 vasp.5.4.1 05Feb16 (build Apr 29 2016 10:46:48) complex

 executed on           IFC91_ompi date 2016.04.30  04:40:53
 running on   20 total cores
 distrk:  each k-point on   20 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   5 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE P 06Sep2000
 POTCAR:    PAW_PBE S 06Sep2000
 POTCAR:    PAW_PBE Zn 06Sep2000
 POTCAR:    PAW_PBE P 06Sep2000
   VRHFIN =P : s2p3
   LEXCH  = PE
   EATOM  =   176.0430 eV,   12.9388 Ry

   TITEL  = PAW_PBE P 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)
   ENMAX  =  255.040; ENMIN  =  191.280 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  342.924
   DEXC   =    0.000
   RMAX   =    1.935    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.931    radius for radial grids
   RDEPT  =    1.794    core radius for aug-charge

   Atomic configuration
    6 entries
     n  l   j            E        occ.
     1  0  0.50     -2084.0982   2.0000
     2  0  0.50      -173.9859   2.0000
     2  1  1.50      -124.4865   6.0000
     3  0  0.50       -13.9692   2.0000
     3  1  0.50        -5.5067   3.0000
     3  2  1.50        -5.4423   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -13.9691527     23  1.900
     0    -11.7794650     23  1.900
     1     -5.5066937     23  1.900
     1     -0.2556953     23  1.900
     2     -5.4423304     23  1.900
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE S 06Sep2000
   VRHFIN =S : s2p4
   LEXCH  = PE
   EATOM  =   276.8230 eV,   20.3459 Ry

   TITEL  = PAW_PBE S 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)
   ENMAX  =  258.689; ENMIN  =  194.016 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  335.092
   DEXC   =    0.000
   RMAX   =    1.942    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.954    radius for radial grids
   RDEPT  =    1.744    core radius for aug-charge

   Atomic configuration
    6 entries
     n  l   j            E        occ.
     1  0  0.50     -2405.8406   2.0000
     2  0  0.50      -211.7007   2.0000
     2  1  1.50      -156.4958   6.0000
     3  0  0.50       -17.2562   2.0000
     3  1  0.50        -7.0085   4.0000
     3  2  1.50        -6.8029   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -17.2561641     23  1.900
     0    -15.8743224     23  1.900
     1     -7.0085400     23  1.900
     1     -2.7779785     23  1.900
     2     -6.8029130     23  1.900
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Zn 06Sep2000
   VRHFIN =Zn: d10 p2
   LEXCH  = PE
   EATOM  =  1748.8345 eV,  128.5357 Ry

   TITEL  = PAW_PBE Zn 06Sep2000
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    2.000    partial core radius
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz
   RCORE  =    2.300    outmost cutoff radius
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)
   ENMAX  =  276.723; ENMIN  =  207.542 eV
   RCLOC  =    1.828    cutoff for local pot
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  575.892
   DEXC   =    0.000
   RMAX   =    2.347    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    2.324    radius for radial grids
   RDEPT  =    1.788    core radius for aug-charge

   Atomic configuration
    9 entries
     n  l   j            E        occ.
     1  0  0.50     -9524.6913   2.0000
     2  0  0.50     -1158.1882   2.0000
     2  1  1.50     -1003.8506   6.0000
     3  0  0.50      -129.2194   2.0000
     3  1  1.50       -83.3890   6.0000
     3  2  2.50       -10.1410  10.0000
     4  0  0.50        -5.9785   2.0000
     4  1  0.50        -4.0817   0.0000
     4  3  2.50        -1.3606   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     2    -10.1410010     23  2.300
     2    -11.5015836     23  2.300
     0     -5.9785163     23  2.300
     0      1.1858015     23  2.300
     1     -2.7211652     23  2.300
     1     13.2444212     23  2.300
  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=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18


 -----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 -----------------------------------------------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE P 06Sep2000                   :
 energy of atom  1       EATOM= -176.0430
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0050 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  3       EATOM=-1748.8345
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)


 POSCAR:  P S Zn
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.379  0.372  0.750-  41 2.01  57 2.02  25 2.10  73 2.11
   2  0.878  0.372  0.750-  42 2.02  58 2.02  26 2.10  74 2.10
   3  0.378  0.872  0.750-  43 2.02  59 2.02  27 2.10  75 2.10
   4  0.878  0.872  0.750-  44 2.02  60 2.02  28 2.10  76 2.10
   5  0.372  0.122  0.250-  45 2.02  69 2.02  37 2.10  77 2.10
   6  0.872  0.122  0.250-  46 2.02  70 2.02  38 2.10  78 2.10
   7  0.372  0.622  0.250-  47 2.02  71 2.02  39 2.10  79 2.10
   8  0.872  0.622  0.250-  48 2.02  72 2.02  40 2.10  80 2.10
   9  0.128  0.378  0.250-  49 2.02  65 2.02  21 2.10  33 2.10
  10  0.628  0.378  0.250-  50 2.02  66 2.02  22 2.10  34 2.10
  11  0.128  0.878  0.250-  51 2.02  67 2.02  23 2.10  35 2.10
  12  0.628  0.878  0.250-  52 2.02  68 2.02  24 2.10  36 2.10
  13  0.122  0.128  0.750-  53 2.02  61 2.02  17 2.10  29 2.10
  14  0.622  0.128  0.750-  54 2.02  62 2.02  18 2.10  30 2.10
  15  0.122  0.628  0.750-  55 2.02  63 2.02  19 2.10  31 2.10
  16  0.622  0.628  0.750-  56 2.02  64 2.02  20 2.10  32 2.10
  17  0.242  0.124  0.641-  13 2.10  97 2.33  93 2.38
  18  0.742  0.124  0.641-  14 2.10  98 2.33  94 2.38
  19  0.242  0.624  0.641-  15 2.10  99 2.33  95 2.38
  20  0.742  0.624  0.641-  16 2.10 100 2.33  96 2.38
  21  0.124  0.258  0.359-   9 2.10  97 2.33  89 2.38
  22  0.624  0.258  0.359-  10 2.10  98 2.33  90 2.38
  23  0.124  0.758  0.359-  11 2.10  99 2.33  91 2.38
  24  0.624  0.758  0.359-  12 2.10 100 2.33  92 2.38
  25  0.374  0.492  0.859-   1 2.10 104 2.33  87 2.38
  26  0.874  0.492  0.859-   2 2.10 103 2.33  88 2.38
  27  0.374  0.992  0.859-   3 2.10 102 2.33  85 2.38
  28  0.874  0.992  0.859-   4 2.10 101 2.33  86 2.38
  29  0.126  0.008  0.859-  13 2.10 101 2.33  85 2.38
  30  0.626  0.008  0.859-  14 2.10 102 2.33  86 2.38
  31  0.126  0.508  0.859-  15 2.10 103 2.33  87 2.38
  32  0.626  0.508  0.859-  16 2.10 104 2.33  88 2.38
  33  0.008  0.374  0.141-   9 2.10 103 2.33  81 2.38
  34  0.508  0.374  0.141-  10 2.10 104 2.33  82 2.38
  35  0.008  0.874  0.141-  11 2.10 101 2.33  83 2.38
  36  0.508  0.874  0.141-  12 2.10 102 2.33  84 2.38
  37  0.492  0.126  0.141-   5 2.10 102 2.33  82 2.38
  38  0.992  0.126  0.141-   6 2.10 101 2.33  81 2.38
  39  0.492  0.626  0.141-   7 2.10 104 2.33  84 2.38
  40  0.992  0.626  0.141-   8 2.10 103 2.33  83 2.38
  41  0.485  0.383  0.623-   1 2.01  90 2.29
  42  0.985  0.383  0.623-   2 2.02  89 2.29
  43  0.485  0.883  0.623-   3 2.02  92 2.29
  44  0.985  0.883  0.623-   4 2.02  91 2.29
  45  0.383  0.015  0.377-   5 2.02  93 2.29
  46  0.883  0.015  0.377-   6 2.02  94 2.29
  47  0.383  0.515  0.377-   7 2.02  95 2.29
  48  0.883  0.515  0.377-   8 2.02  96 2.29
  49  0.117  0.485  0.377-   9 2.02  95 2.29
  50  0.617  0.485  0.377-  10 2.02  96 2.29
  51  0.117  0.985  0.377-  11 2.02  93 2.29
  52  0.617  0.985  0.377-  12 2.02  94 2.29
  53  0.015  0.117  0.623-  13 2.02  89 2.29
  54  0.515  0.117  0.623-  14 2.02  90 2.29
  55  0.015  0.617  0.623-  15 2.02  91 2.29
  56  0.515  0.617  0.623-  16 2.02  92 2.29
  57  0.367  0.265  0.877-   1 2.02  82 2.29
  58  0.867  0.265  0.877-   2 2.02  81 2.29
  59  0.367  0.765  0.877-   3 2.02  84 2.29
  60  0.867  0.765  0.877-   4 2.02  83 2.29
  61  0.133  0.235  0.877-  13 2.02  81 2.29
  62  0.633  0.235  0.877-  14 2.02  82 2.29
  63  0.133  0.735  0.877-  15 2.02  83 2.29
  64  0.633  0.735  0.877-  16 2.02  84 2.29
  65  0.235  0.367  0.123-   9 2.02  87 2.29
  66  0.735  0.367  0.123-  10 2.02  88 2.29
  67  0.235  0.867  0.123-  11 2.02  85 2.29
  68  0.735  0.867  0.123-  12 2.02  86 2.29
  69  0.265  0.133  0.123-   5 2.02  85 2.29
  70  0.765  0.133  0.123-   6 2.02  86 2.29
  71  0.265  0.633  0.123-   7 2.02  87 2.29
  72  0.765  0.633  0.123-   8 2.02  88 2.29
  73  0.258  0.376  0.641-   1 2.11  97 2.33  95 2.38
  74  0.758  0.376  0.641-   2 2.10  98 2.33  96 2.38
  75  0.258  0.876  0.641-   3 2.10  99 2.33  93 2.38
  76  0.758  0.876  0.641-   4 2.10 100 2.33  94 2.38
  77  0.376  0.242  0.359-   5 2.10  97 2.33  90 2.38
  78  0.876  0.242  0.359-   6 2.10  98 2.33  89 2.38
  79  0.376  0.742  0.359-   7 2.10  99 2.33  92 2.38
  80  0.876  0.742  0.359-   8 2.10 100 2.33  91 2.38
  81  0.000  0.250  0.985-  58 2.29  61 2.29  33 2.38  38 2.38
  82  0.500  0.250  0.985-  57 2.29  62 2.29  34 2.38  37 2.38
  83  0.000  0.750  0.985-  60 2.29  63 2.29  35 2.38  40 2.38
  84  0.500  0.750  0.985-  59 2.29  64 2.29  36 2.38  39 2.38
  85  0.250  0.000  0.015-  67 2.29  69 2.29  27 2.38  29 2.38
  86  0.750  0.000  0.015-  68 2.29  70 2.29  28 2.38  30 2.38
  87  0.250  0.500  0.015-  65 2.29  71 2.29  25 2.38  31 2.38
  88  0.750  0.500  0.015-  66 2.29  72 2.29  26 2.38  32 2.38
  89  0.000  0.250  0.515-  42 2.29  53 2.29  21 2.38  78 2.38
  90  0.500  0.250  0.515-  41 2.29  54 2.29  22 2.38  77 2.38
  91  0.000  0.750  0.515-  44 2.29  55 2.29  23 2.38  80 2.38
  92  0.500  0.750  0.515-  43 2.29  56 2.29  24 2.38  79 2.38
  93  0.250  0.000  0.485-  45 2.29  51 2.29  17 2.38  75 2.38
  94  0.750  0.000  0.485-  46 2.29  52 2.29  18 2.38  76 2.38
  95  0.250  0.500  0.485-  47 2.29  49 2.29  19 2.38  73 2.38
  96  0.750  0.500  0.485-  48 2.29  50 2.29  20 2.38  74 2.38
  97  0.250  0.250  0.500-  17 2.33  21 2.33  73 2.33  77 2.33
  98  0.750  0.250  0.500-  18 2.33  22 2.33  74 2.33  78 2.33
  99  0.250  0.750  0.500-  19 2.33  23 2.33  75 2.33  79 2.33
 100  0.750  0.750  0.500-  20 2.33  24 2.33  76 2.33  80 2.33
 101  0.000  0.000  0.000-  28 2.33  29 2.33  35 2.33  38 2.33
 102  0.500  0.000  0.000-  27 2.33  30 2.33  36 2.33  37 2.33
 103  0.000  0.500  0.000-  26 2.33  31 2.33  33 2.33  40 2.33
 104  0.500  0.500  0.000-  25 2.33  32 2.33  34 2.33  39 2.33

  LATTYP: Found a simple tetragonal cell.
 ALAT       =    15.4287990400
 C/A-ratio  =     0.5861171344

  Lattice vectors:

 A1 = (  15.4287990400,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  15.4287990400,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.0430834800)


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 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: Automatic mesh

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000

 Subroutine IBZKPT returns following result:
 ===========================================

 Found      2 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.055291      1.000000



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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    452
   number of dos      NEDOS =    301   number of ions     NIONS =    104
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 516096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  60618
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   56
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  112
   support grid    NGXF=   384 NGYF=  384 NGZF=  224
   ions per type =              16  64  24
 NGX,Y,Z   is equivalent  to a cutoff of  10.34, 10.34, 10.29 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.69, 20.69, 20.59 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    95 NGY =   95 NGZ =   56
 SYSTEM =  unknown system
 POSCAR =   P S Zn

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  359.7 eV  26.44 Ry    5.14 a.u.  23.86 23.86 13.99*2*pi/ulx,y,z
   ENINI  =  359.7     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  5; NELMDL= -5     # of ELM steps
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    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=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.544E-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 =  30.97 32.07 65.39
  Ionic Valenz
   ZVAL   =   5.00  6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00  1.00
   NELECT =     752.0000    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 =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.55E-11  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.70       139.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.152977  2.178810 18.086975  1.329355
  Thomas-Fermi vector in A             =   2.289624

 Write flags
   LWAVE  =      F    write 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)


 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     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    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

 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           76
 reciprocal 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)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      359.74
  volume of cell :     2152.69
      direct lattice vectors                 reciprocal lattice vectors
    15.428799040  0.000000000  0.000000000     0.064813859  0.000000000  0.000000000
     0.000000000 15.428799040  0.000000000     0.000000000  0.064813859  0.000000000
     0.000000000  0.000000000  9.043083480     0.000000000  0.000000000  0.110581750

  length of vectors
    15.428799040 15.428799040  9.043083480     0.064813859  0.064813859  0.110581750



 k-points in units of 2pi/SCALE and weight: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.05529088       0.500

 k-points in reciprocal lattice and weights: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.00000000  0.50000000       0.500

 position of ions in fractional coordinates (direct lattice)
   0.37912578  0.37152236  0.75000000
   0.87847764  0.37152236  0.75000000
   0.37847764  0.87152236  0.75000000
   0.87847764  0.87152236  0.75000000
   0.37152236  0.12152236  0.25000000
   0.87152236  0.12152236  0.25000000
   0.37152236  0.62152236  0.25000000
   0.87152236  0.62152236  0.25000000
   0.12847764  0.37847764  0.25000000
   0.62847764  0.37847764  0.25000000
   0.12847764  0.87847764  0.25000000
   0.62847764  0.87847764  0.25000000
   0.12152236  0.12847764  0.75000000
   0.62152236  0.12847764  0.75000000
   0.12152236  0.62847764  0.75000000
   0.62152236  0.62847764  0.75000000
   0.24150179  0.12402830  0.64059019
   0.74150179  0.12402830  0.64059019
   0.24150179  0.62402830  0.64059019
   0.74150179  0.62402830  0.64059019
   0.12402830  0.25849821  0.35940981
   0.62402830  0.25849821  0.35940981
   0.12402830  0.75849821  0.35940981
   0.62402830  0.75849821  0.35940981
   0.37402830  0.49150179  0.85940981
   0.87402830  0.49150179  0.85940981
   0.37402830  0.99150179  0.85940981
   0.87402830  0.99150179  0.85940981
   0.12597170  0.00849821  0.85940981
   0.62597170  0.00849821  0.85940981
   0.12597170  0.50849821  0.85940981
   0.62597170  0.50849821  0.85940981
   0.00849821  0.37402830  0.14059019
   0.50849821  0.37402830  0.14059019
   0.00849821  0.87402830  0.14059019
   0.50849821  0.87402830  0.14059019
   0.49150179  0.12597170  0.14059019
   0.99150179  0.12597170  0.14059019
   0.49150179  0.62597170  0.14059019
   0.99150179  0.62597170  0.14059019
   0.48532882  0.38339447  0.62314772
   0.98532882  0.38339447  0.62314772
   0.48532882  0.88339447  0.62314772
   0.98532882  0.88339447  0.62314772
   0.38339447  0.01467118  0.37685228
   0.88339447  0.01467118  0.37685228
   0.38339447  0.51467118  0.37685228
   0.88339447  0.51467118  0.37685228
   0.11660553  0.48532882  0.37685228
   0.61660553  0.48532882  0.37685228
   0.11660553  0.98532882  0.37685228
   0.61660553  0.98532882  0.37685228
   0.01467118  0.11660553  0.62314772
   0.51467118  0.11660553  0.62314772
   0.01467118  0.61660553  0.62314772
   0.51467118  0.61660553  0.62314772
   0.36660553  0.26467118  0.87685228
   0.86660553  0.26467118  0.87685228
   0.36660553  0.76467118  0.87685228
   0.86660553  0.76467118  0.87685228
   0.13339447  0.23532882  0.87685228
   0.63339447  0.23532882  0.87685228
   0.13339447  0.73532882  0.87685228
   0.63339447  0.73532882  0.87685228
   0.23532882  0.36660553  0.12314772
   0.73532882  0.36660553  0.12314772
   0.23532882  0.86660553  0.12314772
   0.73532882  0.86660553  0.12314772
   0.26467118  0.13339447  0.12314772
   0.76467118  0.13339447  0.12314772
   0.26467118  0.63339447  0.12314772
   0.76467118  0.63339447  0.12314772
   0.25849821  0.37597170  0.64059019
   0.75849821  0.37597170  0.64059019
   0.25849821  0.87597170  0.64059019
   0.75849821  0.87597170  0.64059019
   0.37597170  0.24150179  0.35940981
   0.87597170  0.24150179  0.35940981
   0.37597170  0.74150179  0.35940981
   0.87597170  0.74150179  0.35940981
   0.00000000  0.25000000  0.98510933
   0.50000000  0.25000000  0.98510933
   0.00000000  0.75000000  0.98510933
   0.50000000  0.75000000  0.98510933
   0.25000000  0.00000000  0.01489067
   0.75000000  0.00000000  0.01489067
   0.25000000  0.50000000  0.01489067
   0.75000000  0.50000000  0.01489067
   0.00000000  0.25000000  0.51489067
   0.50000000  0.25000000  0.51489067
   0.00000000  0.75000000  0.51489067
   0.50000000  0.75000000  0.51489067
   0.25000000  0.00000000  0.48510933
   0.75000000  0.00000000  0.48510933
   0.25000000  0.50000000  0.48510933
   0.75000000  0.50000000  0.48510933
   0.25000000  0.25000000  0.50000000
   0.75000000  0.25000000  0.50000000
   0.25000000  0.75000000  0.50000000
   0.75000000  0.75000000  0.50000000
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
   0.50000000  0.50000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   5.84945545  5.73214383  6.78231261
  13.55385497  5.73214383  6.78231261
   5.83945545 13.44654335  6.78231261
  13.55385497 13.44654335  6.78231261
   5.73214383  1.87494407  2.26077087
  13.44654335  1.87494407  2.26077087
   5.73214383  9.58934359  2.26077087
  13.44654335  9.58934359  2.26077087
   1.98225569  5.83945545  2.26077087
   9.69665521  5.83945545  2.26077087
   1.98225569 13.55385497  2.26077087
   9.69665521 13.55385497  2.26077087
   1.87494407  1.98225569  6.78231261
   9.58934359  1.98225569  6.78231261
   1.87494407  9.69665521  6.78231261
   9.58934359  9.69665521  6.78231261
   3.72608259  1.91360764  5.79291056
  11.44048211  1.91360764  5.79291056
   3.72608259  9.62800716  5.79291056
  11.44048211  9.62800716  5.79291056
   1.91360764  3.98831693  3.25017292
   9.62800716  3.98831693  3.25017292
   1.91360764 11.70271645  3.25017292
   9.62800716 11.70271645  3.25017292
   5.77080740  7.58328235  7.77171466
  13.48520692  7.58328235  7.77171466
   5.77080740 15.29768187  7.77171466
  13.48520692 15.29768187  7.77171466
   1.94359212  0.13111717  7.77171466
   9.65799164  0.13111717  7.77171466
   1.94359212  7.84551669  7.77171466
   9.65799164  7.84551669  7.77171466
   0.13111717  5.77080740  1.27136882
   7.84551669  5.77080740  1.27136882
   0.13111717 13.48520692  1.27136882
   7.84551669 13.48520692  1.27136882
   7.58328235  1.94359212  1.27136882
  15.29768187  1.94359212  1.27136882
   7.58328235  9.65799164  1.27136882
  15.29768187  9.65799164  1.27136882
   7.48804083  5.91531615  5.63517685
  15.20244035  5.91531615  5.63517685
   7.48804083 13.62971567  5.63517685
  15.20244035 13.62971567  5.63517685
   5.91531615  0.22635869  3.40790663
  13.62971567  0.22635869  3.40790663
   5.91531615  7.94075821  3.40790663
  13.62971567  7.94075821  3.40790663
   1.79908337  7.48804083  3.40790663
   9.51348289  7.48804083  3.40790663
   1.79908337 15.20244035  3.40790663
   9.51348289 15.20244035  3.40790663
   0.22635869  1.79908337  5.63517685
   7.94075821  1.79908337  5.63517685
   0.22635869  9.51348289  5.63517685
   7.94075821  9.51348289  5.63517685
   5.65628313  4.08355845  7.92944837
  13.37068265  4.08355845  7.92944837
   5.65628313 11.79795797  7.92944837
  13.37068265 11.79795797  7.92944837
   2.05811639  3.63084107  7.92944837
   9.77251591  3.63084107  7.92944837
   2.05811639 11.34524059  7.92944837
   9.77251591 11.34524059  7.92944837
   3.63084107  5.65628313  1.11363511
  11.34524059  5.65628313  1.11363511
   3.63084107 13.37068265  1.11363511
  11.34524059 13.37068265  1.11363511
   4.08355845  2.05811639  1.11363511
  11.79795797  2.05811639  1.11363511
   4.08355845  9.77251591  1.11363511
  11.79795797  9.77251591  1.11363511
   3.98831693  5.80079188  5.79291056
  11.70271645  5.80079188  5.79291056
   3.98831693 13.51519140  5.79291056
  11.70271645 13.51519140  5.79291056
   5.80079188  3.72608259  3.25017292
  13.51519140  3.72608259  3.25017292
   5.80079188 11.44048211  3.25017292
  13.51519140 11.44048211  3.25017292
   0.00000000  3.85719976  8.90842591
   7.71439952  3.85719976  8.90842591
   0.00000000 11.57159928  8.90842591
   7.71439952 11.57159928  8.90842591
   3.85719976  0.00000000  0.13465757
  11.57159928  0.00000000  0.13465757
   3.85719976  7.71439952  0.13465757
  11.57159928  7.71439952  0.13465757
   0.00000000  3.85719976  4.65619931
   7.71439952  3.85719976  4.65619931
   0.00000000 11.57159928  4.65619931
   7.71439952 11.57159928  4.65619931
   3.85719976  0.00000000  4.38688417
  11.57159928  0.00000000  4.38688417
   3.85719976  7.71439952  4.38688417
  11.57159928  7.71439952  4.38688417
   3.85719976  3.85719976  4.52154174
  11.57159928  3.85719976  4.52154174
   3.85719976 11.57159928  4.52154174
  11.57159928 11.57159928  4.52154174
   0.00000000  0.00000000  0.00000000
   7.71439952  0.00000000  0.00000000
   0.00000000  7.71439952  0.00000000
   7.71439952  7.71439952  0.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   33375
 k-point  2 :   0.0000 0.0000 0.5000  plane waves:   33380

 maximum and minimum number of plane-waves per node :      6731     6636

 maximum number of plane-waves:     33380
 maximum index in each direction:
   IXMAX=   23   IYMAX=   23   IZMAX=   13
   IXMIN=  -23   IYMIN=  -23   IZMIN=  -14

 NGX is ok and might be reduce to  94
 NGY is ok and might be reduce to  94
 NGZ is ok and might be reduce to  56

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


 total amount of memory used by VASP on root node   125242. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      17018. kBytes
   fftplans  :      34482. kBytes
   grid      :      18278. kBytes
   one-center:        326. kBytes
   wavefun   :      25138. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 47   NGY = 47   NGZ = 27
  (NGX  =192   NGY  =192   NGZ  =112)
  gives a total of  59643 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     752.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4431 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.137
 Maximum number of real-space cells 2x 2x 4
 Maximum number of reciprocal cells 3x 3x 2

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0049


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


    POTLOK:  cpu time    0.1920: real time    0.1930
    SETDIJ:  cpu time    0.1800: real time    0.1799
     EDDAV:  cpu time   19.1461: real time   19.1422
       DOS:  cpu time    0.0010: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time   19.5220: real time   19.5251

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5689322E+04  (-0.2568431E+05)
 number of electron     752.0000000 magnetization
 augmentation part      752.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21549.13378734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2253.60028763
  PAW double counting   =     51045.08469269   -54957.45912657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      4008.37941220
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5689.32151960 eV

  energy without entropy =     5689.32151960  energy(sigma->0) =     5689.32151960


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




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


     EDDAV:  cpu time   20.0440: real time   20.0387
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time   20.0510: real time   20.0477

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.5184702E+04  (-0.4944435E+04)
 number of electron     752.0000000 magnetization
 augmentation part      752.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21549.13378734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2253.60028763
  PAW double counting   =     51045.08469269   -54957.45912657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1176.32293593
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       504.61917146 eV

  energy without entropy =      504.61917146  energy(sigma->0) =      504.61917146


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




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


     EDDAV:  cpu time   20.6769: real time   20.6802
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time   20.6809: real time   20.6861

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.9201085E+03  (-0.8943539E+03)
 number of electron     752.0000000 magnetization
 augmentation part      752.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21549.13378734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2253.60028763
  PAW double counting   =     51045.08469269   -54957.45912657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2096.43144172
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -415.48933433 eV

  energy without entropy =     -415.48933433  energy(sigma->0) =     -415.48933433


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




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


     EDDAV:  cpu time   21.8397: real time   21.8473
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time   21.8507: real time   21.8603

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.6043858E+02  (-0.5937136E+02)
 number of electron     752.0000000 magnetization
 augmentation part      752.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21549.13378734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2253.60028763
  PAW double counting   =     51045.08469269   -54957.45912657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2156.87002575
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.92791836 eV

  energy without entropy =     -475.92791836  energy(sigma->0) =     -475.92791836


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




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


     EDDAV:  cpu time   22.5576: real time   22.5639
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.6109: real time    0.6103
    MIXING:  cpu time    0.0070: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   23.1775: real time   23.1845

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.2513277E+01  (-0.2496894E+01)
 number of electron     751.9999972 magnetization
 augmentation part      128.1726813 magnetization

 Broyden mixing:
  rms(total) = 0.73544E+01    rms(broyden)= 0.73542E+01
  rms(prec ) = 0.74861E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21549.13378734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2253.60028763
  PAW double counting   =     51045.08469269   -54957.45912657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2159.38330295
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -478.44119555 eV

  energy without entropy =     -478.44119555  energy(sigma->0) =     -478.44119555


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




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


    POTLOK:  cpu time    0.1900: real time    0.1902
    SETDIJ:  cpu time    0.1820: real time    0.1817
     EDDAV:  cpu time   26.2310: real time   26.2360
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6099: real time    0.6105
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   27.2219: real time   27.2308

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.1820924E+02  (-0.3663718E+01)
 number of electron     751.9999971 magnetization
 augmentation part      131.3655896 magnetization

 Broyden mixing:
  rms(total) = 0.50497E+01    rms(broyden)= 0.50496E+01
  rms(prec ) = 0.50871E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5329
  2.5329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21343.74667719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2256.38508700
  PAW double counting   =     62963.66166638   -66801.15817545
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2424.22389862
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -460.23195690 eV

  energy without entropy =     -460.23195690  energy(sigma->0) =     -460.23195690


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




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


    POTLOK:  cpu time    0.1900: real time    0.1900
    SETDIJ:  cpu time    0.1810: real time    0.1812
     EDDAV:  cpu time   21.4617: real time   21.4667
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.5959: real time    0.5963
    MIXING:  cpu time    0.0080: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   22.4406: real time   22.4475

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1495163E+01  (-0.6639064E+01)
 number of electron     751.9999972 magnetization
 augmentation part      132.0559261 magnetization

 Broyden mixing:
  rms(total) = 0.99555E+00    rms(broyden)= 0.99547E+00
  rms(prec ) = 0.10927E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6739
  0.9706  2.3773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21412.07428689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2273.55088598
  PAW double counting   =     88483.90645770   -92427.92953852
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2268.03067887
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -461.72711962 eV

  energy without entropy =     -461.72711962  energy(sigma->0) =     -461.72711962


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




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


    POTLOK:  cpu time    0.1930: real time    0.1935
    SETDIJ:  cpu time    0.1820: real time    0.1818
     EDDAV:  cpu time   24.2983: real time   24.3041
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6169: real time    0.6171
    MIXING:  cpu time    0.0070: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   25.3002: real time   25.3084

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.1705936E+01  (-0.7416165E+00)
 number of electron     751.9999972 magnetization
 augmentation part      131.5098760 magnetization

 Broyden mixing:
  rms(total) = 0.56045E+00    rms(broyden)= 0.56044E+00
  rms(prec ) = 0.58206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4553
  2.3972  0.9843  0.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21386.86098739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2268.90475685
  PAW double counting   =     89036.24233875   -92977.90146625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2289.25586661
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -460.02118366 eV

  energy without entropy =     -460.02118366  energy(sigma->0) =     -460.02118366


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




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


    POTLOK:  cpu time    0.1900: real time    0.1902
    SETDIJ:  cpu time    0.1820: real time    0.1815
     EDDAV:  cpu time   24.7712: real time   24.7776
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6099: real time    0.6098
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   25.7631: real time   25.7716

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1383607E+00  (-0.1401792E+00)
 number of electron     751.9999972 magnetization
 augmentation part      131.4635387 magnetization

 Broyden mixing:
  rms(total) = 0.33335E+00    rms(broyden)= 0.33335E+00
  rms(prec ) = 0.33736E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  2.3523  1.1050  1.2228  1.2228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21360.47747951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2267.16929933
  PAW double counting   =     89726.12113373   -93656.53627947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2325.00953802
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.88282296 eV

  energy without entropy =     -459.88282296  energy(sigma->0) =     -459.88282296


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




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


    POTLOK:  cpu time    0.1900: real time    0.1906
    SETDIJ:  cpu time    0.1810: real time    0.1814
     EDDAV:  cpu time   24.6473: real time   24.6531
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.5979: real time    0.5980
    MIXING:  cpu time    0.0080: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   25.6271: real time   25.6357

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1412904E-02  (-0.1916213E-01)
 number of electron     751.9999972 magnetization
 augmentation part      131.4332683 magnetization

 Broyden mixing:
  rms(total) = 0.15045E+00    rms(broyden)= 0.15044E+00
  rms(prec ) = 0.15355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4106
  2.1704  1.4798  1.4798  1.0340  0.8891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21362.27597241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2267.01037501
  PAW double counting   =     89457.88050938   -93388.06945629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2323.27690672
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.88141005 eV

  energy without entropy =     -459.88141005  energy(sigma->0) =     -459.88141005


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




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


    POTLOK:  cpu time    0.1890: real time    0.1902
    SETDIJ:  cpu time    0.1820: real time    0.1814
     EDDAV:  cpu time   24.4583: real time   24.4640
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6109: real time    0.6127
    MIXING:  cpu time    0.0080: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   25.4511: real time   25.4611

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.6680344E-02  (-0.5367117E-02)
 number of electron     751.9999972 magnetization
 augmentation part      131.4478852 magnetization

 Broyden mixing:
  rms(total) = 0.52939E-01    rms(broyden)= 0.52937E-01
  rms(prec ) = 0.54445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4456
  2.3056  2.3056  1.1111  1.1111  0.9839  0.8561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21358.88253984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.70258549
  PAW double counting   =     89275.58949202   -93203.08854903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2329.04575933
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87472971 eV

  energy without entropy =     -459.87472971  energy(sigma->0) =     -459.87472971


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




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


    POTLOK:  cpu time    0.1890: real time    0.1903
    SETDIJ:  cpu time    0.1800: real time    0.1802
     EDDAV:  cpu time   22.0496: real time   22.0557
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6159: real time    0.6166
    MIXING:  cpu time    0.0070: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   23.0455: real time   23.0554

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1668392E-02  (-0.3204470E-02)
 number of electron     751.9999972 magnetization
 augmentation part      131.4771478 magnetization

 Broyden mixing:
  rms(total) = 0.35299E-01    rms(broyden)= 0.35297E-01
  rms(prec ) = 0.36058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  2.2754  2.2754  1.4406  1.4406  0.9640  0.9640  0.7568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21357.02991004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.52251042
  PAW double counting   =     89195.02791617   -93121.22554476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2332.02141087
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87639810 eV

  energy without entropy =     -459.87639810  energy(sigma->0) =     -459.87639810


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




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


    POTLOK:  cpu time    0.1900: real time    0.1900
    SETDIJ:  cpu time    0.1810: real time    0.1813
     EDDAV:  cpu time   25.0502: real time   25.0594
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6039: real time    0.6038
    MIXING:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   26.0360: real time   26.0474

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1945188E-03  (-0.4548566E-03)
 number of electron     751.9999972 magnetization
 augmentation part      131.4504518 magnetization

 Broyden mixing:
  rms(total) = 0.18641E-01    rms(broyden)= 0.18640E-01
  rms(prec ) = 0.19349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4814
  2.4126  2.4126  2.1998  1.1639  1.1639  0.8244  0.8370  0.8370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.54813561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.65597752
  PAW double counting   =     89186.25032384   -93113.89155140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.19285892
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87620358 eV

  energy without entropy =     -459.87620358  energy(sigma->0) =     -459.87620358


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




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


    POTLOK:  cpu time    0.1890: real time    0.1899
    SETDIJ:  cpu time    0.1810: real time    0.1811
     EDDAV:  cpu time   24.3503: real time   24.3598
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6159: real time    0.6161
    MIXING:  cpu time    0.0080: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   25.3471: real time   25.3600

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.7634087E-04  (-0.1597095E-03)
 number of electron     751.9999972 magnetization
 augmentation part      131.4499364 magnetization

 Broyden mixing:
  rms(total) = 0.10632E-01    rms(broyden)= 0.10632E-01
  rms(prec ) = 0.10835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4069
  2.3148  2.2258  2.2258  1.2141  1.2141  0.9798  0.9798  0.7541  0.7541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.84738832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.74250301
  PAW double counting   =     89231.32325101   -93159.11439369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2327.83014023
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87612724 eV

  energy without entropy =     -459.87612724  energy(sigma->0) =     -459.87612724


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




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


    POTLOK:  cpu time    0.1890: real time    0.1905
    SETDIJ:  cpu time    0.1810: real time    0.1812
     EDDAV:  cpu time   24.2533: real time   24.2635
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6049: real time    0.6053
    MIXING:  cpu time    0.0080: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   25.2402: real time   25.2523

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3210953E-06  (-0.3885745E-04)
 number of electron     751.9999972 magnetization
 augmentation part      131.4527401 magnetization

 Broyden mixing:
  rms(total) = 0.66000E-02    rms(broyden)= 0.65998E-02
  rms(prec ) = 0.66930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  2.3308  2.0635  2.0635  1.2575  1.2575  1.0910  1.0910  0.7794  0.7794  0.5706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.31725459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72098279
  PAW double counting   =     89243.33427125   -93170.82635920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.63780815
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87612692 eV

  energy without entropy =     -459.87612692  energy(sigma->0) =     -459.87612692


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




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


    POTLOK:  cpu time    0.1890: real time    0.1898
    SETDIJ:  cpu time    0.1800: real time    0.1803
     EDDAV:  cpu time   23.7674: real time   23.7767
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.6169: real time    0.6176
    MIXING:  cpu time    0.0070: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   24.7652: real time   24.7776

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.7510462E-05  (-0.1127253E-04)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536258 magnetization

 Broyden mixing:
  rms(total) = 0.34783E-02    rms(broyden)= 0.34780E-02
  rms(prec ) = 0.35344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3578
  2.5259  2.1384  1.5639  1.5639  1.5140  1.1513  1.1513  0.8553  0.8553  0.9145
  0.7016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.25814862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.71541116
  PAW double counting   =     89243.15308481   -93170.61472015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.72180261
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87613443 eV

  energy without entropy =     -459.87613443  energy(sigma->0) =     -459.87613443


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




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


    POTLOK:  cpu time    0.1890: real time    0.1897
    SETDIJ:  cpu time    0.1800: real time    0.1815
     EDDAV:  cpu time   24.4593: real time   24.4684
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.6029: real time    0.6034
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   25.4431: real time   25.4564

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.4753543E-05  (-0.1892978E-05)
 number of electron     751.9999972 magnetization
 augmentation part      131.4541063 magnetization

 Broyden mixing:
  rms(total) = 0.11341E-02    rms(broyden)= 0.11334E-02
  rms(prec ) = 0.11655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3893
  2.4324  2.2932  1.8767  1.8767  1.4202  1.4202  1.0048  1.0048  0.9744  0.8341
  0.8341  0.7003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.27770264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.71733887
  PAW double counting   =     89243.29723971   -93170.77672264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.68633346
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87613919 eV

  energy without entropy =     -459.87613919  energy(sigma->0) =     -459.87613919


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




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


    POTLOK:  cpu time    0.1890: real time    0.1899
    SETDIJ:  cpu time    0.1810: real time    0.1806
     EDDAV:  cpu time   24.2233: real time   24.2329
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6099: real time    0.6109
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   25.2162: real time   25.2279

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1663167E-05  (-0.2814693E-06)
 number of electron     751.9999972 magnetization
 augmentation part      131.4539677 magnetization

 Broyden mixing:
  rms(total) = 0.53426E-03    rms(broyden)= 0.53272E-03
  rms(prec ) = 0.54432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3436
  2.5095  2.2340  1.9727  1.9727  1.3902  1.3902  1.0341  1.0341  0.9058  0.8205
  0.8205  0.6912  0.6912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.31437949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.71962804
  PAW double counting   =     89243.07548162   -93170.58839639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.61851560
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614085 eV

  energy without entropy =     -459.87614085  energy(sigma->0) =     -459.87614085


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




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


    POTLOK:  cpu time    0.1880: real time    0.1895
    SETDIJ:  cpu time    0.1800: real time    0.1804
     EDDAV:  cpu time   21.4877: real time   21.4982
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6129: real time    0.6129
    MIXING:  cpu time    0.0090: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   22.4816: real time   22.4951

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.3261666E-06  (-0.1821074E-06)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536770 magnetization

 Broyden mixing:
  rms(total) = 0.38414E-03    rms(broyden)= 0.38200E-03
  rms(prec ) = 0.38839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3615
  2.5698  2.2174  2.0320  2.0320  1.4497  1.4497  1.1134  1.1134  1.1037  0.8623
  0.8623  0.7777  0.7777  0.6995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.32793933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72055701
  PAW double counting   =     89243.03036980   -93170.55282887
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.59634076
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614117 eV

  energy without entropy =     -459.87614117  energy(sigma->0) =     -459.87614117


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




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


    POTLOK:  cpu time    0.1910: real time    0.1911
    SETDIJ:  cpu time    0.1810: real time    0.1809
     EDDAV:  cpu time   22.6666: real time   22.6770
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6059: real time    0.6069
    MIXING:  cpu time    0.0080: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   23.6564: real time   23.6683

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.5601760E-07  (-0.1900224E-07)
 number of electron     751.9999972 magnetization
 augmentation part      131.4537466 magnetization

 Broyden mixing:
  rms(total) = 0.17927E-03    rms(broyden)= 0.17467E-03
  rms(prec ) = 0.18028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4077
  2.5515  2.5515  2.2896  2.2896  1.5775  1.5775  1.2015  1.2015  0.9829  0.9829
  0.9260  0.8221  0.8221  0.7121  0.6274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.32706915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72081878
  PAW double counting   =     89242.61470094   -93170.13543604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.59919674
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614123 eV

  energy without entropy =     -459.87614123  energy(sigma->0) =     -459.87614123


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




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


    POTLOK:  cpu time    0.1880: real time    0.1900
    SETDIJ:  cpu time    0.1810: real time    0.1810
     EDDAV:  cpu time   21.6427: real time   21.6529
       DOS:  cpu time    0.0000: real time    0.0004
    CHARGE:  cpu time    0.6019: real time    0.6018
    MIXING:  cpu time    0.0090: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   22.6266: real time   22.6395

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1526496E-07  (-0.1316731E-07)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536901 magnetization

 Broyden mixing:
  rms(total) = 0.95541E-04    rms(broyden)= 0.86593E-04
  rms(prec ) = 0.88549E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3912
  2.8147  2.5742  2.1930  2.1930  1.5309  1.5309  1.2448  1.2448  1.0839  1.0839
  0.8829  0.8829  0.8301  0.8301  0.7149  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.33676853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72114334
  PAW double counting   =     89242.08450451   -93169.61036942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.58469213
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614125 eV

  energy without entropy =     -459.87614125  energy(sigma->0) =     -459.87614125


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




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


    POTLOK:  cpu time    0.1900: real time    0.1897
    SETDIJ:  cpu time    0.1790: real time    0.1807
     EDDAV:  cpu time   17.8633: real time   17.8717
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6059: real time    0.6074
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   18.8521: real time   18.8637

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6618939E-07  (-0.7421808E-08)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536008 magnetization

 Broyden mixing:
  rms(total) = 0.91113E-04    rms(broyden)= 0.81682E-04
  rms(prec ) = 0.82759E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3634
  2.7757  2.5890  2.0142  2.0142  1.8634  1.5133  1.5133  1.1925  1.1925  0.9387
  0.9387  0.7921  0.7921  0.9253  0.8598  0.6798  0.5831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34322464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72156044
  PAW double counting   =     89242.11934849   -93169.64924342
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57462317
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614131 eV

  energy without entropy =     -459.87614131  energy(sigma->0) =     -459.87614131


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




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


    POTLOK:  cpu time    0.1890: real time    0.1896
    SETDIJ:  cpu time    0.1810: real time    0.1810
     EDDAV:  cpu time   13.2600: real time   13.2664
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.5949: real time    0.5954
    MIXING:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   14.2378: real time   14.2468

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3248715E-07  (-0.1448130E-08)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536335 magnetization

 Broyden mixing:
  rms(total) = 0.61204E-04    rms(broyden)= 0.46006E-04
  rms(prec ) = 0.46631E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3631
  2.8444  2.4338  2.4338  1.9484  1.9484  1.6196  1.6196  1.2558  1.2558  0.9566
  0.9566  0.9083  0.9083  0.8035  0.8035  0.6685  0.6685  0.5027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34219615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72158362
  PAW double counting   =     89242.17263637   -93169.70185804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57634812
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614134 eV

  energy without entropy =     -459.87614134  energy(sigma->0) =     -459.87614134


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




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


    POTLOK:  cpu time    0.1890: real time    0.1899
    SETDIJ:  cpu time    0.1810: real time    0.1815
     EDDAV:  cpu time   13.0000: real time   13.0026
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.6029: real time    0.6038
    MIXING:  cpu time    0.0100: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   13.9869: real time   13.9927

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1209992E-07  (-0.4680789E-09)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536463 magnetization

 Broyden mixing:
  rms(total) = 0.47665E-04    rms(broyden)= 0.25349E-04
  rms(prec ) = 0.26232E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3564
  2.8751  2.2779  2.2779  2.2589  1.6037  1.6037  1.5988  1.4940  1.2505  1.0240
  1.0240  1.0109  1.0109  0.9879  0.8188  0.8188  0.7120  0.6301  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34181731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72159678
  PAW double counting   =     89242.21155294   -93169.74056411
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57695064
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614136 eV

  energy without entropy =     -459.87614136  energy(sigma->0) =     -459.87614136


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




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


    POTLOK:  cpu time    0.1890: real time    0.1899
    SETDIJ:  cpu time    0.1810: real time    0.1810
     EDDAV:  cpu time   12.9800: real time   12.9859
       DOS:  cpu time    0.0000: real time    0.0003
    CHARGE:  cpu time    0.6079: real time    0.6083
    MIXING:  cpu time    0.0100: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   13.9709: real time   13.9791

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.4167669E-07  (-0.2081034E-09)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536393 magnetization

 Broyden mixing:
  rms(total) = 0.42258E-04    rms(broyden)= 0.12504E-04
  rms(prec ) = 0.12901E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3514
  2.6931  2.6931  2.3098  2.3098  1.8944  1.6050  1.6050  1.3562  1.3562  1.1363
  1.1363  0.9429  0.9429  0.8095  0.8095  0.8281  0.8281  0.6974  0.6003  0.4750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34148986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72153075
  PAW double counting   =     89242.20396323   -93169.73281962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57736681
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614132 eV

  energy without entropy =     -459.87614132  energy(sigma->0) =     -459.87614132


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




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


    POTLOK:  cpu time    0.1890: real time    0.1899
    SETDIJ:  cpu time    0.1810: real time    0.1809
     EDDAV:  cpu time   13.0160: real time   13.0227
       DOS:  cpu time    0.0010: real time    0.0003
    CHARGE:  cpu time    0.6109: real time    0.6114
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   14.0099: real time   14.0191

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1134322E-07  (-0.1482430E-09)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536524 magnetization

 Broyden mixing:
  rms(total) = 0.40884E-04    rms(broyden)= 0.64911E-05
  rms(prec ) = 0.65938E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3434
  2.8738  2.7149  2.2824  2.1371  2.1371  1.5995  1.5995  1.3414  1.3414  1.1862
  1.1862  0.9768  0.9768  0.9186  0.9186  0.8088  0.8088  0.6664  0.6546  0.5408
  0.5408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34062339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72148323
  PAW double counting   =     89242.20650162   -93169.73484084
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57870290
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614130 eV

  energy without entropy =     -459.87614130  energy(sigma->0) =     -459.87614130


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




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


    POTLOK:  cpu time    0.1900: real time    0.1910
    SETDIJ:  cpu time    0.1800: real time    0.1802
     EDDAV:  cpu time   12.7401: real time   12.7486
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time   13.1120: real time   13.1231

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6184564E-09  (-0.4368474E-10)
 number of electron     751.9999972 magnetization
 augmentation part      131.4536524 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1780.35401539
  Ewald energy   TEWEN  =    -39315.47522674
  -Hartree energ DENC   =    -21359.34054790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2266.72148215
  PAW double counting   =     89242.20634014   -93169.73465411
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2328.57880257
  atomic energy  EATOM  =     62423.97125233
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -459.87614130 eV

  energy without entropy =     -459.87614130  energy(sigma->0) =     -459.87614130


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




 average (electrostatic) potential at core
  the test charge radii are     0.9587  0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -87.0669       2 -87.0671       3 -87.0672       4 -87.0672       5 -87.0677
       6 -87.0673       7 -87.0674       8 -87.0672       9 -87.0646      10 -87.0692
      11 -87.0668      12 -87.0676      13 -87.0659      14 -87.0691      15 -87.0659
      16 -87.0683      17 -88.3698      18 -88.3731      19 -88.3699      20 -88.3726
      21 -88.3681      22 -88.3755      23 -88.3715      24 -88.3723      25 -88.3719
      26 -88.3718      27 -88.3720      28 -88.3719      29 -88.3711      30 -88.3730
      31 -88.3703      32 -88.3735      33 -88.3701      34 -88.3734      35 -88.3714
      36 -88.3722      37 -88.3712      38 -88.3714      39 -88.3710      40 -88.3714
      41 -87.9172      42 -87.8918      43 -87.8929      44 -87.8923      45 -87.8927
      46 -87.8926      47 -87.8918      48 -87.8925      49 -87.8885      50 -87.8946
      51 -87.8920      52 -87.8929      53 -87.8914      54 -87.8956      55 -87.8915
      56 -87.8937      57 -87.8938      58 -87.8922      59 -87.8925      60 -87.8923
      61 -87.8909      62 -87.8946      63 -87.8915      64 -87.8932      65 -87.8905
      66 -87.8941      67 -87.8922      68 -87.8929      69 -87.8934      70 -87.8928
      71 -87.8934      72 -87.8928      73 -88.3501      74 -88.3725      75 -88.3715
      76 -88.3720      77 -88.3727      78 -88.3719      79 -88.3720      80 -88.3719
      81 -35.4961      82 -35.4971      83 -35.4966      84 -35.4972      85 -35.4972
      86 -35.4976      87 -35.4972      88 -35.4981      89 -35.4959      90 -35.5071
      91 -35.4967      92 -35.4978      93 -35.4964      94 -35.4975      95 -35.4898
      96 -35.4980      97 -35.6993      98 -35.7081      99 -35.7061     100 -35.7071
     101 -35.7064     102 -35.7070     103 -35.7058     104 -35.7067



 E-fermi :   2.9680     XC(G=0):  -9.5072     alpha+bet : -8.9881


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1     -12.7460      2.00000
      2     -12.5901      2.00000
      3     -12.5894      2.00000
      4     -12.5892      2.00000
      5     -12.5881      2.00000
      6     -12.5098      2.00000
      7     -12.5095      2.00000
      8     -12.5092      2.00000
      9     -12.5086      2.00000
     10     -12.4690      2.00000
     11     -12.4367      2.00000
     12     -12.4363      2.00000
     13     -12.4360      2.00000
     14     -12.4353      2.00000
     15     -12.4122      2.00000
     16     -12.4119      2.00000
     17     -10.1658      2.00000
     18     -10.0679      2.00000
     19     -10.0665      2.00000
     20     -10.0117      2.00000
     21     -10.0107      2.00000
     22     -10.0106      2.00000
     23     -10.0068      2.00000
     24      -9.9826      2.00000
     25      -9.9574      2.00000
     26      -9.9420      2.00000
     27      -9.9412      2.00000
     28      -9.9213      2.00000
     29      -9.9212      2.00000
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    169      -3.3561      2.00000
    170      -3.3534      2.00000
    171      -3.3527      2.00000
    172      -3.3482      2.00000
    173      -3.3468      2.00000
    174      -3.3460      2.00000
    175      -3.3329      2.00000
    176      -3.3322      2.00000
    177      -3.3319      2.00000
    178      -3.3316      2.00000
    179      -3.3178      2.00000
    180      -3.3163      2.00000
    181      -3.3127      2.00000
    182      -3.3120      2.00000
    183      -3.3038      2.00000
    184      -3.3027      2.00000
    185      -3.2978      2.00000
    186      -3.2975      2.00000
    187      -3.2973      2.00000
    188      -3.2966      2.00000
    189      -3.2898      2.00000
    190      -3.2888      2.00000
    191      -3.2884      2.00000
    192      -3.2879      2.00000
    193      -3.2786      2.00000
    194      -3.2774      2.00000
    195      -3.2188      2.00000
    196      -3.2187      2.00000
    197      -3.2175      2.00000
    198      -3.2172      2.00000
    199      -3.1490      2.00000
    200      -3.1487      2.00000
    201      -2.8531      2.00000
    202      -2.8525      2.00000
    203      -2.7986      2.00000
    204      -2.7983      2.00000
    205      -2.7978      2.00000
    206      -2.7968      2.00000
    207      -2.7582      2.00000
    208      -2.7574      2.00000
    209      -2.5008      2.00000
    210      -2.5006      2.00000
    211      -2.5000      2.00000
    212      -2.4998      2.00000
    213      -2.4623      2.00000
    214      -2.3069      2.00000
    215      -2.3059      2.00000
    216      -2.3049      2.00000
    217      -2.3045      2.00000
    218      -2.3041      2.00000
    219      -2.3040      2.00000
    220      -2.2696      2.00000
    221      -2.2476      2.00000
    222      -2.2381      2.00000
    223      -2.2372      2.00000
    224      -2.0832      2.00000
    225      -2.0828      2.00000
    226      -2.0825      2.00000
    227      -2.0818      2.00000
    228      -2.0731      2.00000
    229      -2.0724      2.00000
    230      -2.0702      2.00000
    231      -1.9659      2.00000
    232      -1.9657      2.00000
    233      -1.9548      2.00000
    234      -1.9545      2.00000
    235      -1.9072      2.00000
    236      -1.9056      2.00000
    237      -1.8512      2.00000
    238      -1.8207      2.00000
    239      -1.8180      2.00000
    240      -1.7805      2.00000
    241      -1.7801      2.00000
    242      -1.7796      2.00000
    243      -1.7768      2.00000
    244      -1.6364      2.00000
    245      -1.6352      2.00000
    246      -1.6347      2.00000
    247      -1.6342      2.00000
    248      -1.5059      2.00000
    249      -1.4694      2.00000
    250      -1.4690      2.00000
    251      -1.1154      2.00000
    252      -1.0198      2.00000
    253      -1.0181      2.00000
    254      -1.0176      2.00000
    255      -1.0174      2.00000
    256      -0.8749      2.00000
    257      -0.8743      2.00000
    258      -0.8300      2.00000
    259      -0.8288      2.00000
    260      -0.8284      2.00000
    261      -0.8277      2.00000
    262      -0.7757      2.00000
    263      -0.6432      2.00000
    264      -0.6432      2.00000
    265      -0.3879      2.00000
    266      -0.3871      2.00000
    267      -0.3870      2.00000
    268      -0.3867      2.00000
    269      -0.3372      2.00000
    270      -0.3304      2.00000
    271      -0.3298      2.00000
    272      -0.2709      2.00000
    273      -0.2706      2.00000
    274      -0.1000      2.00000
    275       0.0439      2.00000
    276       0.0440      2.00000
    277       0.0441      2.00000
    278       0.0454      2.00000
    279       0.1776      2.00000
    280       0.1784      2.00000
    281       0.2170      2.00000
    282       0.3540      2.00000
    283       0.3544      2.00000
    284       0.3545      2.00000
    285       0.3554      2.00000
    286       0.3713      2.00000
    287       0.3718      2.00000
    288       0.5386      2.00000
    289       0.5392      2.00000
    290       0.5397      2.00000
    291       0.5404      2.00000
    292       0.6835      2.00000
    293       0.7112      2.00000
    294       0.7117      2.00000
    295       0.7118      2.00000
    296       0.7122      2.00000
    297       0.7572      2.00000
    298       0.7581      2.00000
    299       0.7646      2.00000
    300       0.7654      2.00000
    301       0.7954      2.00000
    302       0.8247      2.00000
    303       0.8255      2.00000
    304       0.8329      2.00000
    305       0.8526      2.00000
    306       0.8533      2.00000
    307       0.8634      2.00000
    308       0.8640      2.00000
    309       0.8645      2.00000
    310       0.8653      2.00000
    311       0.9857      2.00000
    312       0.9868      2.00000
    313       1.2078      2.00000
    314       1.2352      2.00000
    315       1.2353      2.00000
    316       1.2364      2.00000
    317       1.2371      2.00000
    318       1.2438      2.00000
    319       1.2452      2.00000
    320       1.3150      2.00000
    321       1.3376      2.00000
    322       1.3385      2.00000
    323       1.3442      2.00000
    324       1.3448      2.00000
    325       1.3455      2.00000
    326       1.3467      2.00000
    327       1.3932      2.00000
    328       1.3939      2.00000
    329       1.3948      2.00000
    330       1.4666      2.00000
    331       1.4668      2.00000
    332       1.4774      2.00000
    333       1.4780      2.00000
    334       1.4791      2.00000
    335       1.4795      2.00000
    336       1.4893      2.00000
    337       1.5517      2.00000
    338       1.5528      2.00000
    339       1.7521      2.00000
    340       1.7533      2.00000
    341       1.7769      2.00000
    342       1.8289      2.00000
    343       1.8305      2.00000
    344       1.8309      2.00000
    345       1.8318      2.00000
    346       1.8470      2.00000
    347       1.8478      2.00000
    348       2.0520      2.00000
    349       2.0533      2.00000
    350       2.1092      2.00000
    351       2.1095      2.00000
    352       2.1101      2.00000
    353       2.1118      2.00000
    354       2.2191      2.00000
    355       2.2200      2.00000
    356       2.2261      2.00000
    357       2.2278      2.00000
    358       2.2288      2.00000
    359       2.2295      2.00000
    360       2.2712      2.00000
    361       2.3200      2.00000
    362       2.3413      2.00000
    363       2.3424      2.00000
    364       2.3651      2.00000
    365       2.3662      2.00000
    366       2.3672      2.00000
    367       2.3684      2.00000
    368       2.3835      2.00000
    369       2.3853      2.00000
    370       2.4966      2.00000
    371       2.4975      2.00000
    372       2.5713      2.00000
    373       2.5746      2.00000
    374       2.5752      2.00000
    375       2.5756      2.00000
    376       2.5795      2.00000
    377       5.5579      0.00000
    378       5.5588      0.00000
    379       5.5592      0.00000
    380       5.5595      0.00000
    381       5.5795      0.00000
    382       5.5802      0.00000
    383       5.6220      0.00000
    384       5.6224      0.00000
    385       5.6509      0.00000
    386       5.6512      0.00000
    387       5.6515      0.00000
    388       5.6521      0.00000
    389       5.9430      0.00000
    390       5.9446      0.00000
    391       6.0732      0.00000
    392       6.0806      0.00000
    393       6.1297      0.00000
    394       6.1311      0.00000
    395       6.2094      0.00000
    396       6.2122      0.00000
    397       6.2125      0.00000
    398       6.2131      0.00000
    399       6.2298      0.00000
    400       6.2314      0.00000
    401       6.3572      0.00000
    402       6.3585      0.00000
    403       6.3969      0.00000
    404       6.4302      0.00000
    405       6.4642      0.00000
    406       6.4657      0.00000
    407       6.4658      0.00000
    408       6.4677      0.00000
    409       6.5570      0.00000
    410       6.5599      0.00000
    411       6.5606      0.00000
    412       6.5622      0.00000
    413       6.7295      0.00000
    414       6.7296      0.00000
    415       6.7710      0.00000
    416       6.8037      0.00000
    417       6.8044      0.00000
    418       6.8046      0.00000
    419       6.8059      0.00000
    420       6.8257      0.00000
    421       6.8269      0.00000
    422       6.9640      0.00000
    423       6.9647      0.00000
    424       6.9774      0.00000
    425       6.9788      0.00000
    426       7.0024      0.00000
    427       7.0040      0.00000
    428       7.0047      0.00000
    429       7.0067      0.00000
    430       7.0193      0.00000
    431       7.0209      0.00000
    432       7.0214      0.00000
    433       7.0229      0.00000
    434       7.0273      0.00000
    435       7.0807      0.00000
    436       7.0813      0.00000
    437       7.1552      0.00000
    438       7.1569      0.00000
    439       7.1791      0.00000
    440       7.1803      0.00000
    441       7.1836      0.00000
    442       7.3923      0.00000
    443       7.3933      0.00000
    444       7.4373      0.00000
    445       7.4378      0.00000
    446       7.5933      0.00000
    447       7.5948      0.00000
    448       7.5953      0.00000
    449       7.5959      0.00000
    450       7.6335      0.00000
    451       7.8949      0.00000
    452       7.8964      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
 29.262  36.502   0.007   0.000  -0.006   0.011   0.000  -0.010
 36.502  45.539   0.009   0.000  -0.008   0.014   0.000  -0.013
  0.007   0.009   6.442   0.000   0.001   9.962   0.000   0.001
  0.000   0.000   0.000   6.440  -0.001   0.000   9.959  -0.001
 -0.006  -0.008   0.001  -0.001   6.442   0.001  -0.001   9.962
  0.011   0.014   9.962   0.000   0.001  15.423  -0.001   0.002
  0.000   0.000   0.000   9.959  -0.001  -0.001  15.419  -0.001
 -0.010  -0.013   0.001  -0.001   9.962   0.002  -0.001  15.424
 total augmentation occupancy for first ion, spin component:           1
 10.346  -5.974   0.063  -0.016   0.015   0.002   0.007  -0.036
 -5.974   3.974  -0.092   0.011   0.038   0.011  -0.005   0.012
  0.063  -0.092   4.198  -0.320   0.153  -1.390   0.137  -0.075
 -0.016   0.011  -0.320   3.785  -0.366   0.137  -1.181   0.158
  0.015   0.038   0.153  -0.366   4.201  -0.075   0.158  -1.392
  0.002   0.011  -1.390   0.137  -0.075   0.505  -0.060   0.033
  0.007  -0.005   0.137  -1.181   0.158  -0.060   0.410  -0.069
 -0.036   0.012  -0.075   0.158  -1.392   0.033  -0.069   0.506


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


    CHARGE:  cpu time    0.5939: real time    0.5951
    FORLOC:  cpu time    0.1020: real time    0.1012
    FORNL :  cpu time   15.8206: real time   15.8189
    STRESS:  cpu time   18.6652: real time   18.6701
    FORCOR:  cpu time    0.2860: real time    0.2857
    FORHAR:  cpu time    0.1450: real time    0.1453
    MIXING:  cpu time    0.0100: real time    0.0101
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1780.35402  1780.35402  1780.35402
  Ewald  -12393.91541-12393.78201-14528.12394     0.08962     0.00060    -1.99030
  Hartree  7460.74853  7460.99350  6437.59891    -0.01265    -0.00168    -0.29819
  E(xc)   -3315.60604 -3315.60510 -3317.14855    -0.00100    -0.00013     0.00635
  Local   -5559.23368 -5559.62867 -2577.34077    -0.07045    -0.01188     2.09634
  n-local  4714.14501  4714.11584  4711.86580     0.02909     0.00742    -0.23140
  augment  -324.06732  -324.06212  -331.25539    -0.00059    -0.00407     0.00190
  Kinetic  7638.34247  7638.32064  7823.28720    -0.01621     0.01390     0.26729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76757     0.70610    -0.76273     0.01780     0.00416    -0.14802
  in kB       0.57128     0.52553    -0.56768     0.01325     0.00310    -0.11017
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      359.74
  volume of cell :     2152.69
      direct lattice vectors                 reciprocal lattice vectors
    15.428799040  0.000000000  0.000000000     0.064813859  0.000000000  0.000000000
     0.000000000 15.428799040  0.000000000     0.000000000  0.064813859  0.000000000
     0.000000000  0.000000000  9.043083480     0.000000000  0.000000000  0.110581750

  length of vectors
    15.428799040 15.428799040  9.043083480     0.064813859  0.064813859  0.110581750


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.589E+01 -.488E+01 0.340E-01   -.389E+01 0.290E+01 -.626E-01   -.224E+01 0.197E+01 0.630E-01   -.265E-05 0.361E-05 -.503E-06
   0.474E+01 -.477E+01 -.330E-03   -.275E+01 0.278E+01 -.160E-13   -.200E+01 0.199E+01 0.347E-03   -.357E-05 0.371E-05 0.645E-07
   0.478E+01 -.477E+01 0.298E-03   -.280E+01 0.278E+01 -.799E-14   -.199E+01 0.199E+01 -.131E-03   -.324E-05 0.321E-05 -.103E-06
   0.476E+01 -.477E+01 0.347E-04   -.277E+01 0.278E+01 -.266E-14   -.199E+01 0.199E+01 0.105E-04   -.394E-05 0.402E-05 0.977E-07
   -.474E+01 -.478E+01 -.181E-02   0.275E+01 0.278E+01 0.111E-13   0.199E+01 0.199E+01 0.160E-02   0.274E-05 0.311E-05 0.336E-06
   -.479E+01 -.477E+01 0.219E-03   0.280E+01 0.278E+01 0.107E-13   0.199E+01 0.199E+01 -.244E-03   0.374E-05 0.303E-05 0.512E-07
   -.474E+01 -.477E+01 -.121E-02   0.275E+01 0.278E+01 -.711E-14   0.199E+01 0.199E+01 0.220E-02   0.256E-05 0.391E-05 0.414E-06
   -.479E+01 -.477E+01 0.172E-04   0.280E+01 0.278E+01 -.755E-14   0.199E+01 0.199E+01 -.476E-04   0.260E-05 0.286E-05 0.222E-06
   0.475E+01 0.478E+01 0.712E-02   -.277E+01 -.278E+01 0.138E-13   -.199E+01 -.199E+01 -.369E-02   -.252E-05 -.365E-05 0.466E-06
   0.475E+01 0.477E+01 -.463E-02   -.277E+01 -.278E+01 0.284E-13   -.199E+01 -.199E+01 0.235E-02   -.315E-05 -.325E-05 -.365E-07
   0.477E+01 0.477E+01 0.735E-03   -.278E+01 -.278E+01 0.310E-13   -.199E+01 -.199E+01 -.527E-03   -.275E-05 -.256E-05 0.262E-06
   0.477E+01 0.477E+01 -.495E-03   -.278E+01 -.278E+01 0.173E-13   -.199E+01 -.199E+01 0.488E-03   -.324E-05 -.339E-05 -.720E-07
   -.479E+01 0.474E+01 0.610E-03   0.280E+01 -.275E+01 0.555E-14   0.199E+01 -.199E+01 -.721E-03   0.339E-05 -.290E-05 -.174E-06
   -.479E+01 0.481E+01 0.113E-02   0.280E+01 -.282E+01 -.133E-14   0.199E+01 -.199E+01 -.323E-03   0.329E-05 -.370E-05 -.211E-06
   -.479E+01 0.480E+01 0.429E-03   0.280E+01 -.281E+01 0.351E-13   0.199E+01 -.199E+01 -.492E-03   0.386E-05 -.425E-05 -.119E-06
   -.479E+01 0.474E+01 -.882E-03   0.280E+01 -.275E+01 0.711E-14   0.199E+01 -.199E+01 0.704E-03   0.322E-05 -.359E-05 -.105E-06
   -.612E+02 0.887E+01 -.947E+02   0.653E+02 -.940E+01 0.972E+02   -.409E+01 0.533E+00 -.251E+01   -.116E-05 -.213E-05 0.123E-05
   -.612E+02 0.894E+01 -.947E+02   0.653E+02 -.948E+01 0.972E+02   -.409E+01 0.538E+00 -.251E+01   -.211E-05 -.480E-05 0.313E-05
   -.612E+02 0.898E+01 -.947E+02   0.653E+02 -.952E+01 0.972E+02   -.409E+01 0.542E+00 -.251E+01   -.113E-05 -.406E-05 0.112E-05
   -.612E+02 0.891E+01 -.947E+02   0.653E+02 -.945E+01 0.972E+02   -.409E+01 0.537E+00 -.251E+01   -.238E-05 -.441E-05 0.249E-05
   0.890E+01 0.612E+02 0.946E+02   -.944E+01 -.652E+02 -.972E+02   0.534E+00 0.409E+01 0.250E+01   -.129E-05 0.171E-05 -.194E-05
   0.891E+01 0.612E+02 0.947E+02   -.944E+01 -.653E+02 -.972E+02   0.532E+00 0.409E+01 0.251E+01   -.320E-05 0.225E-05 -.397E-05
   0.892E+01 0.612E+02 0.947E+02   -.946E+01 -.653E+02 -.972E+02   0.537E+00 0.409E+01 0.251E+01   -.545E-06 0.133E-05 -.283E-05
   0.892E+01 0.612E+02 0.947E+02   -.946E+01 -.653E+02 -.972E+02   0.537E+00 0.409E+01 0.251E+01   -.279E-05 0.132E-05 -.296E-05
   0.940E+01 -.611E+02 0.947E+02   -.993E+01 0.652E+02 -.972E+02   0.553E+00 -.409E+01 0.251E+01   -.229E-05 -.191E-05 -.432E-05
   0.889E+01 -.612E+02 0.947E+02   -.942E+01 0.653E+02 -.972E+02   0.536E+00 -.409E+01 0.251E+01   -.408E-05 -.202E-05 -.292E-05
   0.895E+01 -.612E+02 0.947E+02   -.949E+01 0.653E+02 -.972E+02   0.538E+00 -.409E+01 0.251E+01   -.291E-05 -.163E-05 -.250E-05
   0.891E+01 -.612E+02 0.947E+02   -.945E+01 0.653E+02 -.972E+02   0.537E+00 -.409E+01 0.251E+01   -.227E-05 -.106E-05 -.210E-05
   -.893E+01 0.612E+02 0.947E+02   0.947E+01 -.653E+02 -.972E+02   -.537E+00 0.409E+01 0.251E+01   0.242E-05 0.150E-05 -.173E-05
   -.893E+01 0.612E+02 0.947E+02   0.947E+01 -.653E+02 -.972E+02   -.538E+00 0.409E+01 0.251E+01   0.279E-05 0.186E-05 -.311E-05
   -.899E+01 0.612E+02 0.947E+02   0.953E+01 -.653E+02 -.972E+02   -.538E+00 0.409E+01 0.251E+01   0.250E-05 0.157E-05 -.391E-05
   -.899E+01 0.611E+02 0.946E+02   0.953E+01 -.652E+02 -.972E+02   -.539E+00 0.408E+01 0.251E+01   0.396E-05 0.173E-05 -.293E-05
   0.612E+02 0.893E+01 -.947E+02   -.652E+02 -.946E+01 0.972E+02   0.409E+01 0.537E+00 -.251E+01   0.154E-05 -.312E-05 0.315E-05
   0.612E+02 0.892E+01 -.947E+02   -.653E+02 -.946E+01 0.972E+02   0.409E+01 0.538E+00 -.251E+01   0.207E-05 -.295E-05 0.327E-05
   0.612E+02 0.893E+01 -.947E+02   -.653E+02 -.946E+01 0.972E+02   0.409E+01 0.538E+00 -.251E+01   0.174E-05 -.128E-06 0.280E-05
   0.612E+02 0.893E+01 -.947E+02   -.653E+02 -.946E+01 0.972E+02   0.409E+01 0.538E+00 -.251E+01   0.153E-05 -.354E-05 0.205E-05
   -.612E+02 -.890E+01 -.947E+02   0.652E+02 0.944E+01 0.972E+02   -.409E+01 -.540E+00 -.251E+01   -.177E-05 0.256E-05 0.266E-05
   -.612E+02 -.893E+01 -.947E+02   0.653E+02 0.947E+01 0.972E+02   -.409E+01 -.539E+00 -.251E+01   -.151E-05 0.187E-05 0.253E-05
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   -.703E+02 0.129E+03 0.124E+02   0.723E+02 -.133E+03 -.126E+02   -.206E+01 0.401E+01 0.231E+00   -.244E-05 0.823E-06 0.326E-06
   -.702E+02 0.129E+03 0.124E+02   0.723E+02 -.133E+03 -.126E+02   -.206E+01 0.401E+01 0.231E+00   -.170E-05 0.405E-06 0.669E-06
   -.702E+02 0.129E+03 0.124E+02   0.723E+02 -.133E+03 -.126E+02   -.206E+01 0.401E+01 0.231E+00   -.259E-05 -.209E-06 0.618E-06
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   0.612E+02 -.893E+01 -.947E+02   -.653E+02 0.946E+01 0.972E+02   0.409E+01 -.537E+00 -.251E+01   0.118E-05 0.416E-05 0.234E-05
   -.887E+01 -.612E+02 0.947E+02   0.938E+01 0.653E+02 -.972E+02   -.517E+00 -.409E+01 0.251E+01   0.670E-06 -.137E-05 -.219E-05
   -.896E+01 -.612E+02 0.947E+02   0.949E+01 0.653E+02 -.972E+02   -.540E+00 -.409E+01 0.251E+01   0.398E-05 -.138E-05 -.324E-05
   -.891E+01 -.612E+02 0.947E+02   0.944E+01 0.653E+02 -.972E+02   -.537E+00 -.409E+01 0.251E+01   0.191E-05 -.204E-05 -.283E-05
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   0.217E-01 -.278E-01 -.489E+01   -.242E-01 0.231E-01 0.683E+01   0.218E-02 0.412E-02 -.194E+01   0.708E-06 0.365E-06 -.545E-05
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   0.232E-01 0.789E-01 0.477E+01   -.245E-01 -.153E+00 -.667E+01   0.132E-02 0.607E-01 0.190E+01   0.346E-06 -.452E-06 0.648E-05
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 -----------------------------------------------------------------------------------------------
   -.480E-01 -.923E-01 0.524E-01   0.521E-12 0.311E-13 0.513E-13   0.480E-01 0.923E-01 -.524E-01   0.542E-06 0.265E-06 -.373E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.84946      5.73214      6.78231        -0.232721     -0.011159      0.034497
     13.55385      5.73214      6.78231        -0.000568      0.002496      0.000017
      5.83946     13.44654      6.78231        -0.003895      0.002495      0.000166
     13.55385     13.44654      6.78231        -0.002253      0.002498      0.000045
      5.73214      1.87494      2.26077         0.006782      0.001829     -0.000214
     13.44654      1.87494      2.26077         0.003872      0.002671     -0.000025
      5.73214      9.58934      2.26077         0.006776      0.001206      0.000986
     13.44654      9.58934      2.26077         0.003872      0.002724     -0.000030
      1.98226      5.83946      2.26077        -0.002105     -0.001850      0.003426
      9.69666      5.83946      2.26077        -0.002117     -0.001181     -0.002281
      1.98226     13.55385      2.26077        -0.002935     -0.002671      0.000208
      9.69666     13.55385      2.26077        -0.002936     -0.002726     -0.000007
      1.87494      1.98226      6.78231         0.003771     -0.001320     -0.000110
      9.58934      1.98226      6.78231         0.005278     -0.004108      0.000807
      1.87494      9.69666      6.78231         0.003810     -0.003720     -0.000064
      9.58934      9.69666      6.78231         0.003326     -0.001315     -0.000178
      3.72608      1.91361      5.79291        -0.010074     -0.001689      0.009073
     11.44048      1.91361      5.79291        -0.010342      0.000751      0.009424
      3.72608      9.62801      5.79291        -0.010149      0.002213      0.009206
     11.44048      9.62801      5.79291        -0.009957      0.000100      0.009409
      1.91361      3.98832      3.25017        -0.001984      0.008554     -0.011813
      9.62801      3.98832      3.25017        -0.002063      0.009837     -0.006946
      1.91361     11.70272      3.25017         0.000495      0.009770     -0.009415
      9.62801     11.70272      3.25017         0.000458      0.009590     -0.009152
      5.77081      7.58328      7.77171         0.022247     -0.013459     -0.010899
     13.48521      7.58328      7.77171        -0.000479     -0.009614     -0.009244
      5.77081     15.29768      7.77171         0.000827     -0.009528     -0.009247
     13.48521     15.29768      7.77171         0.000119     -0.009612     -0.009258
      1.94359      0.13112      7.77171        -0.000479      0.008897     -0.008654
      9.65799      0.13112      7.77171        -0.000729      0.010495     -0.010039
      1.94359      7.84552      7.77171        -0.000315      0.009997     -0.009603
      9.65799      7.84552      7.77171        -0.000369      0.008947     -0.008903
      0.13112      5.77081      1.27137         0.008889      0.000238      0.008339
      7.84552      5.77081      1.27137         0.010546      0.000271      0.009597
      0.13112     13.48521      1.27137         0.009550      0.000412      0.009274
      7.84552     13.48521      1.27137         0.009850      0.000470      0.009240
      7.58328      1.94359      1.27137        -0.008756     -0.002318      0.010274
     15.29768      1.94359      1.27137        -0.010465     -0.000579      0.009466
      7.58328      9.65799      1.27137        -0.008985      0.001298      0.010066
     15.29768      9.65799      1.27137        -0.010401     -0.000263      0.009488
      7.48804      5.91532      5.63518         0.101015      0.014665     -0.053241
     15.20244      5.91532      5.63518        -0.007553     -0.003406      0.005158
      7.48804     13.62972      5.63518        -0.006145     -0.003632      0.004503
     15.20244     13.62972      5.63518        -0.006898     -0.003427      0.004712
      5.91532      0.22636      3.40791        -0.003715      0.007059     -0.004931
     13.62972      0.22636      3.40791        -0.003977      0.006608     -0.004549
      5.91532      7.94076      3.40791        -0.006348      0.010166     -0.007859
     13.62972      7.94076      3.40791        -0.004049      0.006434     -0.004508
      1.79908      7.48804      3.40791         0.001532     -0.006194     -0.008123
      9.51348      7.48804      3.40791         0.003111     -0.006617     -0.004710
      1.79908     15.20244      3.40791         0.003654     -0.006711     -0.004819
      9.51348     15.20244      3.40791         0.003731     -0.006595     -0.004699
      0.22636      1.79908      5.63518         0.006266      0.003308      0.004694
      7.94076      1.79908      5.63518         0.005034      0.006084      0.003994
      0.22636      9.51348      5.63518         0.006298      0.003917      0.004505
      7.94076      9.51348      5.63518         0.006561      0.003299      0.004708
      5.65628      4.08356      7.92945         0.027285      0.020924     -0.011883
     13.37068      4.08356      7.92945         0.002936      0.006723     -0.004880
      5.65628     11.79796      7.92945         0.003932      0.006744     -0.004759
     13.37068     11.79796      7.92945         0.003378      0.006803     -0.004778
      2.05812      3.63084      7.92945        -0.003813     -0.007083     -0.005017
      9.77252      3.63084      7.92945        -0.003737     -0.005372     -0.004823
      2.05812     11.34524      7.92945        -0.003922     -0.005964     -0.004229
      9.77252     11.34524      7.92945        -0.003466     -0.007332     -0.005193
      3.63084      5.65628      1.11364        -0.006298      0.003834      0.004025
     11.34524      5.65628      1.11364        -0.007323      0.003051      0.005326
      3.63084     13.37068      1.11364        -0.006417      0.003681      0.004637
     11.34524     13.37068      1.11364        -0.006736      0.003635      0.004565
      4.08356      2.05812      1.11364         0.007129     -0.001409      0.004398
     11.79796      2.05812      1.11364         0.006034     -0.003661      0.004563
      4.08356      9.77252      1.11364         0.007417     -0.004815      0.003388
     11.79796      9.77252      1.11364         0.005860     -0.003694      0.004420
      3.98832      5.80079      5.79291         0.089939     -0.002736      0.036640
     11.70272      5.80079      5.79291         0.008692     -0.000413      0.008633
      3.98832     13.51519      5.79291         0.010175     -0.000348      0.009280
     11.70272     13.51519      5.79291         0.009373     -0.000370      0.009185
      5.80079      3.72608      3.25017        -0.000478     -0.009003     -0.009230
     13.51519      3.72608      3.25017        -0.001352     -0.009674     -0.009228
      5.80079     11.44048      3.25017        -0.000528     -0.009833     -0.009337
     13.51519     11.44048      3.25017        -0.000887     -0.009623     -0.009247
      0.00000      3.85720      8.90843         0.000920      0.000439     -0.002638
      7.71440      3.85720      8.90843        -0.003488     -0.005211     -0.000586
      0.00000     11.57160      8.90843         0.000417     -0.000143     -0.002922
      7.71440     11.57160      8.90843        -0.000404     -0.000501     -0.002525
      3.85720      0.00000      0.13466        -0.000393     -0.000597      0.002504
     11.57160      0.00000      0.13466         0.000578     -0.000080      0.003032
      3.85720      7.71440      0.13466        -0.002943     -0.003587      0.003538
     11.57160      7.71440      0.13466         0.001074      0.000400      0.002721
      0.00000      3.85720      4.65620         0.001738      0.000219      0.002500
      7.71440      3.85720      4.65620         0.001432     -0.015332     -0.005728
      0.00000     11.57160      4.65620         0.000264     -0.000397      0.003165
      7.71440     11.57160      4.65620        -0.000303      0.000376      0.002303
      3.85720      0.00000      4.38688        -0.000526      0.000622     -0.001914
     11.57160      0.00000      4.38688         0.000310     -0.000461     -0.003179
      3.85720      7.71440      4.38688         0.000036     -0.012977      0.004254
     11.57160      7.71440      4.38688         0.001177      0.000232     -0.002557
      3.85720      3.85720      4.52154        -0.000476      0.013218      0.007106
     11.57160      3.85720      4.52154         0.001728     -0.000067      0.000472
      3.85720     11.57160      4.52154        -0.000394     -0.000655      0.000921
     11.57160     11.57160      4.52154         0.000241      0.000265     -0.000189
      0.00000      0.00000      0.00000         0.000378      0.000101      0.000047
      7.71440      0.00000      0.00000        -0.000474      0.000312      0.000469
      0.00000      7.71440      0.00000         0.001011     -0.000384      0.000322
      7.71440      7.71440      0.00000        -0.003004      0.004540      0.000666
 -----------------------------------------------------------------------------------
    total drift:                                0.000036     -0.000018     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -459.87614130 eV

  energy  without entropy=     -459.87614130  energy(sigma->0) =     -459.87614130



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


    POTLOK:  cpu time    0.3779: real time    0.3792


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


     LOOP+:  cpu time  625.3409: real time  625.5998
    4ORBIT:  cpu time    0.0010: real time    0.0000

 total amount of memory used by VASP on root node   125242. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      17018. kBytes
   fftplans  :      34482. kBytes
   grid      :      18278. kBytes
   one-center:        326. kBytes
   wavefun   :      25138. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):      632.171
                            User time (sec):      615.231
                          System time (sec):       16.939
                         Elapsed time (sec):      632.626

                   Maximum memory used (kb):      174924.
                   Average memory used (kb):           0.

                          Minor page faults:      6401256
                          Major page faults:            0
                 Voluntary context switches:         2417
