627      2.00002
    483       3.1896      2.00004
    484       3.2389      2.00017
    485       3.2683      2.00038
    486       3.3163      2.00126
    487       3.3558      2.00310
    488       3.3728      2.00443
    489       3.4014      2.00779
    490       3.4392      2.01513
    491       3.4548      2.01938
    492       3.4672      2.02331
    493       3.4711      2.02467
    494       3.4927      2.03292
    495       3.5062      2.03868
    496       3.5082      2.03957
    497       3.5088      2.03986
    498       3.5750      2.06755
    499       3.5867      2.07007
    500       3.6053      2.07044
    501       3.6279      2.06230
    502       3.6523      2.03857
    503       3.6686      2.01163
    504       3.6825      1.98029
    505       3.6884      1.96426
    506       3.7223      1.84116
    507       3.7417      1.74501
    508       3.7831      1.47943
    509       3.8351      1.06286
    510       3.9114      0.45376
    511       3.9607      0.16833
    512       3.9745      0.10997
    513       3.9964      0.03664
    514       4.0270     -0.03012
    515       4.1378     -0.05742
    516       4.1687     -0.04329
    517       4.2288     -0.01984
    518       4.2766     -0.00888
    519       4.2845     -0.00766
    520       4.3300     -0.00305
    521       4.3963     -0.00064
    522       4.4294     -0.00027
    523       4.5161     -0.00002
    524       4.5480     -0.00001
    525       4.5910     -0.00000
    526       4.6442     -0.00000
    527       4.6491     -0.00000
    528       4.7063     -0.00000
    529       4.7156     -0.00000
    530       4.7306     -0.00000
    531       4.8036     -0.00000
    532       4.8351     -0.00000
    533       4.9291     -0.00000
    534       4.9569     -0.00000
    535       4.9773     -0.00000
    536       5.0015     -0.00000
    537       5.0117     -0.00000
    538       5.0338     -0.00000
    539       5.0418     -0.00000
    540       5.0714     -0.00000
    541       5.1003     -0.00000
    542       5.1220     -0.00000
    543       5.1291     -0.00000
    544       5.1512     -0.00000
    545       5.1685     -0.00000
    546       5.2021     -0.00000
    547       5.2257     -0.00000
    548       5.2641     -0.00000
    549       5.3245     -0.00000
    550       5.3278     -0.00000
    551       5.3708     -0.00000
    552       5.3803     -0.00000
    553       5.3967     -0.00000
    554       5.4034     -0.00000
    555       5.4140     -0.00000
    556       5.4341     -0.00000
    557       5.4584     -0.00000
    558       5.4743     -0.00000
    559       5.4874     -0.00000
    560       5.5079     -0.00000
    561       5.5321     -0.00000
    562       5.5383     -0.00000
    563       5.5536     -0.00000
    564       5.5751     -0.00000
    565       5.6150     -0.00000
    566       5.6308     -0.00000
    567       5.6422     -0.00000
    568       5.6610     -0.00000
    569       5.6740     -0.00000
    570       5.6933     -0.00000
    571       5.6979     -0.00000
    572       5.7321     -0.00000
    573       5.7396     -0.00000
    574       5.7516     -0.00000
    575       5.7835     -0.00000
    576       5.7907     -0.00000
    577       5.8079     -0.00000
    578       5.8428     -0.00000
    579       5.8551     -0.00000
    580       5.8810     -0.00000
    581       5.9052     -0.00000
    582       5.9145     -0.00000
    583       5.9382     -0.00000
    584       6.0090     -0.00000
    585       6.0366     -0.00000
    586       6.0432     -0.00000
    587       6.0724     -0.00000
    588       6.1081     -0.00000
    589       6.1199     -0.00000
    590       6.1449     -0.00000
    591       6.1780     -0.00000
    592       6.1807     -0.00000
    593       6.2102     -0.00000
    594       6.2231     -0.00000
    595       6.2316     -0.00000
    596       6.2582     -0.00000
    597       6.2686     -0.00000
    598       6.2972     -0.00000
    599       6.3108     -0.00000
    600       6.3311     -0.00000
    601       6.3413     -0.00000
    602       6.3634     -0.00000
    603       6.3745     -0.00000
    604       6.3884     -0.00000
    605       6.4035     -0.00000
    606       6.4127     -0.00000
    607       6.4327     -0.00000
    608       6.5204     -0.00000
    609       6.5454     -0.00000
    610       6.5638     -0.00000
    611       6.5751     -0.00000
    612       6.6168     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.142   0.000  -0.000
  0.063   0.007  -0.000 -28.431   0.000   0.000   9.213  -0.000
 -0.000   0.000   0.000   0.000 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.289  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.001  -1.943   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.021  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.289   0.000  -0.004  -0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.021   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.001   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000  -0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456974.35581456938.45802************    -6.39123     4.21798   -10.79363
  Hartree490152.58826490108.48248************    22.06458     6.99333     6.63578
  E(xc)   -4793.36458 -4793.35728 -4798.95084    -0.22360     0.03176    -0.08653
  Local  ************************992070.46979   -24.40923   -14.41271     2.18573
  n-local   -94.87896   -94.43946  -133.74961    -0.24262     2.36071    -0.97860
  augment  4736.77908  4736.12994  4719.62887    -0.18245    -0.31428     0.16308
  Kinetic 12686.42016 12681.91998 12673.38042    11.03955     2.01247     2.36176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -49.9040579    -51.6004602    -27.3404150      1.6549982      0.8892671     -0.5124084
  in kB      -35.5282790    -36.7360015    -19.4645071      1.1782456      0.6330974     -0.3647998
  external PRESSURE =     -30.5762626 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.340E-02 0.192E-02 0.576E+04   -.341E-01 -.110E-01 -.575E+04   -.517E-04 -.608E-02 -.636E+01   0.174E-01 0.397E-01 0.479E-01
   -.410E+02 0.196E+03 -.572E+04   0.405E+02 -.194E+03 0.572E+04   0.541E+00 -.195E+01 0.462E+01   -.134E-01 0.529E-01 -.608E-01
   0.279E+00 -.236E+00 0.258E+04   -.296E+00 0.240E+00 -.258E+04   -.897E-02 0.758E-02 -.533E+00   0.768E-02 0.143E-01 0.557E-01
   -.140E+02 0.132E+02 -.246E+04   0.141E+02 -.134E+02 0.246E+04   -.157E+00 0.285E+00 0.701E+00   -.448E-02 0.203E-01 -.808E-01
   0.316E+01 -.282E+01 -.788E+03   -.306E+01 0.281E+01 0.788E+03   -.741E-01 0.227E-01 0.159E-02   -.821E-02 0.576E-02 -.377E-01
   -.536E+01 0.322E+00 0.894E+03   0.540E+01 -.365E+00 -.894E+03   0.162E-01 -.169E-02 0.400E-01   -.454E-02 0.127E-01 0.881E-02
   -.639E+02 0.356E+02 -.418E+04   0.641E+02 -.357E+02 0.418E+04   -.129E+00 0.165E+00 -.108E+01   -.433E-01 0.160E-02 -.110E+00
   -.553E+00 -.759E-02 0.428E+04   0.569E+00 -.609E-01 -.428E+04   0.303E-02 0.158E-01 0.121E+01   -.230E-01 0.496E-01 0.477E-01
   0.563E-01 0.648E-01 0.576E+04   -.185E-01 -.100E+00 -.575E+04   -.156E-01 0.634E-02 -.632E+01   0.160E-01 0.106E-01 0.412E-01
   -.281E+02 -.118E+03 -.567E+04   0.267E+02 0.118E+03 0.567E+04   0.139E+01 -.291E-03 -.170E-01   -.681E-01 0.746E-02 -.345E-01
   -.337E+00 0.175E+00 0.258E+04   0.334E+00 -.166E+00 -.258E+04   0.139E-01 0.106E-01 -.530E+00   0.858E-02 0.291E-02 0.301E-01
   -.156E+02 -.135E+02 -.248E+04   0.158E+02 0.137E+02 0.248E+04   -.161E+00 -.227E+00 0.158E+00   -.367E-02 -.764E-02 -.619E-01
   -.834E+01 -.112E+01 -.777E+03   0.828E+01 0.116E+01 0.777E+03   0.539E-01 -.292E-01 -.517E-01   0.306E-02 -.572E-03 -.401E-01
   -.526E+01 0.458E-02 0.893E+03   0.529E+01 0.277E-01 -.893E+03   0.176E-01 -.199E-01 0.493E-01   -.959E-02 -.115E-01 0.836E-02
   0.551E+02 0.521E+01 -.407E+04   -.552E+02 -.505E+01 0.407E+04   0.394E-01 -.198E+00 -.119E+01   -.128E-01 0.200E-01 -.811E-01
   -.549E+00 0.107E-01 0.428E+04   0.571E+00 0.161E-01 -.428E+04   0.323E-02 0.224E-02 0.120E+01   -.294E-01 -.419E-01 0.398E-01
   -.234E-01 -.822E-01 0.576E+04   -.270E-01 0.111E+00 -.575E+04   0.511E-02 0.321E-02 -.635E+01   0.161E-01 -.502E-01 0.463E-01
   -.111E+02 -.615E+02 -.574E+04   0.112E+02 0.614E+02 0.574E+04   -.114E+00 0.655E-01 0.807E+01   0.703E-02 -.333E-01 -.556E-01
   -.443E-01 -.336E-01 0.258E+04   0.393E-01 0.399E-01 -.258E+04   -.338E-02 -.102E-01 -.515E+00   0.768E-02 -.179E-01 0.487E-01
   -.138E+02 0.756E+00 -.245E+04   0.139E+02 -.866E+00 0.244E+04   -.537E-01 0.137E+00 0.114E+01   -.671E-02 -.938E-02 -.779E-01
   0.190E+01 0.400E+01 -.790E+03   -.189E+01 -.397E+01 0.790E+03   0.175E-01 -.434E-01 -.812E-01   -.113E-02 -.111E-01 -.320E-01
   -.583E+01 0.136E+01 0.901E+03   0.587E+01 -.139E+01 -.901E+03   0.150E-01 -.357E-01 -.265E-01   -.620E-02 0.157E-02 0.118E-01
   0.468E+01 -.486E+02 -.421E+04   -.438E+01 0.485E+02 0.421E+04   -.241E+00 0.154E+00 -.109E+01   -.209E-01 -.347E-01 -.571E-01
   -.553E+00 -.374E-01 0.428E+04   0.580E+00 0.391E-01 -.428E+04   0.309E-02 0.225E-02 0.125E+01   -.244E-01 -.772E-02 0.804E-01
   -.961E-01 0.979E-02 0.576E+04   0.148E+00 -.149E-01 -.575E+04   0.438E-02 -.716E-02 -.635E+01   -.386E-01 0.406E-01 0.521E-01
   -.612E+02 -.582E+02 -.572E+04   0.606E+02 0.569E+02 0.571E+04   0.626E+00 0.125E+01 0.646E+01   0.282E-01 0.104E-01 -.576E-01
   -.152E+01 -.183E+00 0.258E+04   0.153E+01 0.171E+00 -.258E+04   0.211E-01 0.229E-02 -.480E+00   -.130E-01 0.165E-01 0.672E-01
   -.516E+01 -.504E+01 -.248E+04   0.523E+01 0.542E+01 0.248E+04   -.625E-01 -.366E+00 0.748E+00   0.136E-01 0.715E-02 -.749E-01
   -.108E+02 -.133E+01 -.804E+03   0.107E+02 0.133E+01 0.804E+03   0.245E-01 0.117E-01 -.680E-01   -.631E-03 0.867E-02 -.355E-01
   0.428E+00 0.120E+01 0.893E+03   -.419E+00 -.124E+01 -.893E+03   -.142E-01 0.274E-01 0.864E-01   -.162E-02 0.670E-02 0.166E-01
   0.563E+02 0.278E+02 -.425E+04   -.565E+02 -.280E+02 0.425E+04   0.209E+00 0.277E+00 -.101E+01   -.499E-03 -.985E-02 -.112E+00
   -.703E-02 0.936E-01 0.428E+04   0.188E-01 -.130E+00 -.428E+04   -.250E-02 -.946E-02 0.123E+01   -.187E-01 0.453E-01 0.816E-01
   -.134E+00 0.107E+00 0.576E+04   0.123E+00 -.106E+00 -.575E+04   0.183E-01 -.599E-02 -.632E+01   -.427E-01 0.440E-02 0.458E-01
   -.458E+02 -.207E-01 -.548E+04   0.459E+02 -.383E+00 0.548E+04   -.153E+00 0.319E+00 0.217E+01   -.259E-02 0.739E-02 -.570E-01
   -.101E+01 0.874E-01 0.258E+04   0.102E+01 -.706E-01 -.258E+04   -.179E-01 -.435E-02 -.509E+00   -.158E-01 -.131E-02 0.425E-01
   0.521E+00 -.382E+01 -.249E+04   -.296E+00 0.366E+01 0.249E+04   -.186E+00 0.161E+00 -.341E+00   0.317E-02 -.950E-02 -.815E-01
   -.786E+00 -.416E+01 -.793E+03   0.870E+00 0.417E+01 0.793E+03   -.704E-01 0.573E-02 0.401E-01   -.739E-02 -.202E-03 -.302E-01
   0.449E+00 -.774E+00 0.893E+03   -.394E+00 0.749E+00 -.893E+03   -.102E-01 0.201E-01 0.693E-01   -.280E-02 -.114E-01 0.166E-01
   -.501E+02 -.172E+02 -.416E+04   0.503E+02 0.177E+02 0.416E+04   -.194E+00 -.558E+00 -.121E+01   -.105E-01 0.236E-01 -.106E+00
   0.257E-01 -.578E-02 0.428E+04   -.733E-02 0.533E-01 -.428E+04   0.109E-02 0.110E-01 0.124E+01   -.176E-01 -.428E-01 0.750E-01
   -.567E-01 -.116E+00 0.576E+04   0.136E+00 0.121E+00 -.575E+04   -.954E-02 0.975E-02 -.632E+01   -.434E-01 -.450E-01 0.501E-01
   0.148E+03 0.477E+02 -.573E+04   -.147E+03 -.462E+02 0.572E+04   -.148E+01 -.151E+01 0.546E+01   0.478E-02 -.204E-01 -.623E-01
   -.135E+01 -.688E-01 0.258E+04   0.135E+01 0.865E-01 -.258E+04   0.145E-01 -.887E-02 -.498E+00   -.169E-01 -.155E-01 0.617E-01
   0.182E+02 0.779E+01 -.250E+04   -.185E+02 -.791E+01 0.250E+04   0.331E+00 0.118E+00 0.499E+00   0.854E-02 0.354E-02 -.756E-01
   -.117E+02 0.357E+01 -.804E+03   0.117E+02 -.355E+01 0.804E+03   -.163E-01 -.173E-01 0.362E-01   -.688E-02 -.127E-01 -.287E-01
   -.112E+01 0.718E-01 0.888E+03   0.111E+01 -.677E-01 -.888E+03   0.765E-02 -.369E-01 0.137E+00   0.994E-03 0.694E-02 0.224E-01
   -.280E+01 -.201E+02 -.427E+04   0.305E+01 0.194E+02 0.427E+04   -.225E+00 0.613E+00 -.109E+01   -.430E-02 -.930E-02 -.814E-01
   -.360E-01 -.695E-01 0.428E+04   0.578E-01 0.753E-01 -.428E+04   0.421E-02 -.246E-02 0.120E+01   -.183E-01 -.255E-02 0.114E+00
   0.940E-01 -.442E-01 0.576E+04   -.114E+00 -.251E-01 -.575E+04   -.514E-03 0.644E-02 -.632E+01   0.212E-01 0.404E-01 0.527E-01
   0.106E+03 -.100E+03 -.575E+04   -.105E+03 0.989E+02 0.575E+04   -.114E+01 0.130E+01 0.558E+01   -.365E-01 0.289E-01 -.713E-01
   0.123E+01 0.302E+00 0.258E+04   -.126E+01 -.354E+00 -.258E+04   0.425E-02 -.108E-01 -.496E+00   0.451E-02 0.153E-01 0.788E-01
   0.233E+02 -.648E+01 -.246E+04   -.234E+02 0.667E+01 0.246E+04   0.131E+00 -.214E+00 0.924E+00   -.935E-02 0.436E-02 -.526E-01
   0.732E+01 0.622E+01 -.793E+03   -.736E+01 -.618E+01 0.793E+03   0.330E-01 -.550E-01 0.388E-01   0.299E-02 0.970E-02 -.288E-01
   0.571E+01 0.105E+01 0.896E+03   -.575E+01 -.105E+01 -.896E+03   -.889E-02 -.147E-01 0.238E-01   0.890E-02 0.941E-02 0.181E-01
   0.147E+01 -.847E+02 -.411E+04   -.153E+01 0.850E+02 0.411E+04   0.521E-02 -.395E+00 -.124E+01   0.345E-01 0.165E-01 -.102E+00
   0.570E+00 0.893E-01 0.428E+04   -.590E+00 -.125E+00 -.428E+04   -.138E-01 -.347E-02 0.123E+01   0.418E-01 0.504E-01 0.593E-01
   0.888E-01 0.706E-01 0.576E+04   -.105E+00 -.111E+00 -.575E+04   -.797E-02 0.172E-01 -.637E+01   0.267E-01 0.581E-02 0.458E-01
   0.742E+02 0.130E+02 -.571E+04   -.734E+02 -.131E+02 0.571E+04   -.815E+00 0.163E+00 0.691E+01   0.771E-01 0.288E-01 -.411E-01
   0.121E+01 0.292E+00 0.258E+04   -.121E+01 -.289E+00 -.258E+04   -.209E-02 -.188E-03 -.509E+00   0.691E-02 -.985E-03 0.513E-01
   0.168E+02 -.112E+01 -.245E+04   -.171E+02 0.986E+00 0.245E+04   0.326E+00 0.150E+00 0.768E+00   0.429E-02 -.266E-02 -.643E-01
   0.535E+01 0.441E+01 -.809E+03   -.539E+01 -.441E+01 0.809E+03   0.548E-01 -.664E-02 -.238E-01   0.161E-02 -.517E-02 -.239E-01
   0.558E+01 -.354E+00 0.899E+03   -.563E+01 0.315E+00 -.899E+03   -.422E-01 0.223E-01 0.298E-01   0.135E-01 -.956E-02 0.137E-01
   -.178E+02 0.622E+02 -.434E+04   0.172E+02 -.615E+02 0.435E+04   0.564E+00 -.657E+00 -.103E+01   0.216E-01 -.285E-01 -.102E+00
   0.518E+00 0.851E-02 0.428E+04   -.566E+00 0.384E-01 -.428E+04   0.643E-02 0.827E-02 0.123E+01   0.470E-01 -.414E-01 0.502E-01
   0.724E-01 -.404E-01 0.576E+04   -.109E+00 0.136E+00 -.575E+04   0.278E-02 -.149E-01 -.631E+01   0.274E-01 -.462E-01 0.506E-01
   -.135E+03 0.915E+02 -.575E+04   0.134E+03 -.901E+02 0.574E+04   0.145E+01 -.136E+01 0.479E+01   0.679E-02 -.482E-01 -.563E-01
   0.140E+01 -.533E+00 0.258E+04   -.142E+01 0.543E+00 -.258E+04   0.526E-02 0.247E-01 -.505E+00   0.893E-02 -.148E-01 0.721E-01
   -.376E+01 0.609E+01 -.247E+04   0.406E+01 -.619E+01 0.247E+04   -.266E+00 0.125E+00 0.656E+00   -.379E-03 -.169E-02 -.545E-01
   0.989E+01 -.719E+01 -.796E+03   -.993E+01 0.714E+01 0.796E+03   0.361E-01 0.568E-01 0.726E-01   0.645E-02 -.877E-02 -.253E-01
   0.664E+01 -.762E+00 0.894E+03   -.666E+01 0.754E+00 -.894E+03   -.301E-01 -.159E-01 0.613E-01   0.763E-02 0.303E-02 0.218E-01
   0.455E+01 0.355E+02 -.420E+04   -.481E+01 -.360E+02 0.420E+04   0.218E+00 0.479E+00 -.122E+01   0.314E-01 0.181E-01 -.884E-01
   0.605E+00 -.703E-01 0.428E+04   -.636E+00 0.867E-01 -.428E+04   -.137E-01 -.300E-02 0.120E+01   0.428E-01 -.890E-02 0.928E-01
   0.582E+01 -.159E+02 -.426E+03   -.588E+01 0.166E+02 0.428E+03   0.332E-01 -.578E+00 -.190E+01   -.184E-02 -.141E-02 -.307E-02
   -.319E+02 0.484E+02 -.381E+03   0.350E+02 -.531E+02 0.385E+03   -.303E+01 0.485E+01 -.412E+01   0.378E-03 -.249E-04 0.890E-03
   0.463E+02 -.358E+02 -.383E+03   -.515E+02 0.393E+02 0.387E+03   0.512E+01 -.355E+01 -.349E+01   -.527E-03 0.655E-04 0.439E-03
   -.151E+02 0.730E+00 -.196E+04   0.198E+02 0.300E+01 0.195E+04   -.461E+01 -.383E+01 0.131E+02   -.568E-03 -.147E-02 0.153E-02
 -----------------------------------------------------------------------------------------------
   0.201E+01 0.481E+01 0.806E+01   0.255E-11 0.355E-13 0.205E-11   -.201E+01 -.484E+01 -.750E+01   -.413E-02 0.252E-01 -.522E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.013397      0.024526      1.644310
      2.31116      2.64329     17.83841         0.043841      0.077577      0.000635
      0.79509      0.79509      9.97546        -0.018686      0.025743      0.022539
      2.39179      2.37895     14.74227        -0.004964      0.057759     -0.001367
      0.79903      0.78770     13.15430         0.020469      0.018947      0.035844
      2.38528      2.38528     11.56565         0.054231     -0.032158      0.095084
      0.83903      0.75104     16.33517         0.039409      0.000449     -0.000820
      2.38528      2.38528      8.38528        -0.004071     -0.003092     -1.643354
      0.79509      3.97546      6.79509         0.038103     -0.018525      1.646270
      2.24567      5.36786     17.94653        -0.068141     -0.001886      0.079110
      0.79509      3.97546      9.97546         0.019396      0.023064     -0.068134
      2.39289      5.55999     14.75489         0.022916     -0.010740     -0.021944
      0.78922      3.97578     13.15041         0.004551      0.010664     -0.001780
      2.38528      5.56565     11.56565         0.029697      0.000924      0.110335
      0.73616      3.96550     16.30208        -0.006453     -0.019546      0.038859
      2.38528      5.56565      8.38528        -0.004564     -0.012856     -1.632677
      0.79509      7.15583      6.79509        -0.029206     -0.017788      1.633944
      2.36466      8.63476     17.78616         0.052838     -0.033940     -0.006045
      0.79509      7.15583      9.97546        -0.000649     -0.021721      0.050685
      2.39591      8.71622     14.70258         0.023522      0.017883     -0.020511
      0.79364      7.15358     13.15663         0.023033     -0.015309      0.005878
      2.38528      8.74602     11.56565         0.050820     -0.060210     -0.195849
      0.81359      7.14634     16.36080         0.038547      0.011100     -0.014860
      2.38528      8.74602      8.38528         0.004866     -0.003713     -1.655865
      3.97546      0.79509      6.79509         0.017885      0.028349      1.635650
      5.39490      2.21405     17.82069        -0.012923     -0.009542      0.028827
      3.97546      0.79509      9.97546         0.022691      0.006440      0.088873
      5.55507      2.39506     14.74745         0.028863      0.017675     -0.026376
      3.97890      0.78624     13.16661        -0.037229      0.028659     -0.002172
      5.56565      2.38528     11.56565        -0.006380     -0.000841      0.014758
      3.93512      0.74454     16.38547        -0.004367      0.011709     -0.081912
      5.56565      2.38528      8.38528        -0.009473     -0.000809     -1.671923
      3.97546      3.97546      6.79509        -0.035229     -0.000556      1.641917
      5.55706      5.60108     17.91647        -0.109898     -0.077361     -0.023830
      3.97546      3.97546      9.97546        -0.022524      0.011153     -0.027939
      5.57358      5.56604     14.75776         0.041408     -0.005683     -0.043238
      3.97894      3.97335     13.16195         0.007000      0.015286     -0.007473
      5.56565      5.56565     11.56565         0.042221     -0.017045      0.012787
      3.99166      3.97478     16.36273        -0.004377      0.011661      0.030603
      5.56565      5.56565      8.38528         0.001836      0.015788     -1.645774
      3.97546      7.15583      6.79509         0.026576     -0.029653      1.643529
      5.81114      8.87366     17.85528        -0.010360      0.007824     -0.004446
      3.97546      7.15583      9.97546         0.003651     -0.006658      0.062572
      5.57349      8.73801     14.77859        -0.022887      0.005277     -0.062898
      3.98185      7.15104     13.16466        -0.004959     -0.009349     -0.007625
      5.56565      8.74602     11.56565         0.007399     -0.025808      0.157666
      3.98315      7.13502     16.41019         0.019618     -0.030147      0.033911
      5.56565      8.74602      8.38528         0.007623      0.000839     -1.634716
      7.15583      0.79509      6.79509         0.000542     -0.022448      1.651657
      8.97607      2.18993     17.84405        -0.065567     -0.013400     -0.035811
      7.15583      0.79509      9.97546        -0.017233     -0.048289     -0.036034
      8.74669      2.38805     14.72779        -0.016693     -0.018784     -0.021117
      7.15090      0.80072     13.16335        -0.006016     -0.006623      0.014025
      8.74602      2.38528     11.56565        -0.045426     -0.007487     -0.033712
      7.15659      0.86745     16.33831        -0.020793     -0.009611     -0.107043
      8.74602      2.38528      8.38528         0.008030      0.011021     -1.679252
      7.15583      3.97546      6.79509         0.002719     -0.017592      1.654081
      8.86624      5.61709     17.78364         0.105357      0.083093     -0.006118
      7.15583      3.97546      9.97546        -0.001982      0.001705      0.191034
      8.73033      5.56593     14.72800        -0.017719      0.011362     -0.044546
      7.14702      3.97976     13.17102         0.012414     -0.011806     -0.008000
      8.74602      5.56565     11.56565        -0.073574     -0.026737     -0.080979
      7.13690      4.00020     16.44136        -0.005180     -0.009625      0.003633
      8.74602      5.56565      8.38528         0.005496      0.013766     -1.644840
      7.15583      7.15583      6.79509        -0.006706      0.034726      1.645117
      8.58193      8.92243     17.85289        -0.049054     -0.041188      0.008611
      7.15583      7.15583      9.97546        -0.006465      0.019938     -0.024800
      8.74217      8.74370     14.75006         0.025937      0.020013     -0.038490
      7.15400      7.15546     13.16420        -0.002326      0.000871     -0.040448
      8.74602      8.74602     11.56565        -0.044164     -0.020438      0.114867
      7.18289      7.15277     16.38369        -0.004994     -0.007750     -0.046245
      8.74602      8.74602      8.38528        -0.001978      0.004570     -1.635020
      2.26538      5.91569     19.64046        -0.036304      0.091837     -0.008247
      5.81984      4.79195     20.47949         0.054351      0.104196     -0.038372
      4.65785      5.99600     20.38789        -0.081766     -0.002770      0.030711
      5.38495      5.49373     19.87184         0.026816     -0.096907      0.004280
 -----------------------------------------------------------------------------------
    total drift:                                0.001086     -0.001902      0.035364


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7245548129 eV

  energy  without entropy=     -906.7765942008  energy(sigma->0) =     -906.74190128
 
 d Force = 0.4601361E-02[ 0.392E-02, 0.528E-02]  d Energy = 0.4620155E-02-0.188E-04
 d Force = 0.8304709E+02[ 0.830E+02, 0.831E+02]  d Ewald  = 0.8304710E+02-0.707E-05


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.004620  1 .order   -0.004601   -0.005278   -0.003924
  (g-gl).g = 0.149E-01      g.g   = 0.132E-01  gl.gl    = 0.243E-01
 g(Force)  = 0.132E-01   g(Stress)= 0.000E+00 ortho     = 0.200E-02
 gamma     =   0.61327
 trial     =   0.36465
 opt step  =   1.42154  (harmonic =   1.42154) maximal distance =0.02482225
 next E    =  -906.730223   (d E  =  -0.01029)


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




----------------------------------------- Iteration   38(   1)  ---------------------------------------



 eigenvalue-minimisations  : 47108
 total energy-change (2. order) : 0.1060525E+00  (-0.6590735E+00)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8077879 magnetization 

  free energy =  -0.906618509704E+03  energy without entropy=  -0.906670437263E+03


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




----------------------------------------- Iteration   38(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49248
 total energy-change (2. order) :-0.1117791E+00  (-0.1237684E+00)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8049116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875

  free energy =  -0.906730288835E+03  energy without entropy=  -0.906782119177E+03


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




----------------------------------------- Iteration   38(   3)  ---------------------------------------



 eigenvalue-minimisations  : 57328
 total energy-change (2. order) :-0.4253205E-03  (-0.3102663E-02)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8056624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0314
  1.0314  1.0314

  free energy =  -0.906730714155E+03  energy without entropy=  -0.906781850292E+03


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




----------------------------------------- Iteration   38(   4)  ---------------------------------------



 eigenvalue-minimisations  : 64064
 total energy-change (2. order) :-0.5851043E-02  (-0.1894208E-02)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8114044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8738
  1.4322  0.9891  0.2001

  free energy =  -0.906736565198E+03  energy without entropy=  -0.906793958830E+03


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




----------------------------------------- Iteration   38(   5)  ---------------------------------------



 eigenvalue-minimisations  : 64472
 total energy-change (2. order) : 0.1936680E-02  (-0.2725423E-02)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8122756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  1.7931  0.9544  0.3457  0.0897

  free energy =  -0.906734628519E+03  energy without entropy=  -0.906781045846E+03


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




----------------------------------------- Iteration   38(   6)  ---------------------------------------



 eigenvalue-minimisations  : 62904
 total energy-change (2. order) : 0.4368570E-02  (-0.1031829E-02)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8069418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  1.9841  0.9267  0.5852  0.2512  0.0890

  free energy =  -0.906730259948E+03  energy without entropy=  -0.906782436544E+03


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




----------------------------------------- Iteration   38(   7)  ---------------------------------------



 eigenvalue-minimisations  : 58944
 total energy-change (2. order) : 0.2254689E-03  (-0.2211023E-03)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8087293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  1.9919  0.8468  0.8468  0.3716  0.2402  0.0895

  free energy =  -0.906730034479E+03  energy without entropy=  -0.906781954384E+03


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




----------------------------------------- Iteration   38(   8)  ---------------------------------------



 eigenvalue-minimisations  : 56496
 total energy-change (2. order) : 0.5936559E-04  (-0.4744137E-04)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8082330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.0630  0.8941  0.8941  0.6663  0.3761  0.2359  0.0894

  free energy =  -0.906729975114E+03  energy without entropy=  -0.906781898824E+03


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




----------------------------------------- Iteration   38(   9)  ---------------------------------------



 eigenvalue-minimisations  : 54192
 total energy-change (2. order) :-0.2508983E-05  (-0.1428023E-04)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8084035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.1625  1.0339  1.0339  0.7982  0.4581  0.0894  0.2330  0.3053

  free energy =  -0.906729977623E+03  energy without entropy=  -0.906781865224E+03


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




----------------------------------------- Iteration   38(  10)  ---------------------------------------



 eigenvalue-minimisations  : 47752
 total energy-change (2. order) : 0.1028253E-04  (-0.9296787E-05)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8082747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.3933  1.2115  1.2115  0.8154  0.7124  0.0894  0.3620  0.2334  0.2682

  free energy =  -0.906729967340E+03  energy without entropy=  -0.906781816373E+03


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




----------------------------------------- Iteration   38(  11)  ---------------------------------------



 eigenvalue-minimisations  : 42592
 total energy-change (2. order) : 0.2221816E-05  (-0.4444843E-05)
 number of electron    1015.9998917 magnetization 
 augmentation part      306.8082747 magnetization 

  free energy =  -0.906729965119E+03  energy without entropy=  -0.906781795949E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1390       2 -68.1278       3 -68.2167       4 -68.2440       5 -68.2054
       6 -68.1876       7 -68.1117       8 -68.1034       9 -68.1472      10 -68.0242
      11 -68.2234      12 -68.2245      13 -68.2046      14 -68.1736      15 -68.0670
      16 -68.1084      17 -68.1422      18 -68.1327      19 -68.2182      20 -68.2144
      21 -68.1989      22 -68.1824      23 -68.0843      24 -68.1008      25 -68.1404
      26 -68.0890      27 -68.2194      28 -68.2402      29 -68.2001      30 -68.1889
      31 -68.1165      32 -68.1041      33 -68.1473      34 -68.2243      35 -68.2236
      36 -68.2126      37 -68.2128      38 -68.1779      39 -68.0866      40 -68.1062
      41 -68.1446      42 -68.1613      43 -68.2240      44 -68.2597      45 -68.2053
      46 -68.1849      47 -68.1132      48 -68.1083      49 -68.1509      50 -68.0799
      51 -68.2288      52 -68.2248      53 -68.2203      54 -68.1864      55 -68.0858
      56 -68.1021      57 -68.1373      58 -68.0980      59 -68.2090      60 -68.2271
      61 -68.1932      62 -68.1770      63 -68.1244      64 -68.1048      65 -68.1463
      66 -68.1537      67 -68.2258      68 -68.2450      69 -68.2148      70 -68.1858
      71 -68.1135      72 -68.1061      73 -31.5591      74 -36.0199      75 -35.7979
      76 -65.5425
 
 
 
 E-fermi :   3.8420     XC(G=0):  -8.0227     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2634      2.00000
      2     -70.2288      2.00000
      3     -70.2194      2.00000
      4     -70.2143      2.00000
      5     -70.2098      2.00000
      6     -70.2071      2.00000
      7     -70.1974      2.00000
      8     -70.1948      2.00000
      9     -70.1913      2.00000
     10     -70.1910      2.00000
     11     -70.1879      2.00000
     12     -70.1851      2.00000
     13     -70.1816      2.00000
     14     -70.1794      2.00000
     15     -70.1771      2.00000
     16     -70.1747      2.00000
     17     -70.1737      2.00000
     18     -70.1697      2.00000
     19     -70.1678      2.00000
     20     -70.1643      2.00000
     21     -70.1567      2.00000
     22     -70.1540      2.00000
     23     -70.1502      2.00000
     24     -70.1489      2.00000
     25     -70.1465      2.00000
     26     -70.1451      2.00000
     27     -70.1439      2.00000
     28     -70.1401      2.00000
     29     -70.1370      2.00000
     30     -70.1215      2.00000
     31     -70.1208      2.00000
     32     -70.1175      2.00000
     33     -70.1167      2.00000
     34     -70.1148      2.00000
     35     -70.1106      2.00000
     36     -70.1074      2.00000
     37     -70.1059      2.00000
     38     -70.1054      2.00000
     39     -70.1034      2.00000
     40     -70.0997      2.00000
     41     -70.0966      2.00000
     42     -70.0911      2.00000
     43     -70.0879      2.00000
     44     -70.0874      2.00000
     45     -70.0843      2.00000
     46     -70.0832      2.00000
     47     -70.0744      2.00000
     48     -70.0739      2.00000
     49     -70.0736      2.00000
     50     -70.0711      2.00000
     51     -70.0702      2.00000
     52     -70.0693      2.00000
     53     -70.0659      2.00000
     54     -70.0563      2.00000
     55     -70.0453      2.00000
     56     -70.0410      2.00000
     57     -70.0407      2.00000
     58     -70.0387      2.00000
     59     -70.0378      2.00000
     60     -70.0358      2.00000
     61     -70.0336      2.00000
     62     -70.0309      2.00000
     63     -70.0306      2.00000
     64     -70.0286      2.00000
     65     -70.0283      2.00000
     66     -70.0179      2.00000
     67     -70.0041      2.00000
     68     -70.0024      2.00000
     69     -69.9910      2.00000
     70     -69.9886      2.00000
     71     -69.9730      2.00000
     72     -69.9483      2.00000
     73     -35.0248      2.00000
     74     -35.0142      2.00000
     75     -35.0006      2.00000
     76     -34.9925      2.00000
     77     -34.9644      2.00000
     78     -34.9601      2.00000
     79     -34.9543      2.00000
     80     -34.9476      2.00000
     81     -34.9437      2.00000
     82     -34.9418      2.00000
     83     -34.9391      2.00000
     84     -34.9377      2.00000
     85     -34.9135      2.00000
     86     -34.9011      2.00000
     87     -34.8943      2.00000
     88     -34.8867      2.00000
     89     -34.8712      2.00000
     90     -34.8521      2.00000
     91     -34.8434      2.00000
     92     -34.8321      2.00000
     93     -34.8302      2.00000
     94     -34.8233      2.00000
     95     -34.8182      2.00000
     96     -34.8175      2.00000
     97     -34.8120      2.00000
     98     -34.8079      2.00000
     99     -34.8053      2.00000
    100     -34.8018      2.00000
    101     -34.8001      2.00000
    102     -34.7972      2.00000
    103     -34.7968      2.00000
    104     -34.7952      2.00000
    105     -34.7942      2.00000
    106     -34.7830      2.00000
    107     -34.7781      2.00000
    108     -34.7709      2.00000
    109     -34.7614      2.00000
    110     -34.7591      2.00000
    111     -34.7563      2.00000
    112     -34.7487      2.00000
    113     -34.7296      2.00000
    114     -34.7192      2.00000
    115     -34.7124      2.00000
    116     -34.7107      2.00000
    117     -34.6958      2.00000
    118     -34.6890      2.00000
    119     -34.6804      2.00000
    120     -34.6785      2.00000
    121     -34.6742      2.00000
    122     -34.6722      2.00000
    123     -34.6687      2.00000
    124     -34.6644      2.00000
    125     -34.6584      2.00000
    126     -34.6553      2.00000
    127     -34.6531      2.00000
    128     -34.6444      2.00000
    129     -34.6110      2.00000
    130     -34.6025      2.00000
    131     -34.5964      2.00000
    132     -34.5880      2.00000
    133     -34.5800      2.00000
    134     -34.5716      2.00000
    135     -34.5685      2.00000
    136     -34.5612      2.00000
    137     -34.5578      2.00000
    138     -34.5504      2.00000
    139     -34.5417      2.00000
    140     -34.5099      2.00000
    141     -34.4829      2.00000
    142     -34.4809      2.00000
    143     -34.4798      2.00000
    144     -34.4789      2.00000
    145     -34.4742      2.00000
    146     -34.4717      2.00000
    147     -34.4692      2.00000
    148     -34.4678      2.00000
    149     -34.4653      2.00000
    150     -34.4637      2.00000
    151     -34.4617      2.00000
    152     -34.4606      2.00000
    153     -34.4590      2.00000
    154     -34.4528      2.00000
    155     -34.4500      2.00000
    156     -34.4456      2.00000
    157     -34.4433      2.00000
    158     -34.4352      2.00000
    159     -34.4320      2.00000
    160     -34.4279      2.00000
    161     -34.4249      2.00000
    162     -34.4184      2.00000
    163     -34.4120      2.00000
    164     -34.4019      2.00000
    165     -34.3954      2.00000
    166     -34.3939      2.00000
    167     -34.3875      2.00000
    168     -34.3578      2.00000
    169     -34.3524      2.00000
    170     -34.3423      2.00000
    171     -34.3251      2.00000
    172     -34.3243      2.00000
    173     -34.3210      2.00000
    174     -34.3206      2.00000
    175     -34.3104      2.00000
    176     -34.3073      2.00000
    177     -34.2980      2.00000
    178     -34.2902      2.00000
    179     -34.2881      2.00000
    180     -34.2848      2.00000
    181     -34.2813      2.00000
    182     -34.2787      2.00000
    183     -34.2744      2.00000
    184     -34.2729      2.00000
    185     -34.2712      2.00000
    186     -34.2565      2.00000
    187     -34.2551      2.00000
    188     -34.2453      2.00000
    189     -34.2412      2.00000
    190     -34.2364      2.00000
    191     -34.2333      2.00000
    192     -34.2293      2.00000
    193     -34.2245      2.00000
    194     -34.2109      2.00000
    195     -34.2086      2.00000
    196     -34.2011      2.00000
    197     -34.1997      2.00000
    198     -34.1818      2.00000
    199     -34.1715      2.00000
    200     -34.1668      2.00000
    201     -34.1663      2.00000
    202     -34.1635      2.00000
    203     -34.1605      2.00000
    204     -34.1582      2.00000
    205     -34.1536      2.00000
    206     -34.1461      2.00000
    207     -34.1370      2.00000
    208     -34.1322      2.00000
    209     -34.1298      2.00000
    210     -34.1278      2.00000
    211     -34.1174      2.00000
    212     -34.1129      2.00000
    213     -34.1094      2.00000
    214     -34.0930      2.00000
    215     -34.0917      2.00000
    216     -34.0909      2.00000
    217     -34.0888      2.00000
    218     -34.0874      2.00000
    219     -34.0785      2.00000
    220     -34.0714      2.00000
    221     -34.0678      2.00000
    222     -34.0671      2.00000
    223     -34.0653      2.00000
    224     -34.0578      2.00000
    225     -34.0562      2.00000
    226     -34.0543      2.00000
    227     -34.0483      2.00000
    228     -34.0433      2.00000
    229     -34.0423      2.00000
    230     -34.0412      2.00000
    231     -34.0372      2.00000
    232     -34.0329      2.00000
    233     -34.0267      2.00000
    234     -34.0208      2.00000
    235     -34.0181      2.00000
    236     -34.0109      2.00000
    237     -34.0090      2.00000
    238     -34.0016      2.00000
    239     -34.0011      2.00000
    240     -33.9990      2.00000
    241     -33.9973      2.00000
    242     -33.9957      2.00000
    243     -33.9954      2.00000
    244     -33.9949      2.00000
    245     -33.9949      2.00000
    246     -33.9946      2.00000
    247     -33.9663      2.00000
    248     -33.9613      2.00000
    249     -33.9584      2.00000
    250     -33.9525      2.00000
    251     -33.9503      2.00000
    252     -33.9497      2.00000
    253     -33.9495      2.00000
    254     -33.9489      2.00000
    255     -33.9398      2.00000
    256     -33.9337      2.00000
    257     -33.9294      2.00000
    258     -33.9255      2.00000
    259     -33.9174      2.00000
    260     -33.9123      2.00000
    261     -33.9080      2.00000
    262     -33.9064      2.00000
    263     -33.9016      2.00000
    264     -33.8963      2.00000
    265     -33.8936      2.00000
    266     -33.8877      2.00000
    267     -33.8852      2.00000
    268     -33.8761      2.00000
    269     -33.8743      2.00000
    270     -33.8721      2.00000
    271     -33.8645      2.00000
    272     -33.8482      2.00000
    273     -33.8475      2.00000
    274     -33.8461      2.00000
    275     -33.8379      2.00000
    276     -33.8363      2.00000
    277     -33.8351      2.00000
    278     -33.8339      2.00000
    279     -33.8299      2.00000
    280     -33.8214      2.00000
    281     -33.8099      2.00000
    282     -33.8013      2.00000
    283     -33.7889      2.00000
    284     -33.7862      2.00000
    285     -33.7784      2.00000
    286     -33.7660      2.00000
    287     -33.7478      2.00000
    288     -33.7416      2.00000
    289     -12.9220      2.00000
    290      -5.2938      2.00000
    291      -4.4122      2.00000
    292      -4.2678      2.00000
    293      -3.1489      2.00000
    294      -3.0760      2.00000
    295      -3.0691      2.00000
    296      -3.0614      2.00000
    297      -3.0557      2.00000
    298      -2.7105      2.00000
    299      -2.6567      2.00000
    300      -2.6293      2.00000
    301      -2.6131      2.00000
    302      -2.3912      2.00000
    303      -2.2158      2.00000
    304      -2.1807      2.00000
    305      -2.1630      2.00000
    306      -2.1500      2.00000
    307      -2.0875      2.00000
    308      -2.0794      2.00000
    309      -2.0775      2.00000
    310      -1.9822      2.00000
    311      -1.7672      2.00000
    312      -1.7521      2.00000
    313      -1.7372      2.00000
    314      -1.7209      2.00000
    315      -1.6813      2.00000
    316      -1.6058      2.00000
    317      -1.4902      2.00000
    318      -1.2945      2.00000
    319      -1.2426      2.00000
    320      -1.2303      2.00000
    321      -1.2239      2.00000
    322      -1.2148      2.00000
    323      -1.2131      2.00000
    324      -1.1980      2.00000
    325      -1.1192      2.00000
    326      -1.0984      2.00000
    327      -0.9797      2.00000
    328      -0.9668      2.00000
    329      -0.9502      2.00000
    330      -0.9447      2.00000
    331      -0.9103      2.00000
    332      -0.8095      2.00000
    333      -0.7560      2.00000
    334      -0.7444      2.00000
    335      -0.7035      2.00000
    336      -0.5806      2.00000
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    338      -0.5116      2.00000
    339      -0.4799      2.00000
    340      -0.4317      2.00000
    341      -0.4225      2.00000
    342      -0.4068      2.00000
    343      -0.3984      2.00000
    344      -0.3792      2.00000
    345      -0.3035      2.00000
    346      -0.2878      2.00000
    347      -0.2740      2.00000
    348      -0.2689      2.00000
    349      -0.2665      2.00000
    350      -0.2648      2.00000
    351      -0.2642      2.00000
    352      -0.2596      2.00000
    353      -0.2515      2.00000
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    356      -0.1482      2.00000
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    359      -0.1090      2.00000
    360      -0.1032      2.00000
    361      -0.0858      2.00000
    362      -0.0776      2.00000
    363       0.1084      2.00000
    364       0.1473      2.00000
    365       0.1518      2.00000
    366       0.2359      2.00000
    367       0.3709      2.00000
    368       0.4166      2.00000
    369       0.4410      2.00000
    370       0.4627      2.00000
    371       0.4820      2.00000
    372       0.6434      2.00000
    373       0.6693      2.00000
    374       0.6811      2.00000
    375       0.6949      2.00000
    376       0.7093      2.00000
    377       0.7169      2.00000
    378       0.7366      2.00000
    379       0.7420      2.00000
    380       0.7593      2.00000
    381       0.7599      2.00000
    382       0.7651      2.00000
    383       0.7693      2.00000
    384       0.7837      2.00000
    385       0.8235      2.00000
    386       0.8324      2.00000
    387       0.8404      2.00000
    388       0.8545      2.00000
    389       0.8729      2.00000
    390       0.8741      2.00000
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    392       0.9090      2.00000
    393       0.9236      2.00000
    394       0.9444      2.00000
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    397       0.9966      2.00000
    398       1.0297      2.00000
    399       1.0339      2.00000
    400       1.0459      2.00000
    401       1.0497      2.00000
    402       1.0710      2.00000
    403       1.0830      2.00000
    404       1.1100      2.00000
    405       1.1234      2.00000
    406       1.2127      2.00000
    407       1.2235      2.00000
    408       1.2387      2.00000
    409       1.2464      2.00000
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    411       1.2843      2.00000
    412       1.2918      2.00000
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    471       2.7017      2.00000
    472       2.7088      2.00000
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    484       2.9355      2.00000
    485       2.9608      2.00000
    486       2.9783      2.00000
    487       3.0218      2.00000
    488       3.0445      2.00000
    489       3.0836      2.00000
    490       3.1892      2.00004
    491       3.1975      2.00005
    492       3.2065      2.00007
    493       3.2241      2.00011
    494       3.2456      2.00021
    495       3.3305      2.00178
    496       3.4274      2.01254
    497       3.4548      2.01954
    498       3.4644      2.02257
    499       3.5120      2.04154
    500       3.5474      2.05765
    501       3.5556      2.06109
    502       3.5845      2.06980
    503       3.6312      2.05977
    504       3.7467      1.71431
    505       3.7723      1.55241
    506       3.8416      1.00402
    507       3.8503      0.93002
    508       3.9048      0.49663
    509       3.9166      0.41505
    510       3.9291      0.33490
    511       3.9424      0.25770
    512       3.9586      0.17563
    513       3.9763      0.10127
    514       3.9811      0.08350
    515       4.0041      0.01486
    516       4.0282     -0.03270
    517       4.0905     -0.07082
    518       4.1358     -0.05805
    519       4.1546     -0.04959
    520       4.1801     -0.03796
    521       4.2144     -0.02434
    522       4.2159     -0.02384
    523       4.2161     -0.02377
    524       4.2162     -0.02374
    525       4.2165     -0.02362
    526       4.2544     -0.01303
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    528       4.3196     -0.00377
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 k-point    21 :      -0.4000    0.0000    0.3333
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 k-point    23 :       0.2000    0.2000    0.3333
  band No.  band energies     occupation 
      1     -70.2588      2.00000
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    293      -4.0530      2.00000
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    408       1.2055      2.00000
    409       1.2244      2.00000
    410       1.2305      2.00000
    411       1.2552      2.00000
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    413       1.3208      2.00000
    414       1.3365      2.00000
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    429       1.5802      2.00000
    430       1.6063      2.00000
    431       1.6272      2.00000
    432       1.6750      2.00000
    433       1.7078      2.00000
    434       1.7124      2.00000
    435       1.7666      2.00000
    436       1.7724      2.00000
    437       1.7829      2.00000
    438       1.7867      2.00000
    439       1.8089      2.00000
    440       1.8161      2.00000
    441       1.8287      2.00000
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    463       2.2877      2.00000
    464       2.3132      2.00000
    465       2.3201      2.00000
    466       2.3526      2.00000
    467       2.3873      2.00000
    468       2.5012      2.00000
    469       2.5242      2.00000
    470       2.5539      2.00000
    471       2.5985      2.00000
    472       2.6161      2.00000
    473       2.6366      2.00000
    474       2.6783      2.00000
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    480       3.0640      2.00000
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    482       3.1647      2.00002
    483       3.1887      2.00004
    484       3.2297      2.00013
    485       3.2679      2.00038
    486       3.3150      2.00124
    487       3.3563      2.00317
    488       3.3712      2.00434
    489       3.4021      2.00796
    490       3.4388      2.01515
    491       3.4527      2.01891
    492       3.4667      2.02333
    493       3.4706      2.02466
    494       3.4909      2.03237
    495       3.5057      2.03869
    496       3.5074      2.03947
    497       3.5082      2.03981
    498       3.5716      2.06673
    499       3.5864      2.07009
    500       3.6048      2.07044
    501       3.6265      2.06283
    502       3.6515      2.03898
    503       3.6692      2.00950
    504       3.6810      1.98265
    505       3.6876      1.96521
    506       3.7217      1.84159
    507       3.7428      1.73588
    508       3.7814      1.48787
    509       3.8320      1.08515
    510       3.9161      0.41832
    511       3.9627      0.15707
    512       3.9744      0.10838
    513       3.9942      0.04123
    514       4.0245     -0.02687
    515       4.1375     -0.05729
    516       4.1681     -0.04335
    517       4.2309     -0.01907
    518       4.2762     -0.00887
    519       4.2839     -0.00768
    520       4.3281     -0.00315
    521       4.3973     -0.00062
    522       4.4267     -0.00028
    523       4.5190     -0.00002
    524       4.5459     -0.00001
    525       4.5879     -0.00000
    526       4.6454     -0.00000
    527       4.6479     -0.00000
    528       4.7059     -0.00000
    529       4.7140     -0.00000
    530       4.7286     -0.00000
    531       4.8013     -0.00000
    532       4.8384     -0.00000
    533       4.9267     -0.00000
    534       4.9578     -0.00000
    535       4.9763     -0.00000
    536       5.0021     -0.00000
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    538       5.0292     -0.00000
    539       5.0409     -0.00000
    540       5.0702     -0.00000
    541       5.0995     -0.00000
    542       5.1219     -0.00000
    543       5.1278     -0.00000
    544       5.1522     -0.00000
    545       5.1667     -0.00000
    546       5.2018     -0.00000
    547       5.2240     -0.00000
    548       5.2654     -0.00000
    549       5.3228     -0.00000
    550       5.3315     -0.00000
    551       5.3703     -0.00000
    552       5.3798     -0.00000
    553       5.3959     -0.00000
    554       5.4040     -0.00000
    555       5.4139     -0.00000
    556       5.4356     -0.00000
    557       5.4578     -0.00000
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    559       5.4857     -0.00000
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    564       5.5735     -0.00000
    565       5.6117     -0.00000
    566       5.6299     -0.00000
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    568       5.6610     -0.00000
    569       5.6738     -0.00000
    570       5.6932     -0.00000
    571       5.6968     -0.00000
    572       5.7319     -0.00000
    573       5.7394     -0.00000
    574       5.7506     -0.00000
    575       5.7825     -0.00000
    576       5.7910     -0.00000
    577       5.8078     -0.00000
    578       5.8434     -0.00000
    579       5.8538     -0.00000
    580       5.8783     -0.00000
    581       5.9036     -0.00000
    582       5.9131     -0.00000
    583       5.9358     -0.00000
    584       6.0072     -0.00000
    585       6.0337     -0.00000
    586       6.0417     -0.00000
    587       6.0724     -0.00000
    588       6.1067     -0.00000
    589       6.1158     -0.00000
    590       6.1462     -0.00000
    591       6.1756     -0.00000
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    593       6.2093     -0.00000
    594       6.2193     -0.00000
    595       6.2288     -0.00000
    596       6.2550     -0.00000
    597       6.2659     -0.00000
    598       6.2935     -0.00000
    599       6.3100     -0.00000
    600       6.3301     -0.00000
    601       6.3400     -0.00000
    602       6.3617     -0.00000
    603       6.3735     -0.00000
    604       6.3891     -0.00000
    605       6.4009     -0.00000
    606       6.4119     -0.00000
    607       6.4328     -0.00000
    608       6.5167     -0.00000
    609       6.5429     -0.00000
    610       6.5616     -0.00000
    611       6.5732     -0.00000
    612       6.6140     -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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.142   0.000  -0.000
  0.063   0.007  -0.000 -28.431   0.000   0.000   9.213  -0.000
 -0.000   0.000   0.000   0.000 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000  -0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.288  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.944   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.022  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.288   0.000  -0.004  -0.000   3.670   0.000   0.000   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.022   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.001   4.310   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.944   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000   0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -2.203  -0.000   0.000  -0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456732.32260456695.42420************   -13.35185     4.42765    -8.35424
  Hartree489919.27201489875.75807************    17.31855     7.04247     8.44171
  E(xc)   -4793.30946 -4793.31481 -4798.91216    -0.23032     0.03709    -0.08373
  Local  ************************991592.81992   -12.88564   -14.70270    -1.92541
  n-local   -94.94274   -94.62464  -134.07065    -0.27977     2.41802    -1.08983
  augment  4736.81857  4736.19951  4719.64459    -0.16254    -0.32127     0.22179
  Kinetic 12685.94025 12682.19646 12673.13903    11.41338     1.78129     2.30417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.1816993    -51.7347693    -27.6401485      1.8218086      0.6825430     -0.4855325
  in kB      -35.7259407    -36.8316205    -19.6778970      1.2970033      0.4859240     -0.3456660
  external PRESSURE =     -30.7451527 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E-02 0.475E-01 0.576E+04   -.143E-02 -.981E-03 -.575E+04   -.405E-03 -.523E-02 -.636E+01   -.811E-02 -.174E-01 -.180E-01
   -.374E+02 0.200E+03 -.572E+04   0.369E+02 -.198E+03 0.571E+04   0.493E+00 -.201E+01 0.461E+01   0.289E-01 0.331E-01 -.199E-02
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 -----------------------------------------------------------------------------------------------
   0.177E+01 0.460E+01 0.761E+01   -.147E-11 0.178E-12 0.819E-11   -.177E+01 -.462E+01 -.754E+01   0.322E-02 0.161E-01 -.372E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.011335      0.024030      1.643962
      2.31494      2.64719     17.83908         0.023793      0.038832      0.018619
      0.79509      0.79509      9.97546        -0.016510      0.025047      0.027135
      2.39100      2.38036     14.74750        -0.019364      0.033564     -0.063138
      0.79811      0.78702     13.15440         0.023748      0.029883      0.058463
      2.38528      2.38528     11.56565         0.053472     -0.035096      0.120088
      0.83298      0.75049     16.33774         0.070828      0.002095      0.032210
      2.38528      2.38528      8.38528        -0.005230     -0.001407     -1.642361
      0.79509      3.97546      6.79509         0.039271     -0.012975      1.647430
      2.22900      5.36304     17.95689        -0.021836      0.068895      0.025617
      0.79509      3.97546      9.97546         0.018464      0.022703     -0.076291
      2.39514      5.55937     14.75997        -0.003992     -0.023071     -0.055693
      0.78945      3.97497     13.14945        -0.011307      0.008849      0.031401
      2.38528      5.56565     11.56565         0.037228     -0.007644      0.134965
      0.73247      3.96232     16.29968         0.007964     -0.036487      0.058014
      2.38528      5.56565      8.38528        -0.007547     -0.014543     -1.633980
      0.79509      7.15583      6.79509        -0.026735     -0.020513      1.634010
      2.37505      8.63605     17.78516         0.019067     -0.036822      0.039160
      0.79509      7.15583      9.97546        -0.000781     -0.022430      0.047871
      2.39558      8.71628     14.70450         0.019012      0.035809     -0.044559
      0.79470      7.15162     13.15770         0.013178      0.011761      0.002205
      2.38528      8.74602     11.56565         0.052527     -0.062759     -0.178551
      0.81925      7.14634     16.36310         0.029333      0.053666     -0.069394
      2.38528      8.74602      8.38528         0.003801     -0.004619     -1.655186
      3.97546      0.79509      6.79509         0.020813      0.029270      1.634482
      5.39420      2.21247     17.82568        -0.028180     -0.016358      0.021843
      3.97546      0.79509      9.97546         0.022351      0.007327      0.092772
      5.55546      2.39496     14.75549         0.028657      0.027619     -0.098029
      3.97690      0.78657     13.16911        -0.018184      0.036686     -0.016634
      5.56565      2.38528     11.56565        -0.018915      0.000721      0.051706
      3.93212      0.74831     16.38602         0.015757     -0.018174     -0.070832
      5.56565      2.38528      8.38528        -0.009811      0.000092     -1.670538
      3.97546      3.97546      6.79509        -0.035330     -0.001810      1.643070
      5.56129      5.60515     17.91396        -0.135735     -0.125442      0.012856
      3.97546      3.97546      9.97546        -0.021694      0.009738     -0.017969
      5.57657      5.56603     14.75600         0.016848     -0.012894     -0.001137
      3.97790      3.97269     13.16566         0.032088      0.017564     -0.031496
      5.56565      5.56565     11.56565         0.032761     -0.024260      0.019977
      3.99294      3.97889     16.36899        -0.003873     -0.001346     -0.001240
      5.56565      5.56565      8.38528         0.000002      0.013218     -1.647860
      3.97546      7.15583      6.79509         0.026131     -0.028939      1.643327
      5.80161      8.87199     17.85384         0.043788      0.040604      0.009912
      3.97546      7.15583      9.97546         0.004834     -0.004282      0.075517
      5.57180      8.73940     14.78016         0.011459     -0.002088     -0.083505
      3.98069      7.14971     13.16758         0.016425      0.011289     -0.039972
      5.56565      8.74602     11.56565        -0.007845     -0.028880      0.173238
      3.98525      7.13390     16.41174         0.020690     -0.011807      0.006007
      5.56565      8.74602      8.38528         0.006835     -0.000347     -1.633270
      7.15583      0.79509      6.79509        -0.002821     -0.022922      1.650849
      8.97018      2.19533     17.84463        -0.046203     -0.039111     -0.055996
      7.15583      0.79509      9.97546        -0.020687     -0.048858     -0.038550
      8.74219      2.38533     14.72965         0.028423      0.001158     -0.059536
      7.14952      0.79989     13.16251        -0.002438     -0.003588      0.053987
      8.74602      2.38528     11.56565        -0.048629     -0.011633     -0.020268
      7.15683      0.86490     16.34418        -0.009815     -0.020223     -0.122112
      8.74602      2.38528      8.38528         0.009284      0.012502     -1.676345
      7.15583      3.97546      6.79509         0.003204     -0.016934      1.655195
      8.88271      5.62728     17.78754         0.084553      0.069369      0.052598
      7.15583      3.97546      9.97546        -0.001133      0.000599      0.195718
      8.72909      5.56725     14.72995         0.022501     -0.016465     -0.049142
      7.14638      3.97875     13.17225         0.016232     -0.012583     -0.015626
      8.74602      5.56565     11.56565        -0.072677     -0.033426     -0.064272
      7.14001      3.99895     16.44454        -0.045562      0.009556     -0.006951
      8.74602      5.56565      8.38528         0.005849      0.011398     -1.645501
      7.15583      7.15583      6.79509        -0.005402      0.035561      1.644879
      8.57928      8.90560     17.85606        -0.087291     -0.017767     -0.021049
      7.15583      7.15583      9.97546        -0.005195      0.022596     -0.021971
      8.74321      8.74200     14.75177         0.009626      0.043414     -0.071784
      7.15414      7.15493     13.16384        -0.011684      0.015138     -0.038652
      8.74602      8.74602     11.56565        -0.042702     -0.027177      0.125775
      7.18603      7.15620     16.38053        -0.062357     -0.050856     -0.014680
      8.74602      8.74602      8.38528        -0.001814      0.004511     -1.631555
      2.25826      5.93415     19.64056        -0.040832      0.089051      0.021681
      5.83269      4.80589     20.46959         0.189912     -0.139458      0.203311
      4.64952      5.98950     20.38638        -0.033881     -0.055170      0.009968
      5.37918      5.48910     19.86958        -0.135377      0.207047     -0.234192
 -----------------------------------------------------------------------------------
    total drift:                               -0.003036     -0.005175      0.028134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7299651185 eV

  energy  without entropy=     -906.7817959488  energy(sigma->0) =     -906.74724206
 
 d Force = 0.5285193E-02[-0.804E-03, 0.114E-01]  d Energy = 0.5410306E-02-0.125E-03
 d Force = 0.2403077E+03[ 0.240E+03, 0.241E+03]  d Ewald  = 0.2403076E+03 0.847E-04


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




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




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




----------------------------------------- Iteration   39(   1)  ---------------------------------------



 eigenvalue-minimisations  : 47032
 total energy-change (2. order) : 0.7286654E-02  (-0.6830645E-01)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8079452 magnetization 

  free energy =  -0.906722680687E+03  energy without entropy=  -0.906774563943E+03


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




----------------------------------------- Iteration   39(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49332
 total energy-change (2. order) :-0.1079156E-01  (-0.1188018E-01)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8066211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  0.7934

  free energy =  -0.906733472250E+03  energy without entropy=  -0.906784630180E+03


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




----------------------------------------- Iteration   39(   3)  ---------------------------------------



 eigenvalue-minimisations  : 58808
 total energy-change (2. order) :-0.2116139E-02  (-0.6861892E-03)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8065305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4938
  0.7896  0.1981

  free energy =  -0.906735588389E+03  energy without entropy=  -0.906791300125E+03


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------



 eigenvalue-minimisations  : 59976
 total energy-change (2. order) : 0.2169042E-02  (-0.5118238E-03)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8075383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8590
  1.4947  0.9917  0.0904

  free energy =  -0.906733419346E+03  energy without entropy=  -0.906784667577E+03


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




----------------------------------------- Iteration   39(   5)  ---------------------------------------



 eigenvalue-minimisations  : 55336
 total energy-change (2. order) :-0.5947155E-04  (-0.1160022E-03)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8079128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  1.8820  0.9461  0.0902  0.3722

  free energy =  -0.906733478818E+03  energy without entropy=  -0.906785142932E+03


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




----------------------------------------- Iteration   39(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57120
 total energy-change (2. order) : 0.1093786E-03  (-0.4953095E-04)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8078717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  1.9454  0.8516  0.6764  0.0902  0.3518

  free energy =  -0.906733369439E+03  energy without entropy=  -0.906785171720E+03


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




----------------------------------------- Iteration   39(   7)  ---------------------------------------



 eigenvalue-minimisations  : 48424
 total energy-change (2. order) : 0.2584216E-05  (-0.9194075E-05)
 number of electron    1015.9998915 magnetization 
 augmentation part      306.8078717 magnetization 

  free energy =  -0.906733366855E+03  energy without entropy=  -0.906785180629E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1393       2 -68.1266       3 -68.2163       4 -68.2440       5 -68.2054
       6 -68.1875       7 -68.1121       8 -68.1030       9 -68.1447      10 -68.0255
      11 -68.2230      12 -68.2242      13 -68.2054      14 -68.1736      15 -68.0684
      16 -68.1079      17 -68.1418      18 -68.1316      19 -68.2179      20 -68.2138
      21 -68.1992      22 -68.1822      23 -68.0837      24 -68.1006      25 -68.1419
      26 -68.0921      27 -68.2195      28 -68.2406      29 -68.2006      30 -68.1888
      31 -68.1163      32 -68.1038      33 -68.1462      34 -68.2226      35 -68.2234
      36 -68.2123      37 -68.2131      38 -68.1777      39 -68.0870      40 -68.1055
      41 -68.1455      42 -68.1629      43 -68.2237      44 -68.2596      45 -68.2051
      46 -68.1846      47 -68.1123      48 -68.1081      49 -68.1513      50 -68.0796
      51 -68.2285      52 -68.2251      53 -68.2203      54 -68.1862      55 -68.0863
      56 -68.1016      57 -68.1350      58 -68.0976      59 -68.2084      60 -68.2270
      61 -68.1932      62 -68.1768      63 -68.1248      64 -68.1041      65 -68.1460
      66 -68.1536      67 -68.2253      68 -68.2450      69 -68.2146      70 -68.1855
      71 -68.1134      72 -68.1058      73 -31.5659      74 -35.9882      75 -35.8065
      76 -65.5489
 
 
 
 E-fermi :   3.8424     XC(G=0):  -8.0240     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2633      2.00000
      2     -70.2286      2.00000
      3     -70.2194      2.00000
      4     -70.2143      2.00000
      5     -70.2097      2.00000
      6     -70.2070      2.00000
      7     -70.1972      2.00000
      8     -70.1946      2.00000
      9     -70.1911      2.00000
     10     -70.1908      2.00000
     11     -70.1878      2.00000
     12     -70.1849      2.00000
     13     -70.1808      2.00000
     14     -70.1791      2.00000
     15     -70.1769      2.00000
     16     -70.1744      2.00000
     17     -70.1734      2.00000
     18     -70.1695      2.00000
     19     -70.1674      2.00000
     20     -70.1641      2.00000
     21     -70.1566      2.00000
     22     -70.1539      2.00000
     23     -70.1503      2.00000
     24     -70.1489      2.00000
     25     -70.1465      2.00000
     26     -70.1449      2.00000
     27     -70.1439      2.00000
     28     -70.1400      2.00000
     29     -70.1370      2.00000
     30     -70.1214      2.00000
     31     -70.1207      2.00000
     32     -70.1173      2.00000
     33     -70.1166      2.00000
     34     -70.1147      2.00000
     35     -70.1105      2.00000
     36     -70.1073      2.00000
     37     -70.1057      2.00000
     38     -70.1052      2.00000
     39     -70.1032      2.00000
     40     -70.0998      2.00000
     41     -70.0963      2.00000
     42     -70.0907      2.00000
     43     -70.0877      2.00000
     44     -70.0870      2.00000
     45     -70.0839      2.00000
     46     -70.0831      2.00000
     47     -70.0746      2.00000
     48     -70.0738      2.00000
     49     -70.0732      2.00000
     50     -70.0706      2.00000
     51     -70.0704      2.00000
     52     -70.0687      2.00000
     53     -70.0663      2.00000
     54     -70.0562      2.00000
     55     -70.0454      2.00000
     56     -70.0405      2.00000
     57     -70.0403      2.00000
     58     -70.0383      2.00000
     59     -70.0373      2.00000
     60     -70.0358      2.00000
     61     -70.0330      2.00000
     62     -70.0306      2.00000
     63     -70.0302      2.00000
     64     -70.0289      2.00000
     65     -70.0278      2.00000
     66     -70.0180      2.00000
     67     -70.0041      2.00000
     68     -70.0020      2.00000
     69     -69.9908      2.00000
     70     -69.9898      2.00000
     71     -69.9733      2.00000
     72     -69.9495      2.00000
     73     -35.0245      2.00000
     74     -35.0137      2.00000
     75     -35.0007      2.00000
     76     -34.9920      2.00000
     77     -34.9643      2.00000
     78     -34.9598      2.00000
     79     -34.9542      2.00000
     80     -34.9473      2.00000
     81     -34.9435      2.00000
     82     -34.9414      2.00000
     83     -34.9389      2.00000
     84     -34.9374      2.00000
     85     -34.9136      2.00000
     86     -34.9009      2.00000
     87     -34.8937      2.00000
     88     -34.8864      2.00000
     89     -34.8716      2.00000
     90     -34.8521      2.00000
     91     -34.8431      2.00000
     92     -34.8318      2.00000
     93     -34.8299      2.00000
     94     -34.8234      2.00000
     95     -34.8180      2.00000
     96     -34.8174      2.00000
     97     -34.8118      2.00000
     98     -34.8076      2.00000
     99     -34.8053      2.00000
    100     -34.8016      2.00000
    101     -34.7998      2.00000
    102     -34.7969      2.00000
    103     -34.7965      2.00000
    104     -34.7951      2.00000
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    111     -34.7560      2.00000
    112     -34.7483      2.00000
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    116     -34.7101      2.00000
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    118     -34.6890      2.00000
    119     -34.6802      2.00000
    120     -34.6782      2.00000
    121     -34.6741      2.00000
    122     -34.6720      2.00000
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    124     -34.6642      2.00000
    125     -34.6584      2.00000
    126     -34.6552      2.00000
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    128     -34.6444      2.00000
    129     -34.6107      2.00000
    130     -34.6020      2.00000
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    132     -34.5880      2.00000
    133     -34.5800      2.00000
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    135     -34.5684      2.00000
    136     -34.5610      2.00000
    137     -34.5575      2.00000
    138     -34.5501      2.00000
    139     -34.5419      2.00000
    140     -34.5097      2.00000
    141     -34.4828      2.00000
    142     -34.4808      2.00000
    143     -34.4796      2.00000
    144     -34.4788      2.00000
    145     -34.4738      2.00000
    146     -34.4715      2.00000
    147     -34.4689      2.00000
    148     -34.4677      2.00000
    149     -34.4651      2.00000
    150     -34.4636      2.00000
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    152     -34.4604      2.00000
    153     -34.4588      2.00000
    154     -34.4527      2.00000
    155     -34.4498      2.00000
    156     -34.4452      2.00000
    157     -34.4430      2.00000
    158     -34.4350      2.00000
    159     -34.4318      2.00000
    160     -34.4276      2.00000
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    165     -34.3950      2.00000
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    167     -34.3873      2.00000
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    169     -34.3523      2.00000
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    171     -34.3251      2.00000
    172     -34.3236      2.00000
    173     -34.3211      2.00000
    174     -34.3197      2.00000
    175     -34.3102      2.00000
    176     -34.3070      2.00000
    177     -34.2980      2.00000
    178     -34.2900      2.00000
    179     -34.2880      2.00000
    180     -34.2848      2.00000
    181     -34.2813      2.00000
    182     -34.2785      2.00000
    183     -34.2740      2.00000
    184     -34.2727      2.00000
    185     -34.2711      2.00000
    186     -34.2559      2.00000
    187     -34.2553      2.00000
    188     -34.2450      2.00000
    189     -34.2410      2.00000
    190     -34.2361      2.00000
    191     -34.2332      2.00000
    192     -34.2290      2.00000
    193     -34.2241      2.00000
    194     -34.2107      2.00000
    195     -34.2087      2.00000
    196     -34.2008      2.00000
    197     -34.1995      2.00000
    198     -34.1818      2.00000
    199     -34.1715      2.00000
    200     -34.1668      2.00000
    201     -34.1662      2.00000
    202     -34.1635      2.00000
    203     -34.1604      2.00000
    204     -34.1577      2.00000
    205     -34.1534      2.00000
    206     -34.1458      2.00000
    207     -34.1369      2.00000
    208     -34.1321      2.00000
    209     -34.1297      2.00000
    210     -34.1276      2.00000
    211     -34.1176      2.00000
    212     -34.1126      2.00000
    213     -34.1092      2.00000
    214     -34.0929      2.00000
    215     -34.0917      2.00000
    216     -34.0908      2.00000
    217     -34.0886      2.00000
    218     -34.0871      2.00000
    219     -34.0786      2.00000
    220     -34.0715      2.00000
    221     -34.0681      2.00000
    222     -34.0671      2.00000
    223     -34.0653      2.00000
    224     -34.0578      2.00000
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    226     -34.0540      2.00000
    227     -34.0483      2.00000
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    235     -34.0179      2.00000
    236     -34.0112      2.00000
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    241     -33.9971      2.00000
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    245     -33.9943      2.00000
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    247     -33.9668      2.00000
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    250     -33.9526      2.00000
    251     -33.9499      2.00000
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    253     -33.9491      2.00000
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    255     -33.9403      2.00000
    256     -33.9330      2.00000
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    290      -5.2933      2.00000
    291      -4.4117      2.00000
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    294      -3.0758      2.00000
    295      -3.0687      2.00000
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    297      -3.0553      2.00000
    298      -2.7120      2.00000
    299      -2.6564      2.00000
    300      -2.6290      2.00000
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    302      -2.3943      2.00000
    303      -2.2155      2.00000
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    311      -1.7670      2.00000
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    315      -1.6816      2.00000
    316      -1.6051      2.00000
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    484       3.2267      2.00012
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    492       3.4670      2.02332
    493       3.4708      2.02461
    494       3.4905      2.03209
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    505       3.6880      1.96504
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    509       3.8316      1.09076
    510       3.9181      0.40743
    511       3.9640      0.15287
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    513       3.9944      0.04166
    514       4.0244     -0.02621
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    516       4.1684     -0.04337
    517       4.2322     -0.01877
    518       4.2764     -0.00888
    519       4.2841     -0.00770
    520       4.3282     -0.00316
    521       4.3985     -0.00060
    522       4.4266     -0.00029
    523       4.5201     -0.00002
    524       4.5458     -0.00001
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.143   0.000  -0.000
  0.063   0.007  -0.000 -28.431   0.000   0.000   9.213  -0.000
 -0.000   0.000   0.000   0.000 -28.320  -0.000  -0.000   9.143
 -0.000  -0.000   9.143   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.410
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000   0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000   0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.288  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.944   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.022  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.288   0.000  -0.004  -0.000   3.671   0.000   0.001   0.001   0.000  -1.846
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.023   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.001   4.310   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -1.944   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.846  -0.000  -0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -2.203  -0.000   0.000   0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456676.81041456638.86975************   -15.45001     5.26298    -7.26896
  Hartree489866.21048489822.73942************    15.80591     7.37783     9.34043
  E(xc)   -4793.27904 -4793.28923 -4798.88247    -0.23254     0.03944    -0.08263
  Local  ************************991481.79655    -9.22013   -15.76472    -3.97251
  n-local   -94.90101   -94.61546  -134.06175    -0.30676     2.42374    -1.11065
  augment  4736.83269  4736.22860  4719.64029    -0.16111    -0.32555     0.24208
  Kinetic 12685.71164 12682.24422 12672.89647    11.49599     1.71332     2.29386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.2811240    -51.8800172    -27.6855037      1.9313545      0.7270304     -0.5583867
  in kB      -35.7967243    -36.9350270    -19.7101868      1.3749925      0.5175960     -0.3975332
  external PRESSURE =     -30.8139794 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.410E-01 -.354E-01 0.576E+04   0.458E-02 0.130E-02 -.575E+04   -.390E-03 -.523E-02 -.636E+01   -.554E-01 0.616E-01 -.983E-02
   -.361E+02 0.201E+03 -.572E+04   0.357E+02 -.199E+03 0.571E+04   0.472E+00 -.203E+01 0.460E+01   0.655E-02 0.469E-01 0.303E-01
   0.469E-01 -.292E+00 0.258E+04   -.384E-01 0.289E+00 -.258E+04   -.901E-02 0.900E-02 -.532E+00   -.156E-01 0.194E-01 0.154E-01
   -.131E+02 0.139E+02 -.246E+04   0.133E+02 -.142E+02 0.246E+04   -.154E+00 0.263E+00 0.667E+00   -.809E-02 0.105E-01 0.312E-01
   0.230E+01 -.409E+01 -.788E+03   -.219E+01 0.410E+01 0.788E+03   -.838E-01 0.225E-01 0.840E-02   -.568E-02 0.345E-02 0.369E-01
   -.631E+01 0.367E+00 0.893E+03   0.636E+01 -.413E+00 -.893E+03   0.155E-01 -.239E-02 0.497E-01   -.607E-02 0.136E-01 0.196E-01
   -.636E+02 0.353E+02 -.418E+04   0.638E+02 -.355E+02 0.418E+04   -.808E-01 0.177E+00 -.106E+01   -.327E-01 0.941E-02 0.847E-02
   -.664E+00 -.411E-01 0.428E+04   0.699E+00 -.646E-01 -.428E+04   0.402E-02 0.146E-01 0.121E+01   -.434E-01 0.879E-01 -.204E-02
   0.939E-01 0.755E-01 0.576E+04   0.185E-01 -.115E+00 -.575E+04   -.174E-01 0.533E-02 -.632E+01   -.549E-01 0.229E-01 -.202E-01
   -.402E+02 -.117E+03 -.567E+04   0.387E+02 0.117E+03 0.567E+04   0.156E+01 0.748E-02 -.551E-01   -.841E-01 -.490E-02 0.571E-01
   -.543E+00 0.257E+00 0.258E+04   0.559E+00 -.255E+00 -.258E+04   0.178E-01 0.135E-01 -.527E+00   -.156E-01 0.728E-02 -.322E-01
   -.149E+02 -.117E+02 -.248E+04   0.151E+02 0.119E+02 0.248E+04   -.200E+00 -.234E+00 0.181E+00   -.317E-02 -.566E-02 0.328E-01
   -.822E+01 -.846E+00 -.776E+03   0.816E+01 0.874E+00 0.776E+03   0.514E-01 -.210E-01 -.309E-01   -.868E-03 0.137E-02 0.238E-01
   -.624E+01 0.589E+00 0.892E+03   0.627E+01 -.570E+00 -.892E+03   0.192E-01 -.199E-01 0.569E-01   -.101E-01 -.888E-02 0.163E-01
   0.549E+02 0.790E+01 -.406E+04   -.549E+02 -.780E+01 0.406E+04   0.912E-01 -.136E+00 -.117E+01   -.687E-02 0.216E-02 0.502E-01
   -.654E+00 0.704E-01 0.428E+04   0.687E+00 -.224E-01 -.428E+04   0.487E-02 0.336E-02 0.120E+01   -.448E-01 -.647E-01 -.223E-01
   0.151E-01 -.533E-01 0.576E+04   0.114E-01 0.114E+00 -.575E+04   0.408E-02 0.380E-02 -.635E+01   -.561E-01 -.845E-01 -.128E-01
   -.472E+01 -.652E+02 -.574E+04   0.486E+01 0.651E+02 0.573E+04   -.160E+00 0.481E-01 0.808E+01   0.266E-01 -.211E-01 0.293E-01
   -.236E+00 -.118E+00 0.258E+04   0.253E+00 0.134E+00 -.258E+04   -.225E-02 -.115E-01 -.512E+00   -.160E-01 -.272E-01 0.341E-02
   -.126E+02 -.969E+00 -.244E+04   0.127E+02 0.876E+00 0.244E+04   -.550E-01 0.129E+00 0.114E+01   -.377E-02 0.450E-03 0.278E-01
   0.161E+01 0.390E+01 -.789E+03   -.161E+01 -.383E+01 0.789E+03   0.954E-02 -.393E-01 -.845E-01   -.137E-02 -.939E-02 0.303E-01
   -.640E+01 0.125E+01 0.900E+03   0.645E+01 -.126E+01 -.900E+03   0.101E-01 -.394E-01 -.232E-01   -.604E-02 -.355E-02 0.308E-01
   0.174E+01 -.534E+02 -.420E+04   -.144E+01 0.534E+02 0.420E+04   -.253E+00 0.121E+00 -.111E+01   -.237E-01 -.285E-01 0.659E-01
   -.633E+00 -.620E-01 0.428E+04   0.676E+00 0.798E-01 -.428E+04   0.434E-02 0.875E-03 0.125E+01   -.433E-01 -.232E-01 0.525E-01
   -.142E+00 -.301E-01 0.576E+04   0.147E+00 0.463E-02 -.575E+04   0.291E-02 -.778E-02 -.634E+01   0.141E-01 0.613E-01 -.412E-02
   -.633E+02 -.596E+02 -.572E+04   0.626E+02 0.583E+02 0.571E+04   0.647E+00 0.129E+01 0.644E+01   0.127E-01 -.403E-02 0.423E-01
   -.158E+01 -.334E+00 0.258E+04   0.158E+01 0.316E+00 -.258E+04   0.204E-01 0.592E-02 -.477E+00   0.331E-02 0.203E-01 0.408E-01
   -.471E+01 -.580E+01 -.248E+04   0.480E+01 0.622E+01 0.248E+04   -.804E-01 -.392E+00 0.692E+00   0.182E-01 0.249E-02 0.368E-01
   -.119E+02 -.318E+01 -.804E+03   0.119E+02 0.320E+01 0.804E+03   0.387E-01 0.157E-01 -.700E-01   -.349E-02 0.329E-02 0.356E-01
   0.181E+01 0.987E+00 0.891E+03   -.182E+01 -.103E+01 -.891E+03   -.168E-01 0.261E-01 0.104E+00   0.822E-02 0.126E-01 0.149E-01
   0.565E+02 0.254E+02 -.424E+04   -.567E+02 -.257E+02 0.424E+04   0.224E+00 0.247E+00 -.102E+01   0.632E-02 -.869E-02 0.300E-01
   0.420E-01 0.336E-01 0.428E+04   -.105E+00 -.110E+00 -.428E+04   -.341E-02 -.113E-01 0.123E+01   0.560E-01 0.860E-01 -.144E-01
   -.193E+00 0.107E+00 0.576E+04   0.127E+00 -.125E+00 -.575E+04   0.184E-01 -.663E-02 -.632E+01   0.124E-01 0.220E-01 -.147E-01
   -.489E+02 0.128E+01 -.547E+04   0.489E+02 -.173E+01 0.547E+04   -.127E+00 0.323E+00 0.220E+01   -.243E-01 -.327E-02 0.336E-01
   -.111E+01 0.241E+00 0.258E+04   0.110E+01 -.231E+00 -.258E+04   -.193E-01 -.625E-02 -.498E+00   0.243E-02 0.541E-02 -.929E-02
   0.153E+01 -.173E+01 -.249E+04   -.132E+01 0.156E+01 0.249E+04   -.208E+00 0.166E+00 -.298E+00   0.676E-02 -.691E-02 0.222E-01
   -.149E+01 -.250E+01 -.795E+03   0.159E+01 0.250E+01 0.795E+03   -.679E-01 0.142E-01 0.291E-01   -.360E-02 0.269E-02 0.308E-01
   0.170E+01 0.175E+00 0.892E+03   -.167E+01 -.207E+00 -.893E+03   -.103E-01 0.141E-01 0.693E-01   0.807E-02 -.825E-02 0.121E-01
   -.510E+02 -.193E+02 -.416E+04   0.513E+02 0.198E+02 0.416E+04   -.221E+00 -.549E+00 -.121E+01   -.527E-02 -.736E-03 0.322E-01
   0.733E-01 0.903E-01 0.428E+04   -.131E+00 -.244E-01 -.428E+04   -.734E-03 0.114E-01 0.124E+01   0.569E-01 -.633E-01 -.360E-01
   -.110E+00 -.747E-01 0.576E+04   0.132E+00 0.120E+00 -.575E+04   -.894E-02 0.104E-01 -.632E+01   0.139E-01 -.832E-01 -.749E-02
   0.143E+03 0.464E+02 -.572E+04   -.142E+03 -.449E+02 0.572E+04   -.140E+01 -.152E+01 0.541E+01   -.583E-03 0.517E-02 0.294E-01
   -.133E+01 -.940E-01 0.258E+04   0.132E+01 0.126E+00 -.258E+04   0.114E-01 -.979E-02 -.491E+00   0.230E-02 -.258E-01 0.273E-01
   0.175E+02 0.674E+01 -.249E+04   -.178E+02 -.688E+01 0.249E+04   0.344E+00 0.123E+00 0.500E+00   0.782E-02 0.710E-02 0.334E-01
   -.118E+02 0.300E+01 -.804E+03   0.119E+02 -.297E+01 0.804E+03   -.563E-02 -.323E-02 0.113E-01   -.347E-02 -.777E-02 0.320E-01
   0.608E+00 -.239E+00 0.888E+03   -.636E+00 0.250E+00 -.888E+03   0.457E-02 -.353E-01 0.139E+00   0.116E-01 -.286E-02 0.287E-01
   -.997E+00 -.149E+02 -.426E+04   0.127E+01 0.143E+02 0.427E+04   -.250E+00 0.614E+00 -.109E+01   0.308E-03 0.127E-01 0.384E-01
   0.230E-01 -.108E+00 0.428E+04   -.770E-01 0.131E+00 -.428E+04   0.226E-02 -.118E-02 0.120E+01   0.574E-01 -.227E-01 0.383E-01
   0.104E+00 -.873E-01 0.576E+04   -.152E+00 -.366E-02 -.575E+04   0.167E-02 0.647E-02 -.631E+01   0.413E-01 0.599E-01 -.125E-01
   0.103E+03 -.921E+02 -.575E+04   -.102E+03 0.908E+02 0.575E+04   -.105E+01 0.120E+01 0.571E+01   -.399E-01 0.303E-01 0.207E-02
   0.146E+01 0.862E-01 0.258E+04   -.149E+01 -.148E+00 -.258E+04   0.520E-02 -.587E-02 -.496E+00   0.115E-01 0.190E-01 0.782E-02
   0.217E+02 -.627E+01 -.245E+04   -.218E+02 0.647E+01 0.245E+04   0.149E+00 -.194E+00 0.909E+00   -.930E-02 -.249E-02 0.540E-01
   0.806E+01 0.541E+01 -.792E+03   -.810E+01 -.537E+01 0.792E+03   0.401E-01 -.435E-01 0.700E-01   0.203E-02 0.391E-02 0.399E-01
   0.585E+01 0.110E+01 0.896E+03   -.588E+01 -.110E+01 -.896E+03   -.214E-01 -.246E-01 0.266E-01   0.183E-03 0.160E-01 0.967E-02
   -.968E+00 -.838E+02 -.412E+04   0.955E+00 0.841E+02 0.412E+04   -.158E-01 -.391E+00 -.128E+01   0.218E-01 0.150E-01 0.314E-01
   0.633E+00 0.520E-01 0.428E+04   -.597E+00 -.123E+00 -.428E+04   -.141E-01 -.587E-02 0.123E+01   -.126E-01 0.873E-01 -.528E-01
   0.115E+00 0.727E-01 0.576E+04   -.146E+00 -.130E+00 -.575E+04   -.886E-02 0.168E-01 -.638E+01   0.425E-01 0.230E-01 -.231E-01
   0.914E+02 0.182E+02 -.571E+04   -.904E+02 -.183E+02 0.571E+04   -.987E+00 0.123E+00 0.673E+01   0.103E+00 0.419E-01 0.598E-01
   0.149E+01 0.429E+00 0.258E+04   -.150E+01 -.432E+00 -.258E+04   -.529E-03 -.248E-02 -.507E+00   0.129E-01 0.569E-02 -.416E-01
   0.157E+02 0.135E+01 -.245E+04   -.160E+02 -.151E+01 0.245E+04   0.363E+00 0.135E+00 0.767E+00   0.284E-02 -.135E-02 0.271E-01
   0.542E+01 0.563E+01 -.808E+03   -.546E+01 -.563E+01 0.808E+03   0.613E-01 -.453E-02 -.258E-01   0.240E-02 -.374E-02 0.313E-01
   0.548E+01 0.201E+00 0.898E+03   -.551E+01 -.248E+00 -.898E+03   -.411E-01 0.218E-01 0.343E-01   0.244E-02 -.889E-02 0.466E-02
   -.172E+02 0.572E+02 -.435E+04   0.166E+02 -.565E+02 0.435E+04   0.541E+00 -.626E+00 -.102E+01   0.915E-02 -.533E-01 0.153E-01
   0.570E+00 0.714E-01 0.428E+04   -.558E+00 -.550E-02 -.428E+04   0.582E-02 0.974E-02 0.123E+01   -.122E-01 -.633E-01 -.735E-01
   0.928E-01 0.156E-02 0.576E+04   -.143E+00 0.134E+00 -.575E+04   0.215E-02 -.145E-01 -.631E+01   0.423E-01 -.830E-01 -.157E-01
   -.137E+03 0.772E+02 -.575E+04   0.135E+03 -.759E+02 0.574E+04   0.146E+01 -.123E+01 0.488E+01   -.143E-01 -.582E-01 0.309E-01
   0.157E+01 -.499E+00 0.258E+04   -.160E+01 0.523E+00 -.258E+04   0.104E-01 0.242E-01 -.509E+00   0.136E-01 -.251E-01 -.447E-02
   -.429E+01 0.334E+01 -.247E+04   0.459E+01 -.342E+01 0.246E+04   -.297E+00 0.116E+00 0.653E+00   -.176E-02 0.603E-02 0.465E-01
   0.999E+01 -.845E+01 -.792E+03   -.101E+02 0.841E+01 0.792E+03   0.467E-01 0.600E-01 0.780E-01   0.302E-02 -.560E-02 0.268E-01
   0.596E+01 -.773E+00 0.893E+03   -.597E+01 0.771E+00 -.893E+03   -.310E-01 -.202E-01 0.620E-01   -.317E-02 -.469E-02 0.202E-01
   0.772E+01 0.408E+02 -.419E+04   -.802E+01 -.413E+02 0.420E+04   0.198E+00 0.448E+00 -.120E+01   0.289E-01 0.412E-01 0.288E-01
   0.626E+00 -.945E-01 0.428E+04   -.600E+00 0.126E+00 -.428E+04   -.141E-01 -.283E-02 0.120E+01   -.140E-01 -.240E-01 0.103E-02
   0.512E+01 -.168E+02 -.426E+03   -.518E+01 0.175E+02 0.428E+03   0.225E-01 -.620E+00 -.189E+01   -.203E-02 -.182E-02 -.212E-02
   -.341E+02 0.475E+02 -.382E+03   0.375E+02 -.524E+02 0.386E+03   -.330E+01 0.482E+01 -.417E+01   -.813E-03 0.480E-03 -.394E-03
   0.463E+02 -.352E+02 -.383E+03   -.515E+02 0.387E+02 0.387E+03   0.512E+01 -.350E+01 -.350E+01   0.283E-03 -.160E-03 -.108E-02
   -.128E+02 0.169E+01 -.196E+04   0.168E+02 0.197E+01 0.195E+04   -.399E+01 -.357E+01 0.131E+02   -.614E-02 0.299E-02 0.135E-02
 -----------------------------------------------------------------------------------------------
   0.163E+01 0.465E+01 0.633E+01   -.121E-12 0.156E-12 0.909E-11   -.161E+01 -.468E+01 -.745E+01   -.227E-01 0.261E-01 0.115E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.010152      0.022347      1.644298
      2.31632      2.64875     17.83946         0.023226      0.024807      0.024585
      0.79509      0.79509      9.97546        -0.015980      0.024840      0.030581
      2.39057      2.38111     14.74848        -0.017168      0.024555     -0.070761
      0.79806      0.78710     13.15499         0.021156      0.029212      0.052062
      2.38528      2.38528     11.56565         0.052446     -0.034746      0.125209
      0.83183      0.75034     16.33883         0.073595      0.001345      0.037385
      2.38528      2.38528      8.38528        -0.004509     -0.003101     -1.642358
      0.79509      3.97546      6.79509         0.040241     -0.011774      1.647545
      2.22374      5.36224     17.96028        -0.015900      0.088939      0.004597
      0.79509      3.97546      9.97546         0.017947      0.022618     -0.077008
      2.39578      5.55896     14.76097        -0.009189     -0.021536     -0.057060
      0.78941      3.97481     13.14946        -0.013181      0.008031      0.032878
      2.38528      5.56565     11.56565         0.038946     -0.009895      0.139874
      0.73142      3.96100     16.29951         0.009395     -0.034225      0.055694
      2.38528      5.56565      8.38528        -0.007246     -0.013292     -1.633868
      0.79509      7.15583      6.79509        -0.025402     -0.019454      1.634255
      2.37839      8.63608     17.78523         0.013114     -0.038397      0.044925
      0.79509      7.15583      9.97546        -0.000871     -0.022653      0.046902
      2.39567      8.71665     14.70465         0.018986      0.036118     -0.046097
      0.79515      7.15114     13.15804         0.008850      0.018858     -0.001775
      2.38528      8.74602     11.56565         0.052644     -0.062094     -0.175900
      0.82125      7.14687     16.36313         0.023013      0.060531     -0.080131
      2.38528      8.74602      8.38528         0.004510     -0.004511     -1.658157
      3.97546      0.79509      6.79509         0.021748      0.028077      1.634479
      5.39372      2.21183     17.82740        -0.031441     -0.022605      0.011494
      3.97546      0.79509      9.97546         0.022268      0.007966      0.092983
      5.55586      2.39520     14.75697         0.021375      0.028586     -0.104862
      3.97612      0.78703     13.16970        -0.009980      0.035612     -0.022870
      5.56565      2.38528     11.56565        -0.021127      0.000257      0.059008
      3.93136      0.74928     16.38550         0.023306     -0.021185     -0.058321
      5.56565      2.38528      8.38528        -0.010621     -0.001710     -1.670982
      3.97546      3.97546      6.79509        -0.035003     -0.002539      1.643457
      5.56126      5.60517     17.91332        -0.132532     -0.127972     -0.023621
      3.97546      3.97546      9.97546        -0.021445      0.009279     -0.016122
      5.57764      5.56590     14.75546         0.008012     -0.013339      0.007750
      3.97789      3.97265     13.16648         0.033940      0.016715     -0.035869
      5.56565      5.56565     11.56565         0.031353     -0.026103      0.019018
      3.99329      3.98012     16.37087        -0.007428     -0.008661     -0.012946
      5.56565      5.56565      8.38528        -0.001400      0.014043     -1.648326
      3.97546      7.15583      6.79509         0.026206     -0.027138      1.643764
      5.79915      8.87188     17.85351         0.050000      0.054020      0.010498
      3.97546      7.15583      9.97546         0.004699     -0.003590      0.077813
      5.57140      8.73980     14.77983         0.018878     -0.006848     -0.079789
      3.98050      7.14942     13.16808         0.019968      0.014939     -0.044446
      5.56565      8.74602     11.56565        -0.011811     -0.027484      0.174625
      3.98609      7.13345     16.41227         0.019222     -0.004949     -0.005616
      5.56565      8.74602      8.38528         0.005772     -0.000382     -1.636540
      7.15583      0.79509      6.79509        -0.004479     -0.024488      1.651005
      8.96795      2.19659     17.84427        -0.046006     -0.043361     -0.062533
      7.15583      0.79509      9.97546        -0.021629     -0.048896     -0.037913
      8.74111      2.38452     14.72964         0.040546      0.009337     -0.059337
      7.14908      0.79961     13.16278        -0.000076     -0.001253      0.049619
      8.74602      2.38528     11.56565        -0.048690     -0.013905     -0.017772
      7.15681      0.86393     16.34478        -0.006754     -0.019002     -0.111276
      8.74602      2.38528      8.38528         0.009388      0.010812     -1.674923
      7.15583      3.97546      6.79509         0.002493     -0.017288      1.655421
      8.88853      5.63104     17.78923         0.082029      0.072375      0.064215
      7.15583      3.97546      9.97546        -0.000511     -0.000130      0.197307
      8.72893      5.56748     14.73006         0.030593     -0.020192     -0.038768
      7.14634      3.97832     13.17247         0.017162     -0.009160     -0.018528
      8.74602      5.56565     11.56565        -0.071520     -0.034584     -0.061298
      7.14052      3.99866     16.44544        -0.050395      0.008305     -0.009987
      8.74602      5.56565      8.38528         0.005533      0.012397     -1.643897
      7.15583      7.15583      6.79509        -0.005672      0.037606      1.645114
      8.57764      8.90033     17.85682        -0.094797     -0.020234     -0.030279
      7.15583      7.15583      9.97546        -0.004307      0.023390     -0.021959
      8.74361      8.74190     14.75159         0.005579      0.041430     -0.069690
      7.15407      7.15492     13.16336        -0.010541      0.015440     -0.034504
      8.74602      8.74602     11.56565        -0.041202     -0.027157      0.128051
      7.18637      7.15675     16.37943        -0.066334     -0.056476     -0.008219
      8.74602      8.74602      8.38528        -0.002020      0.004996     -1.632675
      2.25571      5.94060     19.64080        -0.041814      0.088314      0.029665
      5.83842      4.80877     20.46855         0.121188     -0.041092      0.118159
      4.64667      5.98700     20.38602        -0.046137     -0.048009      0.015549
      5.37612      5.48969     19.86662        -0.054057      0.099312     -0.112803
 -----------------------------------------------------------------------------------
    total drift:                               -0.005345     -0.003392      0.023335


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7333668550 eV

  energy  without entropy=     -906.7851806287  energy(sigma->0) =     -906.75063811
 
 d Force = 0.3339578E-02[ 0.284E-02, 0.384E-02]  d Energy = 0.3401736E-02-0.622E-04
 d Force = 0.5443686E+02[ 0.544E+02, 0.545E+02]  d Ewald  = 0.5443688E+02-0.277E-04


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




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


 Conjugate gradient step on ions:
 trial-energy change:   -0.003402  1 .order   -0.003340   -0.003842   -0.002837
  (g-gl).g = 0.212E-01      g.g   = 0.204E-01  gl.gl    = 0.132E-01
 g(Force)  = 0.204E-01   g(Stress)= 0.000E+00 ortho     =-0.761E-03
 gamma     =   1.59832
 trial     =   0.20045
 opt step  =   0.49570  (harmonic =   0.76686) maximal distance =0.01596400
 next E    =  -906.735655   (d E  =  -0.00569)


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




----------------------------------------- Iteration   40(   1)  ---------------------------------------



 eigenvalue-minimisations  : 47016
 total energy-change (2. order) : 0.2037642E-01  (-0.1481755E+00)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8072196 magnetization 

  free energy =  -0.906712993019E+03  energy without entropy=  -0.906764866624E+03


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




----------------------------------------- Iteration   40(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49264
 total energy-change (2. order) :-0.2355395E-01  (-0.2590870E-01)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8052944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  0.7868

  free energy =  -0.906736546968E+03  energy without entropy=  -0.906786978490E+03


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




----------------------------------------- Iteration   40(   3)  ---------------------------------------



 eigenvalue-minimisations  : 60984
 total energy-change (2. order) :-0.7244434E-02  (-0.2098413E-02)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8048298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  0.7973  0.1511

  free energy =  -0.906743791402E+03  energy without entropy=  -0.906802354055E+03


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




----------------------------------------- Iteration   40(   4)  ---------------------------------------



 eigenvalue-minimisations  : 61408
 total energy-change (2. order) : 0.7491066E-02  (-0.1558115E-02)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8064588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  1.3407  1.0385  0.0911

  free energy =  -0.906736300336E+03  energy without entropy=  -0.906787391465E+03


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




----------------------------------------- Iteration   40(   5)  ---------------------------------------



 eigenvalue-minimisations  : 57344
 total energy-change (2. order) :-0.4708453E-03  (-0.3389457E-03)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8077989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  1.8836  0.9541  0.0906  0.2904

  free energy =  -0.906736771181E+03  energy without entropy=  -0.906788322021E+03


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




----------------------------------------- Iteration   40(   6)  ---------------------------------------



 eigenvalue-minimisations  : 57768
 total energy-change (2. order) : 0.5175802E-03  (-0.1812501E-03)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8068900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  1.9454  0.8999  0.5367  0.0907  0.2747

  free energy =  -0.906736253601E+03  energy without entropy=  -0.906787905707E+03


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




----------------------------------------- Iteration   40(   7)  ---------------------------------------



 eigenvalue-minimisations  : 57184
 total energy-change (2. order) : 0.2401916E-04  (-0.2932197E-04)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8074262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  1.9131  0.9252  0.9252  0.0907  0.4468  0.2556

  free energy =  -0.906736229582E+03  energy without entropy=  -0.906787961727E+03


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




----------------------------------------- Iteration   40(   8)  ---------------------------------------



 eigenvalue-minimisations  : 47128
 total energy-change (2. order) : 0.7840776E-05  (-0.9028719E-05)
 number of electron    1015.9998910 magnetization 
 augmentation part      306.8074262 magnetization 

  free energy =  -0.906736221741E+03  energy without entropy=  -0.906787971396E+03


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




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1389       2 -68.1239       3 -68.2147       4 -68.2428       5 -68.2043
       6 -68.1862       7 -68.1133       8 -68.1020       9 -68.1449      10 -68.0266
      11 -68.2217      12 -68.2232      13 -68.2052      14 -68.1724      15 -68.0703
      16 -68.1068      17 -68.1418      18 -68.1302      19 -68.2166      20 -68.2122
      21 -68.1984      22 -68.1806      23 -68.0826      24 -68.0995      25 -68.1416
      26 -68.0938      27 -68.2185      28 -68.2398      29 -68.2001      30 -68.1874
      31 -68.1150      32 -68.1029      33 -68.1461      34 -68.2197      35 -68.2221
      36 -68.2107      37 -68.2124      38 -68.1764      39 -68.0868      40 -68.1042
      41 -68.1450      42 -68.1634      43 -68.2221      44 -68.2584      45 -68.2037
      46 -68.1829      47 -68.1106      48 -68.1070      49 -68.1512      50 -68.0816
      51 -68.2272      52 -68.2240      53 -68.2192      54 -68.1847      55 -68.0865
      56 -68.1007      57 -68.1352      58 -68.0996      59 -68.2069      60 -68.2264
      61 -68.1917      62 -68.1753      63 -68.1257      64 -68.1031      65 -68.1456
      66 -68.1568      67 -68.2236      68 -68.2440      69 -68.2132      70 -68.1839
      71 -68.1135      72 -68.1047      73 -31.5780      74 -35.9424      75 -35.8212
      76 -65.5625
 
 
 
 E-fermi :   3.8430     XC(G=0):  -8.0243     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2621      2.00000
      2     -70.2274      2.00000
      3     -70.2183      2.00000
      4     -70.2133      2.00000
      5     -70.2085      2.00000
      6     -70.2058      2.00000
      7     -70.1960      2.00000
      8     -70.1934      2.00000
      9     -70.1899      2.00000
     10     -70.1895      2.00000
     11     -70.1866      2.00000
     12     -70.1838      2.00000
     13     -70.1792      2.00000
     14     -70.1778      2.00000
     15     -70.1757      2.00000
     16     -70.1730      2.00000
     17     -70.1721      2.00000
     18     -70.1682      2.00000
     19     -70.1660      2.00000
     20     -70.1629      2.00000
     21     -70.1556      2.00000
     22     -70.1529      2.00000
     23     -70.1493      2.00000
     24     -70.1477      2.00000
     25     -70.1455      2.00000
     26     -70.1438      2.00000
     27     -70.1429      2.00000
     28     -70.1392      2.00000
     29     -70.1363      2.00000
     30     -70.1199      2.00000
     31     -70.1194      2.00000
     32     -70.1158      2.00000
     33     -70.1152      2.00000
     34     -70.1141      2.00000
     35     -70.1092      2.00000
     36     -70.1061      2.00000
     37     -70.1047      2.00000
     38     -70.1042      2.00000
     39     -70.1022      2.00000
     40     -70.1004      2.00000
     41     -70.0952      2.00000
     42     -70.0903      2.00000
     43     -70.0871      2.00000
     44     -70.0865      2.00000
     45     -70.0838      2.00000
     46     -70.0833      2.00000
     47     -70.0742      2.00000
     48     -70.0737      2.00000
     49     -70.0729      2.00000
     50     -70.0702      2.00000
     51     -70.0700      2.00000
     52     -70.0687      2.00000
     53     -70.0668      2.00000
     54     -70.0561      2.00000
     55     -70.0456      2.00000
     56     -70.0396      2.00000
     57     -70.0394      2.00000
     58     -70.0374      2.00000
     59     -70.0364      2.00000
     60     -70.0355      2.00000
     61     -70.0322      2.00000
     62     -70.0298      2.00000
     63     -70.0294      2.00000
     64     -70.0288      2.00000
     65     -70.0270      2.00000
     66     -70.0183      2.00000
     67     -70.0038      2.00000
     68     -70.0011      2.00000
     69     -69.9917      2.00000
     70     -69.9904      2.00000
     71     -69.9740      2.00000
     72     -69.9508      2.00000
     73     -35.0236      2.00000
     74     -35.0126      2.00000
     75     -34.9999      2.00000
     76     -34.9911      2.00000
     77     -34.9633      2.00000
     78     -34.9585      2.00000
     79     -34.9532      2.00000
     80     -34.9459      2.00000
     81     -34.9422      2.00000
     82     -34.9399      2.00000
     83     -34.9375      2.00000
     84     -34.9361      2.00000
     85     -34.9133      2.00000
     86     -34.9000      2.00000
     87     -34.8925      2.00000
     88     -34.8853      2.00000
     89     -34.8715      2.00000
     90     -34.8515      2.00000
     91     -34.8423      2.00000
     92     -34.8307      2.00000
     93     -34.8289      2.00000
     94     -34.8230      2.00000
     95     -34.8168      2.00000
     96     -34.8164      2.00000
     97     -34.8106      2.00000
     98     -34.8062      2.00000
     99     -34.8044      2.00000
    100     -34.8004      2.00000
    101     -34.7984      2.00000
    102     -34.7954      2.00000
    103     -34.7952      2.00000
    104     -34.7943      2.00000
    105     -34.7928      2.00000
    106     -34.7817      2.00000
    107     -34.7768      2.00000
    108     -34.7696      2.00000
    109     -34.7600      2.00000
    110     -34.7579      2.00000
    111     -34.7552      2.00000
    112     -34.7471      2.00000
    113     -34.7288      2.00000
    114     -34.7185      2.00000
    115     -34.7117      2.00000
    116     -34.7087      2.00000
    117     -34.6945      2.00000
    118     -34.6884      2.00000
    119     -34.6795      2.00000
    120     -34.6774      2.00000
    121     -34.6732      2.00000
    122     -34.6710      2.00000
    123     -34.6672      2.00000
    124     -34.6632      2.00000
    125     -34.6580      2.00000
    126     -34.6544      2.00000
    127     -34.6515      2.00000
    128     -34.6442      2.00000
    129     -34.6100      2.00000
    130     -34.6009      2.00000
    131     -34.5956      2.00000
    132     -34.5876      2.00000
    133     -34.5795      2.00000
    134     -34.5704      2.00000
    135     -34.5679      2.00000
    136     -34.5602      2.00000
    137     -34.5568      2.00000
    138     -34.5494      2.00000
    139     -34.5417      2.00000
    140     -34.5087      2.00000
    141     -34.4820      2.00000
    142     -34.4801      2.00000
    143     -34.4787      2.00000
    144     -34.4780      2.00000
    145     -34.4729      2.00000
    146     -34.4705      2.00000
    147     -34.4677      2.00000
    148     -34.4665      2.00000
    149     -34.4645      2.00000
    150     -34.4629      2.00000
    151     -34.4606      2.00000
    152     -34.4595      2.00000
    153     -34.4577      2.00000
    154     -34.4519      2.00000
    155     -34.4492      2.00000
    156     -34.4443      2.00000
    157     -34.4421      2.00000
    158     -34.4342      2.00000
    159     -34.4309      2.00000
    160     -34.4269      2.00000
    161     -34.4237      2.00000
    162     -34.4180      2.00000
    163     -34.4110      2.00000
    164     -34.4010      2.00000
    165     -34.3938      2.00000
    166     -34.3926      2.00000
    167     -34.3864      2.00000
    168     -34.3572      2.00000
    169     -34.3525      2.00000
    170     -34.3419      2.00000
    171     -34.3248      2.00000
    172     -34.3232      2.00000
    173     -34.3207      2.00000
    174     -34.3194      2.00000
    175     -34.3095      2.00000
    176     -34.3059      2.00000
    177     -34.2976      2.00000
    178     -34.2893      2.00000
    179     -34.2872      2.00000
    180     -34.2847      2.00000
    181     -34.2809      2.00000
    182     -34.2778      2.00000
    183     -34.2731      2.00000
    184     -34.2718      2.00000
    185     -34.2705      2.00000
    186     -34.2549      2.00000
    187     -34.2546      2.00000
    188     -34.2440      2.00000
    189     -34.2402      2.00000
    190     -34.2354      2.00000
    191     -34.2327      2.00000
    192     -34.2278      2.00000
    193     -34.2232      2.00000
    194     -34.2100      2.00000
    195     -34.2083      2.00000
    196     -34.1998      2.00000
    197     -34.1986      2.00000
    198     -34.1814      2.00000
    199     -34.1706      2.00000
    200     -34.1661      2.00000
    201     -34.1651      2.00000
    202     -34.1627      2.00000
    203     -34.1593      2.00000
    204     -34.1565      2.00000
    205     -34.1524      2.00000
    206     -34.1446      2.00000
    207     -34.1360      2.00000
    208     -34.1313      2.00000
    209     -34.1287      2.00000
    210     -34.1265      2.00000
    211     -34.1172      2.00000
    212     -34.1114      2.00000
    213     -34.1080      2.00000
    214     -34.0917      2.00000
    215     -34.0907      2.00000
    216     -34.0898      2.00000
    217     -34.0875      2.00000
    218     -34.0861      2.00000
    219     -34.0780      2.00000
    220     -34.0712      2.00000
    221     -34.0679      2.00000
    222     -34.0662      2.00000
    223     -34.0644      2.00000
    224     -34.0569      2.00000
    225     -34.0559      2.00000
    226     -34.0530      2.00000
    227     -34.0477      2.00000
    228     -34.0425      2.00000
    229     -34.0417      2.00000
    230     -34.0403      2.00000
    231     -34.0365      2.00000
    232     -34.0314      2.00000
    233     -34.0263      2.00000
    234     -34.0198      2.00000
    235     -34.0169      2.00000
    236     -34.0109      2.00000
    237     -34.0086      2.00000
    238     -34.0006      2.00000
    239     -33.9996      2.00000
    240     -33.9976      2.00000
    241     -33.9961      2.00000
    242     -33.9950      2.00000
    243     -33.9948      2.00000
    244     -33.9941      2.00000
    245     -33.9937      2.00000
    246     -33.9936      2.00000
    247     -33.9674      2.00000
    248     -33.9604      2.00000
    249     -33.9578      2.00000
    250     -33.9518      2.00000
    251     -33.9493      2.00000
    252     -33.9486      2.00000
    253     -33.9485      2.00000
    254     -33.9479      2.00000
    255     -33.9406      2.00000
    256     -33.9317      2.00000
    257     -33.9289      2.00000
    258     -33.9263      2.00000
    259     -33.9162      2.00000
    260     -33.9114      2.00000
    261     -33.9072      2.00000
    262     -33.9052      2.00000
    263     -33.9004      2.00000
    264     -33.8959      2.00000
    265     -33.8934      2.00000
    266     -33.8866      2.00000
    267     -33.8845      2.00000
    268     -33.8755      2.00000
    269     -33.8735      2.00000
    270     -33.8709      2.00000
    271     -33.8635      2.00000
    272     -33.8475      2.00000
    273     -33.8466      2.00000
    274     -33.8451      2.00000
    275     -33.8380      2.00000
    276     -33.8352      2.00000
    277     -33.8338      2.00000
    278     -33.8326      2.00000
    279     -33.8298      2.00000
    280     -33.8204      2.00000
    281     -33.8099      2.00000
    282     -33.8022      2.00000
    283     -33.7870      2.00000
    284     -33.7862      2.00000
    285     -33.7779      2.00000
    286     -33.7676      2.00000
    287     -33.7488      2.00000
    288     -33.7403      2.00000
    289     -12.9069      2.00000
    290      -5.2917      2.00000
    291      -4.4105      2.00000
    292      -4.2542      2.00000
    293      -3.1489      2.00000
    294      -3.0748      2.00000
    295      -3.0673      2.00000
    296      -3.0591      2.00000
    297      -3.0538      2.00000
    298      -2.7140      2.00000
    299      -2.6555      2.00000
    300      -2.6279      2.00000
    301      -2.6117      2.00000
    302      -2.3990      2.00000
    303      -2.2145      2.00000
    304      -2.1789      2.00000
    305      -2.1610      2.00000
    306      -2.1487      2.00000
    307      -2.0854      2.00000
    308      -2.0771      2.00000
    309      -2.0752      2.00000
    310      -1.9835      2.00000
    311      -1.7663      2.00000
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 k-point    13 :      -0.4000    0.4000    0.0000
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     23     -70.1518      2.00000
     24     -70.1493      2.00000
     25     -70.1483      2.00000
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     27     -70.1438      2.00000
     28     -70.1387      2.00000
     29     -70.1372      2.00000
     30     -70.1307      2.00000
     31     -70.1274      2.00000
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--------------------------------------------------------------------------------------------------------


 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
-28.638  13.163   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.163   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.319  -0.000   0.000   9.142   0.000  -0.000
  0.063   0.007  -0.000 -28.430   0.000   0.000   9.213  -0.000
 -0.000   0.000   0.000   0.000 -28.319  -0.000  -0.000   9.143
 -0.000  -0.000   9.142   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.213  -0.000  -0.000   5.393   0.000
  0.000  -0.000  -0.000  -0.000   9.143   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000  -0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.288  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.203   0.001  -0.004   0.001  -0.000  -1.944   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.023  -0.000  -0.004   0.001   0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.288   0.000  -0.004  -0.000   3.671   0.000   0.001   0.001   0.000  -1.846
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.023   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.001   4.310   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.944   0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.980  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.846  -0.000   0.000  -0.000  -0.000   0.995
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.876  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -2.203  -0.000   0.000  -0.000


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456595.10826456555.58268************   -18.56796     6.48955    -5.68101
  Hartree489768.79283489725.25591************    13.54318     7.83504    10.65470
  E(xc)   -4793.23546 -4793.25274 -4798.84065    -0.23568     0.04291    -0.08127
  Local  ************************991298.47075    -3.75010   -17.27655    -6.98493
  n-local   -94.87196   -94.64044  -134.06977    -0.35442     2.44697    -1.13037
  augment  4736.84064  4736.25920  4719.61967    -0.15936    -0.33164     0.27208
  Kinetic 12685.34339 12682.29377 12672.54101    11.61773     1.61096     2.28848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.4084882    -52.0611367    -28.0441535      2.0933788      0.8172356     -0.6623309
  in kB      -35.8873989    -37.0639717    -19.9655209      1.4903426      0.5818159     -0.4715344
  external PRESSURE =     -30.9722972 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E-01 -.228E-01 0.576E+04   0.134E-01 0.466E-02 -.575E+04   -.554E-03 -.481E-02 -.636E+01   -.447E-01 0.448E-01 0.125E+00
   -.343E+02 0.203E+03 -.572E+04   0.338E+02 -.201E+03 0.571E+04   0.443E+00 -.206E+01 0.460E+01   0.544E-01 0.373E-01 -.971E-01
   -.175E-02 -.285E+00 0.258E+04   0.582E-02 0.286E+00 -.258E+04   -.909E-02 0.947E-02 -.533E+00   -.102E-01 0.140E-01 0.151E+00
   -.131E+02 0.140E+02 -.246E+04   0.132E+02 -.142E+02 0.246E+04   -.150E+00 0.254E+00 0.660E+00   0.705E-02 0.123E-01 -.102E+00
   0.212E+01 -.427E+01 -.788E+03   -.201E+01 0.427E+01 0.788E+03   -.881E-01 0.209E-01 0.541E-02   0.139E-03 0.548E-02 -.242E-01
   -.644E+01 0.289E+00 0.893E+03   0.648E+01 -.332E+00 -.893E+03   0.145E-01 -.153E-02 0.531E-01   -.243E-02 0.110E-01 0.630E-01
   -.634E+02 0.354E+02 -.418E+04   0.635E+02 -.356E+02 0.419E+04   -.711E-01 0.182E+00 -.106E+01   0.167E-01 0.171E-01 -.187E+00
   -.695E+00 -.159E-01 0.428E+04   0.717E+00 -.697E-01 -.428E+04   0.391E-02 0.144E-01 0.121E+01   -.313E-01 0.688E-01 0.193E+00
   0.711E-01 0.868E-01 0.576E+04   0.281E-01 -.122E+00 -.575E+04   -.179E-01 0.509E-02 -.632E+01   -.410E-01 0.208E-01 0.112E+00
   -.442E+02 -.116E+03 -.567E+04   0.426E+02 0.116E+03 0.567E+04   0.162E+01 0.111E-01 -.695E-01   -.549E-01 -.150E-01 -.596E-01
   -.619E+00 0.287E+00 0.258E+04   0.627E+00 -.285E+00 -.258E+04   0.193E-01 0.146E-01 -.528E+00   -.975E-02 0.649E-02 0.117E+00
   -.146E+02 -.112E+02 -.248E+04   0.148E+02 0.115E+02 0.248E+04   -.212E+00 -.233E+00 0.195E+00   0.491E-02 -.125E-01 -.109E+00
   -.824E+01 -.949E+00 -.776E+03   0.817E+01 0.975E+00 0.776E+03   0.520E-01 -.186E-01 -.254E-01   0.368E-02 0.299E-03 -.335E-01
   -.641E+01 0.805E+00 0.892E+03   0.644E+01 -.790E+00 -.892E+03   0.200E-01 -.204E-01 0.595E-01   -.837E-02 -.849E-02 0.583E-01
   0.552E+02 0.840E+01 -.406E+04   -.553E+02 -.831E+01 0.406E+04   0.110E+00 -.112E+00 -.116E+01   0.213E-01 -.264E-02 -.145E+00
   -.685E+00 0.648E-01 0.428E+04   0.703E+00 -.343E-01 -.428E+04   0.492E-02 0.317E-02 0.120E+01   -.316E-01 -.477E-01 0.172E+00
   -.518E-02 -.764E-01 0.576E+04   0.214E-01 0.118E+00 -.575E+04   0.368E-02 0.387E-02 -.635E+01   -.447E-01 -.656E-01 0.120E+00
   -.248E+01 -.668E+02 -.574E+04   0.258E+01 0.667E+02 0.573E+04   -.177E+00 0.419E-01 0.808E+01   0.698E-01 -.799E-02 -.940E-01
   -.294E+00 -.167E+00 0.258E+04   0.306E+00 0.178E+00 -.258E+04   -.164E-02 -.122E-01 -.513E+00   -.116E-01 -.210E-01 0.141E+00
   -.123E+02 -.113E+01 -.244E+04   0.123E+02 0.104E+01 0.244E+04   -.554E-01 0.124E+00 0.114E+01   0.846E-02 0.626E-02 -.111E+00
   0.160E+01 0.391E+01 -.789E+03   -.160E+01 -.384E+01 0.789E+03   0.634E-02 -.371E-01 -.857E-01   0.100E-02 -.109E-01 -.320E-01
   -.641E+01 0.117E+01 0.900E+03   0.646E+01 -.120E+01 -.900E+03   0.807E-02 -.393E-01 -.220E-01   -.348E-02 -.142E-02 0.675E-01
   0.120E+01 -.549E+02 -.420E+04   -.928E+00 0.549E+02 0.420E+04   -.261E+00 0.107E+00 -.112E+01   0.630E-02 -.326E-01 -.131E+00
   -.653E+00 -.811E-01 0.428E+04   0.684E+00 0.966E-01 -.428E+04   0.443E-02 0.551E-03 0.125E+01   -.319E-01 -.211E-01 0.233E+00
   -.135E+00 -.193E-01 0.576E+04   0.143E+00 0.105E-01 -.575E+04   0.249E-02 -.790E-02 -.634E+01   0.129E-01 0.450E-01 0.131E+00
   -.642E+02 -.597E+02 -.572E+04   0.635E+02 0.584E+02 0.571E+04   0.654E+00 0.130E+01 0.643E+01   -.175E-01 -.478E-02 -.794E-01
   -.158E+01 -.360E+00 0.258E+04   0.158E+01 0.346E+00 -.258E+04   0.203E-01 0.694E-02 -.478E+00   0.199E-02 0.160E-01 0.171E+00
   -.423E+01 -.615E+01 -.248E+04   0.433E+01 0.658E+01 0.248E+04   -.889E-01 -.403E+00 0.679E+00   0.563E-02 0.202E-03 -.909E-01
   -.123E+02 -.365E+01 -.804E+03   0.123E+02 0.366E+01 0.804E+03   0.470E-01 0.142E-01 -.691E-01   -.340E-02 0.708E-02 -.158E-01
   0.215E+01 0.103E+01 0.890E+03   -.216E+01 -.107E+01 -.890E+03   -.172E-01 0.259E-01 0.109E+00   0.320E-02 0.961E-02 0.593E-01
   0.565E+02 0.245E+02 -.424E+04   -.567E+02 -.248E+02 0.424E+04   0.230E+00 0.237E+00 -.102E+01   0.160E-01 0.537E-02 -.121E+00
   0.859E-01 0.566E-01 0.428E+04   -.135E+00 -.112E+00 -.428E+04   -.325E-02 -.116E-01 0.123E+01   0.417E-01 0.657E-01 0.181E+00
   -.187E+00 0.114E+00 0.576E+04   0.124E+00 -.132E+00 -.575E+04   0.184E-01 -.669E-02 -.632E+01   0.103E-01 0.219E-01 0.118E+00
   -.510E+02 0.154E+01 -.547E+04   0.510E+02 -.198E+01 0.547E+04   -.104E+00 0.321E+00 0.222E+01   -.444E-01 -.146E-01 -.846E-01
   -.109E+01 0.292E+00 0.258E+04   0.109E+01 -.281E+00 -.258E+04   -.194E-01 -.640E-02 -.496E+00   0.648E-03 0.374E-02 0.132E+00
   0.187E+01 -.124E+01 -.249E+04   -.166E+01 0.107E+01 0.249E+04   -.217E+00 0.169E+00 -.289E+00   0.959E-03 -.124E-01 -.117E+00
   -.153E+01 -.210E+01 -.796E+03   0.164E+01 0.210E+01 0.796E+03   -.691E-01 0.168E-01 0.266E-01   -.344E-02 -.196E-02 -.201E-01
   0.204E+01 0.497E+00 0.892E+03   -.200E+01 -.531E+00 -.893E+03   -.950E-02 0.118E-01 0.683E-01   0.483E-02 -.709E-02 0.557E-01
   -.510E+02 -.196E+02 -.416E+04   0.513E+02 0.201E+02 0.416E+04   -.232E+00 -.549E+00 -.122E+01   0.307E-02 -.215E-01 -.124E+00
   0.123E+00 0.956E-01 0.428E+04   -.166E+00 -.498E-01 -.428E+04   -.906E-03 0.113E-01 0.124E+01   0.421E-01 -.442E-01 0.158E+00
   -.104E+00 -.923E-01 0.576E+04   0.125E+00 0.122E+00 -.575E+04   -.862E-02 0.104E-01 -.632E+01   0.140E-01 -.669E-01 0.125E+00
   0.141E+03 0.461E+02 -.572E+04   -.140E+03 -.445E+02 0.572E+04   -.139E+01 -.153E+01 0.540E+01   -.537E-01 0.187E-01 -.979E-01
   -.128E+01 -.117E+00 0.258E+04   0.127E+01 0.144E+00 -.258E+04   0.108E-01 -.103E-01 -.491E+00   0.924E-03 -.196E-01 0.157E+00
   0.174E+02 0.674E+01 -.249E+04   -.178E+02 -.690E+01 0.249E+04   0.347E+00 0.127E+00 0.502E+00   -.213E-02 0.154E-01 -.103E+00
   -.117E+02 0.296E+01 -.804E+03   0.117E+02 -.293E+01 0.804E+03   -.439E-03 0.340E-02 0.455E-02   -.277E-02 -.698E-02 -.253E-01
   0.116E+01 -.519E+00 0.887E+03   -.119E+01 0.529E+00 -.887E+03   0.333E-02 -.346E-01 0.139E+00   0.871E-02 -.828E-03 0.670E-01
   -.376E+00 -.135E+02 -.426E+04   0.642E+00 0.129E+02 0.426E+04   -.261E+00 0.614E+00 -.109E+01   0.859E-02 0.208E-01 -.123E+00
   0.695E-01 -.138E+00 0.428E+04   -.112E+00 0.159E+00 -.428E+04   0.206E-02 -.657E-03 0.119E+01   0.457E-01 -.216E-01 0.217E+00
   0.116E+00 -.759E-01 0.576E+04   -.156E+00 0.302E-02 -.575E+04   0.231E-02 0.665E-02 -.631E+01   0.318E-01 0.412E-01 0.122E+00
   0.102E+03 -.894E+02 -.575E+04   -.101E+03 0.882E+02 0.575E+04   -.103E+01 0.117E+01 0.575E+01   -.390E-01 0.525E-01 -.124E+00
   0.148E+01 0.261E-01 0.258E+04   -.151E+01 -.838E-01 -.258E+04   0.498E-02 -.447E-02 -.498E+00   0.736E-02 0.131E-01 0.143E+00
   0.211E+02 -.652E+01 -.245E+04   -.212E+02 0.672E+01 0.245E+04   0.154E+00 -.187E+00 0.908E+00   -.122E-01 0.164E-02 -.104E+00
   0.821E+01 0.515E+01 -.792E+03   -.824E+01 -.512E+01 0.792E+03   0.433E-01 -.385E-01 0.735E-01   -.543E-02 0.533E-02 -.172E-01
   0.580E+01 0.128E+01 0.895E+03   -.583E+01 -.128E+01 -.895E+03   -.249E-01 -.280E-01 0.282E-01   0.212E-02 0.138E-01 0.534E-01
   -.175E+01 -.836E+02 -.412E+04   0.181E+01 0.839E+02 0.412E+04   -.217E-01 -.388E+00 -.128E+01   -.373E-01 0.288E-01 -.162E+00
   0.621E+00 0.855E-01 0.428E+04   -.587E+00 -.133E+00 -.428E+04   -.142E-01 -.637E-02 0.123E+01   -.102E-01 0.653E-01 0.151E+00
   0.133E+00 0.826E-01 0.576E+04   -.152E+00 -.138E+00 -.575E+04   -.907E-02 0.167E-01 -.638E+01   0.307E-01 0.219E-01 0.109E+00
   0.979E+02 0.201E+02 -.571E+04   -.969E+02 -.202E+02 0.570E+04   -.106E+01 0.106E+00 0.667E+01   0.987E-01 0.303E-01 -.716E-01
   0.154E+01 0.484E+00 0.258E+04   -.155E+01 -.487E+00 -.258E+04   -.362E-03 -.295E-02 -.509E+00   0.872E-02 0.490E-02 0.107E+00
   0.154E+02 0.193E+01 -.245E+04   -.158E+02 -.208E+01 0.245E+04   0.376E+00 0.131E+00 0.772E+00   0.189E-02 -.460E-02 -.128E+00
   0.535E+01 0.569E+01 -.808E+03   -.539E+01 -.569E+01 0.808E+03   0.619E-01 -.185E-02 -.253E-01   -.301E-02 -.517E-02 -.237E-01
   0.533E+01 0.329E+00 0.898E+03   -.536E+01 -.380E+00 -.898E+03   -.407E-01 0.208E-01 0.359E-01   0.416E-02 -.656E-02 0.492E-01
   -.177E+02 0.553E+02 -.435E+04   0.172E+02 -.546E+02 0.435E+04   0.539E+00 -.620E+00 -.101E+01   -.291E-01 -.590E-01 -.162E+00
   0.549E+00 0.639E-01 0.428E+04   -.539E+00 -.187E-01 -.428E+04   0.535E-02 0.986E-02 0.122E+01   -.105E-01 -.436E-01 0.132E+00
   0.109E+00 -.196E-01 0.576E+04   -.146E+00 0.135E+00 -.575E+04   0.182E-02 -.146E-01 -.631E+01   0.307E-01 -.630E-01 0.116E+00
   -.138E+03 0.723E+02 -.575E+04   0.136E+03 -.710E+02 0.574E+04   0.146E+01 -.118E+01 0.490E+01   -.264E-01 -.649E-01 -.101E+00
   0.158E+01 -.507E+00 0.258E+04   -.160E+01 0.527E+00 -.258E+04   0.114E-01 0.232E-01 -.513E+00   0.103E-01 -.186E-01 0.132E+00
   -.455E+01 0.308E+01 -.246E+04   0.486E+01 -.316E+01 0.246E+04   -.306E+00 0.112E+00 0.656E+00   -.435E-02 0.485E-02 -.119E+00
   0.975E+01 -.857E+01 -.791E+03   -.981E+01 0.853E+01 0.791E+03   0.520E-01 0.583E-01 0.823E-01   -.443E-03 -.650E-02 -.333E-01
   0.556E+01 -.924E+00 0.893E+03   -.557E+01 0.921E+00 -.893E+03   -.311E-01 -.206E-01 0.624E-01   -.239E-02 -.434E-02 0.581E-01
   0.837E+01 0.428E+02 -.419E+04   -.863E+01 -.433E+02 0.419E+04   0.198E+00 0.441E+00 -.119E+01   -.887E-02 0.328E-01 -.164E+00
   0.598E+00 -.120E+00 0.428E+04   -.573E+00 0.149E+00 -.428E+04   -.142E-01 -.249E-02 0.120E+01   -.135E-01 -.217E-01 0.189E+00
   0.489E+01 -.170E+02 -.426E+03   -.495E+01 0.178E+02 0.428E+03   0.192E-01 -.634E+00 -.189E+01   -.188E-03 -.149E-02 -.308E-02
   -.346E+02 0.468E+02 -.381E+03   0.379E+02 -.514E+02 0.386E+03   -.332E+01 0.468E+01 -.409E+01   -.108E-02 -.102E-02 -.105E-02
   0.463E+02 -.349E+02 -.383E+03   -.515E+02 0.384E+02 0.387E+03   0.513E+01 -.348E+01 -.353E+01   -.832E-03 0.399E-03 -.197E-02
   -.124E+02 0.217E+01 -.196E+04   0.163E+02 0.128E+01 0.195E+04   -.377E+01 -.350E+01 0.132E+02   -.106E-01 0.207E-03 -.106E-01
 -----------------------------------------------------------------------------------------------
   0.140E+01 0.474E+01 0.621E+01   0.831E-12 -.426E-12 0.705E-11   -.138E+01 -.477E+01 -.733E+01   -.275E-01 0.215E-01 0.114E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.009591      0.021949      1.644333
      2.31835      2.65104     17.84003         0.014280     -0.000233      0.035125
      0.79509      0.79509      9.97546        -0.015119      0.024561      0.036332
      2.38994      2.38222     14.74991        -0.014577      0.009681     -0.082672
      0.79799      0.78722     13.15587         0.017450      0.029352      0.041384
      2.38528      2.38528     11.56565         0.050890     -0.033894      0.133108
      0.83014      0.75012     16.34043         0.076129      0.000635      0.050028
      2.38528      2.38528      8.38528        -0.004934     -0.002338     -1.642485
      0.79509      3.97546      6.79509         0.040415     -0.009289      1.648530
      2.21599      5.36107     17.96528         0.009203      0.122442     -0.030327
      0.79509      3.97546      9.97546         0.017340      0.022605     -0.078610
      2.39673      5.55835     14.76245        -0.016478     -0.019206     -0.056860
      0.78936      3.97458     13.14948        -0.016011      0.007414      0.036629
      2.38528      5.56565     11.56565         0.041949     -0.013647      0.147501
      0.72989      3.95907     16.29927         0.011582     -0.030727      0.053108
      2.38528      5.56565      8.38528        -0.008508     -0.013899     -1.634870
      0.79509      7.15583      6.79509        -0.024648     -0.020423      1.634588
      2.38331      8.63613     17.78535        -0.001828     -0.038923      0.055810
      0.79509      7.15583      9.97546        -0.000919     -0.022811      0.045909
      2.39579      8.71718     14.70487         0.019401      0.036927     -0.047898
      0.79581      7.15044     13.15855         0.001918      0.030171     -0.007792
      2.38528      8.74602     11.56565         0.052795     -0.061272     -0.170844
      0.82419      7.14763     16.36317         0.013634      0.073392     -0.096526
      2.38528      8.74602      8.38528         0.004077     -0.004981     -1.658799
      3.97546      0.79509      6.79509         0.023269      0.028341      1.633720
      5.39301      2.21089     17.82994        -0.039244     -0.033658     -0.010340
      3.97546      0.79509      9.97546         0.022247      0.008900      0.094652
      5.55644      2.39555     14.75917         0.011395      0.028666     -0.115600
      3.97496      0.78770     13.17058         0.005355      0.034106     -0.032820
      5.56565      2.38528     11.56565        -0.024957     -0.000126      0.070687
      3.93025      0.75071     16.38473         0.036147     -0.026555     -0.041717
      5.56565      2.38528      8.38528        -0.010260     -0.001257     -1.671638
      3.97546      3.97546      6.79509        -0.034547     -0.003093      1.644327
      5.56122      5.60519     17.91239        -0.125463     -0.131340     -0.077641
      3.97546      3.97546      9.97546        -0.021035      0.008502     -0.013023
      5.57922      5.56571     14.75466        -0.006488     -0.013173      0.021209
      3.97788      3.97261     13.16769         0.036903      0.017151     -0.044392
      5.56565      5.56565     11.56565         0.028752     -0.029326      0.018156
      3.99380      3.98193     16.37365        -0.011145     -0.021158     -0.033822
      5.56565      5.56565      8.38528        -0.001793      0.012907     -1.649960
      3.97546      7.15583      6.79509         0.026241     -0.026749      1.643740
      5.79552      8.87171     17.85301         0.065854      0.074150      0.012269
      3.97546      7.15583      9.97546         0.004581     -0.002353      0.082327
      5.57081      8.74039     14.77935         0.028158     -0.013384     -0.076259
      3.98021      7.14899     13.16881         0.027673      0.023041     -0.052475
      5.56565      8.74602     11.56565        -0.018601     -0.025502      0.177456
      3.98732      7.13278     16.41304         0.013522      0.002474     -0.024249
      5.56565      8.74602      8.38528         0.005790     -0.001008     -1.637516
      7.15583      0.79509      6.79509        -0.005820     -0.024978      1.650840
      8.96466      2.19844     17.84373        -0.043097     -0.050195     -0.068988
      7.15583      0.79509      9.97546        -0.022975     -0.048973     -0.036353
      8.73950      2.38332     14.72962         0.059327      0.021391     -0.060248
      7.14843      0.79919     13.16317         0.003640      0.002446      0.043425
      8.74602      2.38528     11.56565        -0.049211     -0.017516     -0.013783
      7.15678      0.86250     16.34566        -0.002759     -0.020805     -0.093135
      8.74602      2.38528      8.38528         0.009581      0.011595     -1.675169
      7.15583      3.97546      6.79509         0.002721     -0.017109      1.656483
      8.89709      5.63658     17.79172         0.062961      0.067891      0.075461
      7.15583      3.97546      9.97546         0.000465     -0.001206      0.199109
      8.72870      5.56784     14.73023         0.044735     -0.026836     -0.022376
      7.14628      3.97769     13.17279         0.019235     -0.004317     -0.023740
      8.74602      5.56565     11.56565        -0.070099     -0.036720     -0.056481
      7.14126      3.99824     16.44677        -0.056006      0.010174     -0.013671
      8.74602      5.56565      8.38528         0.005125      0.011481     -1.645259
      7.15583      7.15583      6.79509        -0.004723      0.038254      1.645409
      8.57521      8.89256     17.85793        -0.105859     -0.015039     -0.048121
      7.15583      7.15583      9.97546        -0.002893      0.024897     -0.021800
      8.74421      8.74176     14.75133        -0.001445      0.039051     -0.066053
      7.15396      7.15490     13.16265        -0.007581      0.015349     -0.027876
      8.74602      8.74602     11.56565        -0.038652     -0.027272      0.132150
      7.18689      7.15756     16.37781        -0.074652     -0.068109      0.003422
      8.74602      8.74602      8.38528        -0.002468      0.004961     -1.632901
      2.25195      5.95011     19.64115        -0.043160      0.086822      0.041253
      5.84687      4.81301     20.46702         0.015526      0.101671     -0.007875
      4.64246      5.98331     20.38549        -0.061109     -0.039349      0.021853
      5.37162      5.49057     19.86228         0.068390     -0.054599      0.072631
 -----------------------------------------------------------------------------------
    total drift:                               -0.010039     -0.005153      0.006556


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7362217412 eV

  energy  without entropy=     -906.7879713962  energy(sigma->0) =     -906.75347163
 
 d Force = 0.2770971E-02[ 0.136E-02, 0.418E-02]  d Energy = 0.2854886E-02-0.839E-04
 d Force = 0.8006615E+02[ 0.800E+02, 0.801E+02]  d Ewald  = 0.8006620E+02-0.541E-04


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




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




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




----------------------------------------- Iteration   41(   1)  ---------------------------------------



 eigenvalue-minimisations  : 46752
 total energy-change (2. order) : 0.5038351E-02  (-0.3484704E-01)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8068719 magnetization 

  free energy =  -0.906731191231E+03  energy without entropy=  -0.906782930116E+03


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




----------------------------------------- Iteration   41(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49432
 total energy-change (2. order) :-0.5599625E-02  (-0.6096817E-02)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8053590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  0.7684

  free energy =  -0.906736790856E+03  energy without entropy=  -0.906787711149E+03


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------



 eigenvalue-minimisations  : 62704
 total energy-change (2. order) :-0.1960836E-02  (-0.6057777E-03)
 number of electron    1015.9998906 magnetization 
 augmentation part      306.8066484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4662
  0.7952  0.1373

  free energy =  -0.906738751692E+03  energy without entropy=  -0.906794136568E+03


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------



 eigenvalue-minimisations  : 61200
 total energy-change (2. order) : 0.1983361E-02  (-0.4412026E-03)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8072640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.8679  0.8679  0.0904

  free energy =  -0.906736768331E+03  energy without entropy=  -0.906787864795E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   5)  ---------------------------------------



 eigenvalue-minimisations  : 57224
 total energy-change (2. order) : 0.4420429E-04  (-0.7328280E-04)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8056353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  1.8443  0.9473  0.0902  0.2393

  free energy =  -0.906736724127E+03  energy without entropy=  -0.906788477254E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   6)  ---------------------------------------



 eigenvalue-minimisations  : 52624
 total energy-change (2. order) : 0.6221383E-04  (-0.4047840E-04)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8067327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  1.8601  0.9134  0.5013  0.0904  0.2405

  free energy =  -0.906736661913E+03  energy without entropy=  -0.906788339668E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   7)  ---------------------------------------



 eigenvalue-minimisations  : 51344
 total energy-change (2. order) : 0.2211076E-05  (-0.9791852E-05)
 number of electron    1015.9998907 magnetization 
 augmentation part      306.8067327 magnetization 

  free energy =  -0.906736659702E+03  energy without entropy=  -0.906788354798E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1823  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -68.1372       2 -68.1223       3 -68.2148       4 -68.2430       5 -68.2049
       6 -68.1868       7 -68.1134       8 -68.1021       9 -68.1467      10 -68.0273
      11 -68.2222      12 -68.2235      13 -68.2064      14 -68.1731      15 -68.0719
      16 -68.1069      17 -68.1412      18 -68.1291      19 -68.2169      20 -68.2119
      21 -68.1993      22 -68.1810      23 -68.0827      24 -68.0992      25 -68.1382
      26 -68.0951      27 -68.2188      28 -68.2406      29 -68.2011      30 -68.1878
      31 -68.1148      32 -68.1031      33 -68.1462      34 -68.2173      35 -68.2225
      36 -68.2105      37 -68.2133      38 -68.1768      39 -68.0871      40 -68.1042
      41 -68.1428      42 -68.1639      43 -68.2221      44 -68.2586      45 -68.2040
      46 -68.1832      47 -68.1098      48 -68.1068      49 -68.1501      50 -68.0811
      51 -68.2274      52 -68.2243      53 -68.2197      54 -68.1849      55 -68.0870
      56 -68.1010      57 -68.1374      58 -68.0992      59 -68.2071      60 -68.2270
      61 -68.1922      62 -68.1758      63 -68.1264      64 -68.1035      65 -68.1457
      66 -68.1567      67 -68.2236      68 -68.2443      69 -68.2136      70 -68.1842
      71 -68.1136      72 -68.1048      73 -31.5828      74 -35.9193      75 -35.8275
      76 -65.5661
 
 
 
 E-fermi :   3.8432     XC(G=0):  -8.0255     alpha+bet : -9.3173


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -70.2625      2.00000
      2     -70.2276      2.00000
      3     -70.2186      2.00000
      4     -70.2138      2.00000
      5     -70.2089      2.00000
      6     -70.2062      2.00000
      7     -70.1964      2.00000
      8     -70.1937      2.00000
      9     -70.1903      2.00000
     10     -70.1897      2.00000
     11     -70.1869      2.00000
     12     -70.1841      2.00000
     13     -70.1788      2.00000
     14     -70.1776      2.00000
     15     -70.1757      2.00000
     16     -70.1731      2.00000
     17     -70.1725      2.00000
     18     -70.1684      2.00000
     19     -70.1662      2.00000
     20     -70.1627      2.00000
     21     -70.1560      2.00000
     22     -70.1534      2.00000
     23     -70.1499      2.00000
     24     -70.1482      2.00000
     25     -70.1461      2.00000
     26     -70.1439      2.00000
     27     -70.1434      2.00000
     28     -70.1394      2.00000
     29     -70.1365      2.00000
     30     -70.1203      2.00000
     31     -70.1198      2.00000
     32     -70.1162      2.00000
     33     -70.1156      2.00000
     34     -70.1139      2.00000
     35     -70.1096      2.00000
     36     -70.1065      2.00000
     37     -70.1050      2.00000
     38     -70.1044      2.00000
     39     -70.1023      2.00000
     40     -70.1005      2.00000
     41     -70.0947      2.00000
     42     -70.0902      2.00000
     43     -70.0867      2.00000
     44     -70.0862      2.00000
     45     -70.0839      2.00000
     46     -70.0831      2.00000
     47     -70.0740      2.00000
     48     -70.0731      2.00000
     49     -70.0728      2.00000
     50     -70.0708      2.00000
     51     -70.0693      2.00000
     52     -70.0685      2.00000
     53     -70.0671      2.00000
     54     -70.0561      2.00000
     55     -70.0457      2.00000
     56     -70.0395      2.00000
     57     -70.0393      2.00000
     58     -70.0373      2.00000
     59     -70.0365      2.00000
     60     -70.0357      2.00000
     61     -70.0323      2.00000
     62     -70.0295      2.00000
     63     -70.0292      2.00000
     64     -70.0288      2.00000
     65     -70.0271      2.00000
     66     -70.0183      2.00000
     67     -70.0037      2.00000
     68     -70.0011      2.00000
     69     -69.9921      2.00000
     70     -69.9903      2.00000
     71     -69.9741      2.00000
     72     -69.9516      2.00000
     73     -35.0236      2.00000
     74     -35.0126      2.00000
     75     -35.0002      2.00000
     76     -34.9910      2.00000
     77     -34.9636      2.00000
     78     -34.9587      2.00000
     79     -34.9536      2.00000
     80     -34.9461      2.00000
     81     -34.9424      2.00000
     82     -34.9400      2.00000
     83     -34.9378      2.00000
     84     -34.9364      2.00000
     85     -34.9137      2.00000
     86     -34.9000      2.00000
     87     -34.8924      2.00000
     88     -34.8854      2.00000
     89     -34.8721      2.00000
     90     -34.8515      2.00000
     91     -34.8423      2.00000
     92     -34.8307      2.00000
     93     -34.8290      2.00000
     94     -34.8233      2.00000
     95     -34.8171      2.00000
     96     -34.8166      2.00000
     97     -34.8109      2.00000
     98     -34.8065      2.00000
     99     -34.8047      2.00000
    100     -34.8007      2.00000
    101     -34.7986      2.00000
    102     -34.7956      2.00000
    103     -34.7955      2.00000
    104     -34.7946      2.00000
    105     -34.7929      2.00000
    106     -34.7819      2.00000
    107     -34.7769      2.00000
    108     -34.7698      2.00000
    109     -34.7601      2.00000
    110     -34.7581      2.00000
    111     -34.7553      2.00000
    112     -34.7469      2.00000
    113     -34.7290      2.00000
    114     -34.7189      2.00000
    115     -34.7120      2.00000
    116     -34.7085      2.00000
    117     -34.6944      2.00000
    118     -34.6886      2.00000
    119     -34.6796      2.00000
    120     -34.6775      2.00000
    121     -34.6732      2.00000
    122     -34.6713      2.00000
    123     -34.6674      2.00000
    124     -34.6634      2.00000
    125     -34.6584      2.00000
    126     -34.6545      2.00000
    127     -34.6513      2.00000
    128     -34.6444      2.00000
    129     -34.6099      2.00000
    130     -34.6006      2.00000
    131     -34.5954      2.00000
    132     -34.5878      2.00000
    133     -34.5797      2.00000
    134     -34.5704      2.00000
    135     -34.5681      2.00000
    136     -34.5603      2.00000
    137     -34.5568      2.00000
    138     -34.5493      2.00000
    139     -34.5419      2.00000
    140     -34.5084      2.00000
    141     -34.4822      2.00000
    142     -34.4802      2.00000
    143     -34.4788      2.00000
    144     -34.4781      2.00000
    145     -34.4731      2.00000
    146     -34.4704      2.00000
    147     -34.4678      2.00000
    148     -34.4668      2.00000
    149     -34.4645      2.00000
    150     -34.4630      2.00000
    151     -34.4607      2.00000
    152     -34.4594      2.00000
    153     -34.4578      2.00000
    154     -34.4519      2.00000
    155     -34.4491      2.00000
    156     -34.4446      2.00000
    157     -34.4423      2.00000
    158     -34.4344      2.00000
    159     -34.4310      2.00000
    160     -34.4268      2.00000
    161     -34.4236      2.00000
    162     -34.4182      2.00000
    163     -34.4110      2.00000
    164     -34.4011      2.00000
    165     -34.3940      2.00000
    166     -34.3926      2.00000
    167     -34.3866      2.00000
    168     -34.3570      2.00000
    169     -34.3525      2.00000
    170     -34.3421      2.00000
    171     -34.3241      2.00000
    172     -34.3231      2.00000
    173     -34.3199      2.00000
    174     -34.3196      2.00000
    175     -34.3095      2.00000
    176     -34.3058      2.00000
    177     -34.2979      2.00000
    178     -34.2895      2.00000
    179     -34.2872      2.00000
    180     -34.2848      2.00000
    181     -34.2810      2.00000
    182     -34.2779      2.00000
    183     -34.2731      2.00000
    184     -34.2719      2.00000
    185     -34.2706      2.00000
    186     -34.2551      2.00000
    187     -34.2544      2.00000
    188     -34.2440      2.00000
    189     -34.2404      2.00000
    190     -34.2353      2.00000
    191     -34.2330      2.00000
    192     -34.2276      2.00000
    193     -34.2230      2.00000
    194     -34.2101      2.00000
    195     -34.2085      2.00000
    196     -34.1997      2.00000
    197     -34.1985      2.00000
    198     -34.1817      2.00000
    199     -34.1708      2.00000
    200     -34.1665      2.00000
    201     -34.1654      2.00000
    202     -34.1630      2.00000
    203     -34.1597      2.00000
    204     -34.1567      2.00000
    205     -34.1526      2.00000
    206     -34.1445      2.00000
    207     -34.1363      2.00000
    208     -34.1315      2.00000
    209     -34.1290      2.00000
    210     -34.1266      2.00000
    211     -34.1174      2.00000
    212     -34.1114      2.00000
    213     -34.1082      2.00000
    214     -34.0919      2.00000
    215     -34.0911      2.00000
    216     -34.0900      2.00000
    217     -34.0877      2.00000
    218     -34.0862      2.00000
    219     -34.0782      2.00000
    220     -34.0716      2.00000
    221     -34.0683      2.00000
    222     -34.0665      2.00000
    223     -34.0648      2.00000
    224     -34.0574      2.00000
    225     -34.0564      2.00000
    226     -34.0532      2.00000
    227     -34.0480      2.00000
    228     -34.0428      2.00000
    229     -34.0420      2.00000
    230     -34.0405      2.00000
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    232     -34.0314      2.00000
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 k-point    10 :      -0.4000    0.2000    0.0000
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 k-point    34 :      -0.2000   -0.4000   -0.3333
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 k-point    35 :       0.4000    0.4000    0.3333
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    538       5.0266     -0.00000
    539       5.0411     -0.00000
    540       5.0704     -0.00000
    541       5.1010     -0.00000
    542       5.1229     -0.00000
    543       5.1287     -0.00000
    544       5.1549     -0.00000
    545       5.1664     -0.00000
    546       5.2036     -0.00000
    547       5.2234     -0.00000
    548       5.2677     -0.00000
    549       5.3212     -0.00000
    550       5.3376     -0.00000
    551       5.3710     -0.00000
    552       5.3807     -0.00000
    553       5.3960     -0.00000
    554       5.4058     -0.00000
    555       5.4143     -0.00000
    556       5.4383     -0.00000
    557       5.4584     -0.00000
    558       5.4735     -0.00000
    559       5.4852     -0.00000
    560       5.5087     -0.00000
    561       5.5303     -0.00000
    562       5.5364     -0.00000
    563       5.5540     -0.00000
    564       5.5740     -0.00000
    565       5.6099     -0.00000
    566       5.6297     -0.00000
    567       5.6445     -0.00000
    568       5.6625     -0.00000
    569       5.6751     -0.00000
    570       5.6947     -0.00000
    571       5.6980     -0.00000
    572       5.7323     -0.00000
    573       5.7407     -0.00000
    574       5.7510     -0.00000
    575       5.7819     -0.00000
    576       5.7925     -0.00000
    577       5.8089     -0.00000
    578       5.8451     -0.00000
    579       5.8541     -0.00000
    580       5.8776     -0.00000
    581       5.9039     -0.00000
    582       5.9136     -0.00000
    583       5.9352     -0.00000
    584       6.0079     -0.00000
    585       6.0337     -0.00000
    586       6.0441     -0.00000
    587       6.0760     -0.00000
    588       6.1058     -0.00000
    589       6.1143     -0.00000
    590       6.1480     -0.00000
    591       6.1750     -0.00000
    592       6.1834     -0.00000
    593       6.2104     -0.00000
    594       6.2182     -0.00000
    595       6.2290     -0.00000
    596       6.2527     -0.00000
    597       6.2650     -0.00000
    598       6.2916     -0.00000
    599       6.3113     -0.00000
    600       6.3306     -0.00000
    601       6.3407     -0.00000
    602       6.3606     -0.00000
    603       6.3743     -0.00000
    604       6.3915     -0.00000
    605       6.3998     -0.00000
    606       6.4157     -0.00000
    607       6.4356     -0.00000
    608       6.5144     -0.00000
    609       6.5421     -0.00000
    610       6.5621     -0.00000
    611       6.5737     -0.00000
    612       6.6135     -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
-28.638  13.162   0.000   0.063  -0.000  -0.000  -0.026   0.000
 13.162   3.864  -0.000   0.007   0.000  -0.000  -0.020  -0.000
  0.000  -0.000 -28.318  -0.000   0.000   9.142   0.000  -0.000
  0.063   0.007  -0.000 -28.429   0.000   0.000   9.212  -0.000
 -0.000   0.000   0.000   0.000 -28.318  -0.000  -0.000   9.142
 -0.000  -0.000   9.142   0.000  -0.000   5.411  -0.000   0.000
 -0.026  -0.020   0.000   9.212  -0.000  -0.000   5.394   0.000
  0.000  -0.000  -0.000  -0.000   9.142   0.000   0.000   5.411
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.041   0.000  -0.000  -0.022  -0.000   0.000
 -0.031   0.013  -0.000   0.060   0.000   0.000  -0.034  -0.000
  0.000  -0.000  -0.000  -0.000   0.041   0.000   0.000  -0.022
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.048   0.000  -0.000  -0.025  -0.000   0.000
 -0.038   0.015  -0.000   0.071   0.000   0.000  -0.040  -0.000
  0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000  -0.025
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000   0.000  -0.000  -0.030   0.000  -0.000  -0.000   0.000   0.029
 -0.023   1.371  -0.000  -0.020   0.000  -0.000   0.123  -0.000   0.002   0.000  -0.159  -0.000  -0.000   0.000  -0.000   0.097
 -0.000  -0.000   1.992   0.000  -0.000  -0.017   0.000  -0.000  -0.000   0.044  -0.000   0.000  -0.000   0.000  -0.044   0.000
 -0.002  -0.020   0.000   1.994   0.000   0.000  -0.014   0.000   0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000  -0.015
 -0.000   0.000  -0.000   0.000   1.992  -0.000   0.000  -0.017   0.000   0.000   0.000   0.044  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.017   0.000  -0.000   0.144   0.000   0.000   0.001   0.357  -0.000  -0.000   0.000  -0.000  -0.203  -0.000
 -0.005   0.123   0.000  -0.014   0.000   0.000   0.088  -0.000  -0.002   0.001   0.288  -0.000  -0.000   0.000   0.000  -0.166
 -0.000  -0.000  -0.000   0.000  -0.017   0.000  -0.000   0.144  -0.001  -0.000   0.000   0.357   0.000   0.000   0.000   0.000
  0.000   0.002  -0.000   0.000   0.000   0.001  -0.002  -0.001   4.202   0.001  -0.004   0.001  -0.000  -1.943   0.000   0.000
 -0.000   0.000   0.044   0.000   0.000   0.357   0.001  -0.000   0.001   4.022  -0.000  -0.004   0.001  -0.000  -1.875   0.000
 -0.030  -0.159  -0.000   0.004   0.000  -0.000   0.288   0.000  -0.004  -0.000   3.670   0.000   0.001   0.001   0.000  -1.845
  0.000  -0.000   0.000  -0.000   0.044  -0.000  -0.000   0.357   0.001  -0.004   0.000   4.023   0.001  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.001   4.310   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -1.943  -0.000   0.001  -0.000   0.000   0.981   0.000  -0.000
  0.000  -0.000  -0.044  -0.000  -0.000  -0.203   0.000   0.000   0.000  -1.875   0.000   0.000  -0.000   0.000   0.979  -0.000
  0.029   0.097   0.000  -0.015  -0.000  -0.000  -0.166   0.000   0.000   0.000  -1.845  -0.000   0.000  -0.000  -0.000   0.994
 -0.000   0.000  -0.000   0.000  -0.044   0.000   0.000  -0.203  -0.000   0.000  -0.000  -1.875  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -2.203  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  5574.31517  5574.31517  5574.31517
  Ewald  456555.61486456515.30108************   -20.08888     7.08053    -4.91739
  Hartree489740.81064489697.26381************    12.41182     8.06670    11.30045
  E(xc)   -4793.21602 -4793.23664 -4798.82165    -0.23716     0.04447    -0.08058
  Local  ************************991229.22034    -1.04565   -18.02456    -8.44190
  n-local   -94.82184   -94.60815  -134.04706    -0.37221     2.45707    -1.14103
  augment  4736.84843  4736.27792  4719.61390    -0.15884    -0.33429     0.28534
  Kinetic 12685.20417 12682.35513 12672.37966    11.67288     1.56445     2.28028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -50.4942328    -52.1688704    -27.9393353      2.1819570      0.8543600     -0.7148384
  in kB      -35.9484432    -37.1406708    -19.8908975      1.5534043      0.6082459     -0.5089161
  external PRESSURE =     -30.9933372 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2250.47
      direct lattice vectors                 reciprocal lattice vectors
     9.541110000  0.000000000  0.000000000     0.104809608  0.000000000  0.000000000
     0.000000000  9.541110000  0.000000000     0.000000000  0.104809608  0.000000000
     0.000000000  0.000000000 24.721480000     0.000000000  0.000000000  0.040450653

  length of vectors
     9.541110000  9.541110000 24.721480000     0.104809608  0.104809608  0.040450653


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.721E-01 0.741E-01 0.576E+04   0.177E-01 0.628E-02 -.575E+04   -.725E-03 -.444E-02 -.636E+01   0.446E-01 -.531E-01 0.308E-01
   -.334E+02 0.205E+03 -.572E+04   0.330E+02 -.202E+03 0.571E+04   0.431E+00 -.207E+01 0.459E+01   0.231E-01 0.166E-01 -.109E-01
   -.451E-01 -.255E+00 0.258E+04   0.272E-01 0.285E+00 -.258E+04   -.909E-02 0.974E-02 -.531E+00   0.123E-01 -.159E-01 0.391E-01
   -.130E+02 0.140E+02 -.246E+04   0.132E+02 -.143E+02 0.246E+04   -.146E+00 0.250E+00 0.654E+00   -.382E-02 -.374E-02 -.134E-01
   0.203E+01 -.435E+01 -.788E+03   -.193E+01 0.436E+01 0.788E+03   -.903E-01 0.201E-01 0.413E-02   0.852E-03 -.334E-02 0.101E-01
   -.651E+01 0.273E+00 0.892E+03   0.654E+01 -.294E+00 -.892E+03   0.141E-01 -.897E-03 0.551E-01   0.409E-02 -.117E-01 0.279E-01
   -.632E+02 0.355E+02 -.419E+04   0.633E+02 -.357E+02 0.419E+04   -.673E-01 0.184E+00 -.105E+01   0.184E-02 0.773E-02 -.567E-01
   -.777E+00 0.141E+00 0.428E+04   0.727E+00 -.722E-01 -.428E+04   0.334E-02 0.155E-01 0.121E+01   0.403E-01 -.836E-01 0.533E-01
   -.196E-01 0.139E+00 0.576E+04   0.328E-01 -.125E+00 -.575E+04   -.182E-01 0.502E-02 -.632E+01   0.445E-01 -.264E-01 0.404E-01
   -.460E+02 -.116E+03 -.567E+04   0.445E+02 0.116E+03 0.567E+04   0.165E+01 0.126E-01 -.734E-01   -.552E-01 -.715E-02 0.208E-01
   -.675E+00 0.316E+00 0.258E+04   0.660E+00 -.300E+00 -.258E+04   0.202E-01 0.153E-01 -.528E+00   0.119E-01 -.906E-02 0.884E-01
   -.145E+02 -.111E+02 -.248E+04   0.147E+02 0.113E+02 0.248E+04   -.218E+00 -.234E+00 0.201E+00   0.831E-02 -.808E-03 -.285E-01
   -.825E+01 -.997E+00 -.776E+03   0.818E+01 0.102E+01 0.776E+03   0.524E-01 -.170E-01 -.232E-01   0.201E-02 -.311E-02 0.489E-02
   -.650E+01 0.892E+00 0.892E+03   0.652E+01 -.896E+00 -.892E+03   0.202E-01 -.208E-01 0.611E-01   0.372E-02 0.905E-02 0.344E-01
   0.554E+02 0.864E+01 -.406E+04   -.555E+02 -.855E+01 0.406E+04   0.119E+00 -.101E+00 -.116E+01   0.524E-03 -.131E-01 -.182E-01
   -.764E+00 -.332E-01 0.428E+04   0.710E+00 -.400E-01 -.428E+04   0.445E-02 0.227E-02 0.120E+01   0.386E-01 0.551E-01 0.780E-01
   -.100E+00 -.225E+00 0.576E+04   0.263E-01 0.119E+00 -.575E+04   0.337E-02 0.374E-02 -.635E+01   0.453E-01 0.795E-01 0.341E-01
   -.134E+01 -.676E+02 -.574E+04   0.148E+01 0.675E+02 0.573E+04   -.184E+00 0.422E-01 0.809E+01   0.380E-01 -.773E-03 -.137E-01
   -.345E+00 -.233E+00 0.258E+04   0.332E+00 0.199E+00 -.258E+04   -.135E-02 -.126E-01 -.513E+00   0.130E-01 0.244E-01 0.556E-01
   -.121E+02 -.121E+01 -.244E+04   0.122E+02 0.112E+01 0.244E+04   -.558E-01 0.122E+00 0.114E+01   0.219E-02 0.894E-02 -.205E-01
   0.159E+01 0.391E+01 -.789E+03   -.160E+01 -.384E+01 0.789E+03   0.510E-02 -.365E-01 -.869E-01   0.289E-02 0.286E-02 0.311E-02
   -.642E+01 0.114E+01 0.900E+03   0.646E+01 -.116E+01 -.900E+03   0.702E-02 -.393E-01 -.212E-01   0.570E-02 0.356E-02 0.169E-01
   0.962E+00 -.556E+02 -.419E+04   -.678E+00 0.556E+02 0.419E+04   -.262E+00 0.100E+00 -.112E+01   -.133E-01 -.826E-02 -.608E-02
   -.728E+00 -.139E+00 0.428E+04   0.688E+00 0.105E+00 -.428E+04   0.398E-02 0.434E-04 0.126E+01   0.390E-01 0.286E-01 0.600E-02
   -.113E+00 0.756E-01 0.576E+04   0.140E+00 0.133E-01 -.575E+04   0.237E-02 -.780E-02 -.634E+01   -.602E-02 -.516E-01 0.257E-01
   -.646E+02 -.598E+02 -.572E+04   0.639E+02 0.584E+02 0.571E+04   0.658E+00 0.130E+01 0.643E+01   -.636E-02 0.163E-02 0.196E-02
   -.158E+01 -.344E+00 0.258E+04   0.158E+01 0.361E+00 -.258E+04   0.202E-01 0.755E-02 -.476E+00   -.170E-02 -.158E-01 0.155E-01
   -.401E+01 -.632E+01 -.248E+04   0.410E+01 0.675E+01 0.248E+04   -.929E-01 -.409E+00 0.672E+00   0.103E-01 0.104E-02 -.124E-01
   -.125E+02 -.386E+01 -.804E+03   0.125E+02 0.388E+01 0.804E+03   0.506E-01 0.145E-01 -.697E-01   -.632E-02 -.574E-02 0.379E-02
   0.232E+01 0.107E+01 0.890E+03   -.232E+01 -.109E+01 -.890E+03   -.175E-01 0.259E-01 0.112E+00   -.290E-02 -.103E-01 0.260E-01
   0.565E+02 0.241E+02 -.424E+04   -.567E+02 -.243E+02 0.424E+04   0.234E+00 0.234E+00 -.102E+01   -.579E-02 -.933E-02 -.176E-01
   0.188E+00 0.209E+00 0.428E+04   -.149E+00 -.113E+00 -.428E+04   -.251E-02 -.106E-01 0.123E+01   -.457E-01 -.838E-01 0.591E-01
   -.168E+00 0.168E+00 0.576E+04   0.122E+00 -.136E+00 -.575E+04   0.184E-01 -.672E-02 -.632E+01   -.685E-02 -.289E-01 0.358E-01
   -.521E+02 0.165E+01 -.547E+04   0.521E+02 -.210E+01 0.547E+04   -.912E-01 0.318E+00 0.222E+01   -.219E-01 -.247E-02 -.234E-02
   -.108E+01 0.328E+00 0.258E+04   0.108E+01 -.305E+00 -.258E+04   -.196E-01 -.647E-02 -.495E+00   -.889E-03 -.868E-02 0.631E-01
   0.203E+01 -.101E+01 -.249E+04   -.183E+01 0.831E+00 0.249E+04   -.222E+00 0.170E+00 -.285E+00   0.397E-02 -.291E-03 -.242E-01
   -.155E+01 -.191E+01 -.797E+03   0.166E+01 0.191E+01 0.796E+03   -.689E-01 0.172E-01 0.249E-01   -.159E-03 0.340E-02 0.990E-02
   0.221E+01 0.636E+00 0.892E+03   -.217E+01 -.687E+00 -.893E+03   -.912E-02 0.106E-01 0.681E-01   -.382E-02 0.971E-02 0.374E-01
   -.510E+02 -.198E+02 -.416E+04   0.513E+02 0.203E+02 0.417E+04   -.239E+00 -.548E+00 -.122E+01   0.858E-02 -.109E-01 -.191E-01
   0.229E+00 0.976E-02 0.428E+04   -.183E+00 -.621E-01 -.428E+04   -.336E-03 0.105E-01 0.124E+01   -.468E-01 0.527E-01 0.865E-01
   -.778E-01 -.242E+00 0.576E+04   0.122E+00 0.123E+00 -.575E+04   -.840E-02 0.103E-01 -.633E+01   -.914E-02 0.804E-01 0.298E-01
   0.141E+03 0.460E+02 -.572E+04   -.139E+03 -.443E+02 0.572E+04   -.138E+01 -.153E+01 0.539E+01   -.251E-01 -.160E-02 -.135E-01
   -.125E+01 -.169E+00 0.258E+04   0.124E+01 0.153E+00 -.258E+04   0.104E-01 -.107E-01 -.489E+00   -.172E-02 0.245E-01 0.334E-01
   0.174E+02 0.676E+01 -.249E+04   -.177E+02 -.691E+01 0.249E+04   0.349E+00 0.129E+00 0.501E+00   0.191E-03 0.150E-02 -.189E-01
   -.116E+02 0.293E+01 -.804E+03   0.117E+02 -.291E+01 0.804E+03   0.141E-02 0.548E-02 0.125E-02   0.288E-03 0.897E-03 0.411E-02
   0.144E+01 -.656E+00 0.887E+03   -.146E+01 0.664E+00 -.887E+03   0.283E-02 -.342E-01 0.139E+00   -.134E-02 0.184E-02 0.179E-01
   -.742E-01 -.129E+02 -.426E+04   0.340E+00 0.123E+02 0.426E+04   -.266E+00 0.614E+00 -.109E+01   0.132E-01 0.215E-01 -.186E-01
   0.180E+00 -.205E+00 0.428E+04   -.128E+00 0.172E+00 -.428E+04   0.267E-02 -.761E-03 0.120E+01   -.469E-01 0.311E-01 0.134E-01
   0.188E+00 0.132E-01 0.576E+04   -.158E+00 0.625E-02 -.575E+04   0.267E-02 0.675E-02 -.631E+01   -.386E-01 -.506E-01 0.316E-01
   0.101E+03 -.881E+02 -.575E+04   -.100E+03 0.869E+02 0.575E+04   -.101E+01 0.116E+01 0.577E+01   -.241E-01 0.308E-01 -.365E-01
   0.151E+01 0.228E-01 0.258E+04   -.152E+01 -.526E-01 -.258E+04   0.481E-02 -.376E-02 -.498E+00   -.112E-01 -.156E-01 0.442E-01
   0.208E+02 -.662E+01 -.245E+04   -.209E+02 0.684E+01 0.245E+04   0.156E+00 -.184E+00 0.904E+00   -.594E-02 -.924E-02 -.610E-02
   0.827E+01 0.504E+01 -.792E+03   -.831E+01 -.500E+01 0.792E+03   0.461E-01 -.361E-01 0.744E-01   -.288E-03 -.315E-02 0.772E-02
   0.578E+01 0.138E+01 0.895E+03   -.580E+01 -.136E+01 -.895E+03   -.265E-01 -.294E-01 0.294E-01   0.715E-03 -.898E-02 0.367E-01
   -.219E+01 -.834E+02 -.412E+04   0.222E+01 0.838E+02 0.412E+04   -.258E-01 -.386E+00 -.128E+01   0.785E-03 0.154E-01 -.408E-01
   0.601E+00 0.241E+00 0.428E+04   -.582E+00 -.138E+00 -.428E+04   -.143E-01 -.554E-02 0.123E+01   0.548E-02 -.834E-01 0.946E-01
   0.205E+00 0.139E+00 0.576E+04   -.155E+00 -.142E+00 -.575E+04   -.908E-02 0.167E-01 -.637E+01   -.376E-01 -.298E-01 0.418E-01
   0.101E+03 0.211E+02 -.571E+04   -.100E+03 -.211E+02 0.570E+04   -.108E+01 0.991E-01 0.664E+01   0.705E-01 0.360E-01 0.179E-01
   0.159E+01 0.525E+00 0.258E+04   -.157E+01 -.514E+00 -.258E+04   -.259E-03 -.310E-02 -.510E+00   -.112E-01 -.970E-02 0.924E-01
   0.153E+02 0.219E+01 -.245E+04   -.156E+02 -.236E+01 0.245E+04   0.382E+00 0.130E+00 0.772E+00   -.708E-02 0.350E-02 -.303E-01
   0.532E+01 0.571E+01 -.808E+03   -.536E+01 -.571E+01 0.808E+03   0.621E-01 -.118E-02 -.257E-01   -.372E-02 -.970E-03 0.141E-01
   0.526E+01 0.378E+00 0.898E+03   -.529E+01 -.444E+00 -.898E+03   -.404E-01 0.202E-01 0.370E-01   0.564E-03 0.782E-02 0.434E-01
   -.181E+02 0.544E+02 -.435E+04   0.175E+02 -.537E+02 0.435E+04   0.539E+00 -.618E+00 -.101E+01   -.125E-01 -.375E-01 -.378E-01
   0.522E+00 -.285E-01 0.428E+04   -.530E+00 -.251E-01 -.428E+04   0.498E-02 0.922E-02 0.122E+01   0.824E-02 0.540E-01 0.119E+00
   0.179E+00 -.165E+00 0.576E+04   -.148E+00 0.136E+00 -.575E+04   0.175E-02 -.148E-01 -.631E+01   -.361E-01 0.804E-01 0.355E-01
   -.138E+03 0.699E+02 -.575E+04   0.137E+03 -.687E+02 0.574E+04   0.147E+01 -.117E+01 0.492E+01   -.974E-02 -.553E-01 -.160E-01
   0.160E+01 -.551E+00 0.258E+04   -.160E+01 0.529E+00 -.258E+04   0.120E-01 0.227E-01 -.515E+00   -.115E-01 0.249E-01 0.638E-01
   -.469E+01 0.296E+01 -.246E+04   0.499E+01 -.303E+01 0.246E+04   -.310E+00 0.109E+00 0.654E+00   -.512E-03 0.792E-02 -.167E-01
   0.964E+01 -.863E+01 -.791E+03   -.969E+01 0.859E+01 0.791E+03   0.544E-01 0.579E-01 0.828E-01   -.479E-02 -.191E-03 0.416E-02
   0.537E+01 -.100E+01 0.893E+03   -.538E+01 0.994E+00 -.893E+03   -.311E-01 -.208E-01 0.630E-01   -.244E-02 0.326E-02 0.248E-01
   0.865E+01 0.437E+02 -.419E+04   -.893E+01 -.442E+02 0.419E+04   0.198E+00 0.437E+00 -.118E+01   0.343E-02 0.252E-01 -.342E-01
   0.564E+00 -.183E+00 0.428E+04   -.561E+00 0.160E+00 -.428E+04   -.144E-01 -.270E-02 0.120E+01   0.801E-02 0.295E-01 0.475E-01
   0.478E+01 -.172E+02 -.426E+03   -.484E+01 0.179E+02 0.428E+03   0.177E-01 -.641E+00 -.189E+01   -.838E-03 -.811E-03 -.654E-03
   -.348E+02 0.464E+02 -.381E+03   0.381E+02 -.509E+02 0.385E+03   -.332E+01 0.462E+01 -.405E+01   -.123E-02 0.816E-03 -.164E-02
   0.463E+02 -.348E+02 -.384E+03   -.515E+02 0.382E+02 0.387E+03   0.513E+01 -.346E+01 -.355E+01   0.101E-02 -.375E-03 -.197E-02
   -.122E+02 0.239E+01 -.196E+04   0.160E+02 0.950E+00 0.195E+04   -.366E+01 -.347E+01 0.132E+02   -.375E-02 0.184E-02 -.590E-02
 -----------------------------------------------------------------------------------------------
   0.127E+01 0.479E+01 0.611E+01   -.456E-11 0.782E-13 0.409E-11   -.126E+01 -.481E+01 -.729E+01   -.170E-01 0.128E-01 0.120E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.79509      0.79509      6.79509        -0.010488      0.022946      1.644257
      2.31933      2.65215     17.84030         0.014235     -0.010978      0.039679
      0.79509      0.79509      9.97546        -0.014659      0.024297      0.038479
      2.38963      2.38276     14.75061        -0.012440      0.002110     -0.089260
      0.79796      0.78728     13.15630         0.015619      0.029058      0.037945
      2.38528      2.38528     11.56565         0.049977     -0.033325      0.136242
      0.82932      0.75002     16.34121         0.077476      0.000911      0.052945
      2.38528      2.38528      8.38528        -0.006253      0.000372     -1.642174
      0.79509      3.97546      6.79509         0.039480     -0.007563      1.648964
      2.21224      5.36051     17.96769         0.015429      0.138460     -0.038438
      0.79509      3.97546      9.97546         0.017065      0.022473     -0.080361
      2.39719      5.55806     14.76316        -0.019371     -0.018556     -0.058657
      0.78933      3.97447     13.14949        -0.017182      0.007593      0.038139
      2.38528      5.56565     11.56565         0.042949     -0.015435      0.150608
      0.72915      3.95813     16.29915         0.012526     -0.029928      0.052109
      2.38528      5.56565      8.38528        -0.010192     -0.015725     -1.636491
      0.79509      7.15583      6.79509        -0.025385     -0.022595      1.634624
      2.38568      8.63615     17.78540        -0.003080     -0.036054      0.061543
      0.79509      7.15583      9.97546        -0.000927     -0.022672      0.044692
      2.39585      8.71744     14.70498         0.019538      0.038150     -0.049496
      0.79613      7.15010     13.15880        -0.000951      0.035342     -0.010799
      2.38528      8.74602     11.56565         0.052797     -0.060918     -0.169116
      0.82562      7.14800     16.36319         0.009173      0.078713     -0.102876
      2.38528      8.74602      8.38528         0.002771     -0.006021     -1.656228
      3.97546      0.79509      6.79509         0.024178      0.029600      1.633226
      5.39267      2.21043     17.83117        -0.042713     -0.038279     -0.017414
      3.97546      0.79509      9.97546         0.022048      0.009314      0.095121
      5.55672      2.39572     14.76023         0.008307      0.028466     -0.119888
      3.97441      0.78802     13.17100         0.011455      0.033456     -0.037519
      5.56565      2.38528     11.56565        -0.026588     -0.000022      0.075219
      3.92971      0.75140     16.38437         0.042346     -0.030465     -0.031603
      5.56565      2.38528      8.38528        -0.008885      0.001179     -1.671932
      3.97546      3.97546      6.79509        -0.034290     -0.002702      1.644614
      5.56120      5.60521     17.91193        -0.123697     -0.133648     -0.100487
      3.97546      3.97546      9.97546        -0.020926      0.007983     -0.012615
      5.57998      5.56562     14.75427        -0.013859     -0.013693      0.027588
      3.97788      3.97258     13.16828         0.039038      0.017418     -0.048040
      5.56565      5.56565     11.56565         0.027728     -0.030699      0.017215
      3.99405      3.98281     16.37499        -0.014117     -0.028374     -0.042159
      5.56565      5.56565      8.38528        -0.000821      0.010967     -1.652405
      3.97546      7.15583      6.79509         0.026499     -0.028363      1.643602
      5.79376      8.87162     17.85277         0.069541      0.082984      0.013549
      3.97546      7.15583      9.97546         0.004369     -0.001516      0.083889
      5.57052      8.74068     14.77911         0.032652     -0.016139     -0.074908
      3.98008      7.14878     13.16916         0.030637      0.025721     -0.055511
      5.56565      8.74602     11.56565        -0.021276     -0.024727      0.178211
      3.98791      7.13245     16.41342         0.012600      0.008869     -0.033402
      5.56565      8.74602      8.38528         0.007121     -0.002187     -1.635662
      7.15583      0.79509      6.79509        -0.005687     -0.024296      1.650614
      8.96307      2.19934     17.84347        -0.043491     -0.049806     -0.071889
      7.15583      0.79509      9.97546        -0.023861     -0.049158     -0.036285
      8.73873      2.38274     14.72961         0.067233      0.026015     -0.060429
      7.14811      0.79898     13.16336         0.006770      0.003887      0.040650
      8.74602      2.38528     11.56565        -0.049375     -0.018693     -0.012760
      7.15676      0.86181     16.34609        -0.001857     -0.018635     -0.086437
      8.74602      2.38528      8.38528         0.009440      0.014185     -1.677227
      7.15583      3.97546      6.79509         0.003484     -0.016350      1.656913
      8.90123      5.63925     17.79292         0.062916      0.070189      0.085551
      7.15583      3.97546      9.97546         0.000715     -0.001909      0.198662
      8.72858      5.56801     14.73032         0.050730     -0.029314     -0.015993
      7.14625      3.97739     13.17295         0.019555     -0.002297     -0.025744
      8.74602      5.56565     11.56565        -0.069278     -0.037699     -0.054929
      7.14162      3.99803     16.44741        -0.059829      0.006181     -0.017384
      8.74602      5.56565      8.38528         0.004694      0.009658     -1.649280
      7.15583      7.15583      6.79509        -0.003618      0.036979      1.645441
      8.57404      8.88880     17.85847        -0.113484     -0.022835     -0.054606
      7.15583      7.15583      9.97546        -0.002417      0.025876     -0.022315
      8.74450      8.74169     14.75121        -0.004628      0.038098     -0.064460
      7.15391      7.15489     13.16230        -0.006768      0.015195     -0.025404
      8.74602      8.74602     11.56565        -0.037793     -0.027566      0.133201
      7.18713      7.15795     16.37703        -0.078737     -0.070516      0.008027
      8.74602      8.74602      8.38528        -0.003047      0.004122     -1.632551
      2.25013      5.95471     19.64132        -0.044064      0.085952      0.046338
      5.85095      4.81506     20.46629        -0.035880      0.168228     -0.067895
      4.64043      5.98153     20.38523        -0.068882     -0.034853      0.025072
      5.36944      5.49100     19.86018         0.127708     -0.126437      0.160099
 -----------------------------------------------------------------------------------
    total drift:                               -0.006897     -0.006436      0.025987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -906.7366597018 eV

  energy  without entropy=     -906.7883547976  energy(sigma->0) =     -906.75389140
 
 d Force = 0.4175022E-03[ 0.176E-03, 0.659E-03]  d Energy = 0.4379606E-03-0.205E-04
 d Force = 0.3867963E+02[ 0.387E+02, 0.387E+02]  d Ewald  = 0.3867964E+02-0.112E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   1)  ---------------------------------------



 eigenvalue-minimisations  : 46916
 total energy-change (2. order) : 0.7908122E-02  (-0.7609386E-01)
 number of electron    1015.9998893 magnetization 
 augmentation part      306.8063093 magnetization 

  free energy =  -0.906728753791E+03  energy without entropy=  -0.906780629779E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   2)  ---------------------------------------



 eigenvalue-minimisations  : 49348
 total energy-change (2. order) :-0.1330145E-01  (-0.1436970E-01)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8054072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373

  free energy =  -0.906742055240E+03  energy without entropy=  -0.906792162497E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   3)  ---------------------------------------



 eigenvalue-minimisations  : 63928
 total energy-change (2. order) :-0.5449203E-02  (-0.1642091E-02)
 number of electron    1015.9998893 magnetization 
 augmentation part      306.8054338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4420
  0.7770  0.1070

  free energy =  -0.906747504443E+03  energy without entropy=  -0.906805255619E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   4)  ---------------------------------------



 eigenvalue-minimisations  : 62272
 total energy-change (2. order) : 0.5768575E-02  (-0.1069020E-02)
 number of electron    1015.9998894 magnetization 
 augmentation part      306.8066759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  1.0301  1.0301  0.0909

  free energy =  -0.906741735868E+03  energy without entropy=  -0.906793136087E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   5)  ---------------------------------------