 vasp.6.1.0 28Jan20 (build May 27 2020 11:20:12) complex

 executed on             LinuxIFC date 2022.09.02  23:41:40
 running on  128 total cores
 distrk:  each k-point on   32 cores,    4 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Hf 20Jan2003
 POTCAR:    PAW_PBE O 08Apr2002
 POTCAR:    PAW_PBE Hf 20Jan2003
   SHA256 =  0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
   COPYR  = (c) Copyright 20Jan2003 Georg Kresse
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file.
   VRHFIN =Hf: 6s5d
   LEXCH  = PE
   EATOM  =    75.9011 eV,    5.5786 Ry

   TITEL  = PAW_PBE Hf 20Jan2003
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    2.500    partial core radius
   POMASS =  178.490; ZVAL   =    4.000    mass and valenz
   RCORE  =    3.000    outmost cutoff radius
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)
   ENMAX  =  220.334; ENMIN  =  165.250 eV
   RCLOC  =    2.212    cutoff for local pot
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  335.116
   DEXC   =    0.000
   RMAX   =    3.077    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    3.047    radius for radial grids
   RDEPT  =    2.344    core radius for aug-charge

   Atomic configuration
   16 entries
     n  l   j            E        occ.
     1  0  0.50    -65259.4397   2.0000
     2  0  0.50    -11157.9882   2.0000
     2  1  1.50     -9795.2113   6.0000
     3  0  0.50     -2541.4058   2.0000
     3  1  1.50     -2134.4770   6.0000
     3  2  2.50     -1653.5418  10.0000
     4  0  0.50      -510.9575   2.0000
     4  1  1.50      -377.5023   6.0000
     4  2  2.50      -205.2085  10.0000
     4  3  3.50       -15.4905  14.0000
     5  0  0.50       -65.6020   2.0000
     5  1  1.50       -34.2798   6.0000
     5  2  2.50        -1.9877   3.0000
     6  0  0.50        -4.7357   1.0000
     6  1  1.50        -1.3606   0.0000
     5  3  2.50        -1.3606   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     2     -1.9876627     23  2.500
     2      0.0744703     23  2.500
     0     -4.7356889     23  2.600
     0      3.2364747     23  2.600
     1     -1.3605826     23  3.000
     1     27.2116520     23  3.000
  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

 POTCAR:    PAW_PBE O 08Apr2002
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file.
   VRHFIN =O: s2p4
   LEXCH  = PE
   EATOM  =   432.3788 eV,   31.7789 Ry

   TITEL  = PAW_PBE O 08Apr2002
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.200    partial core radius
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz
   RCORE  =    1.520    outmost cutoff radius
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)
   ENMAX  =  400.000; ENMIN  =  300.000 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  605.392
   DEXC   =    0.000
   RMAX   =    1.553    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.550    radius for radial grids
   RDEPT  =    1.329    core radius for aug-charge

   Atomic configuration
    4 entries
     n  l   j            E        occ.
     1  0  0.50      -514.6923   2.0000
     2  0  0.50       -23.9615   2.0000
     2  1  0.50        -9.0305   4.0000
     3  2  1.50        -9.5241   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -23.9615318     23  1.200
     0     -9.5240782     23  1.200
     1     -9.0304911     23  1.520
     1      8.1634956     23  1.520
     2     -9.5240782      7  1.500
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

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

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.47
 optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
 Optimized for a Real-space Cutoff    1.66 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
   2     10    11.350    48.111    0.20E-03    0.11E-03    0.41E-06
   2     10    11.350    40.545    0.19E-03    0.10E-03    0.39E-06
   0     11    11.350   121.658    0.22E-04    0.19E-04    0.24E-06
   0     11    11.350    71.177    0.17E-04    0.17E-04    0.23E-06
   1     11    11.350    14.183    0.25E-03    0.43E-03    0.12E-05
   1     11    11.350     8.257    0.17E-03    0.29E-03    0.81E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
 Optimized for a Real-space Cutoff    1.10 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
   0      7    11.387    20.381    0.22E-03    0.48E-03    0.18E-06
   0      7    11.387    15.268    0.22E-03    0.52E-03    0.19E-06
   1      7    11.387     5.964    0.22E-03    0.73E-03    0.24E-06
   1      7    11.387     5.382    0.19E-03    0.60E-03    0.21E-06
  PAW_PBE Hf 20Jan2003                  :
 energy of atom  1       EATOM=  -75.9011
 kinetic energy error for atom=    0.0007 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)


 POSCAR: name
  positions in direct lattice
  No initial velocities read in

 METAGGA = SCAN     LMAXTAU =  0    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.675  0.468  0.210-  41 1.94  52 1.97  22 2.02  21 2.07  51 2.09  39 2.21  25 2.82  10 3.06
                            18 3.26  13 3.28  17 3.34   2 3.36  11 3.46   4 3.60  16 3.62  14 3.85
   2  0.374  0.680  0.128-  59 1.87  28 2.01  27 2.12  29 2.15  57 2.16  51 2.27  21 2.31  20 3.14
                             6 3.30   1 3.36  19 3.38   7 3.46   4 3.48  17 3.65   3 3.72
   3  0.492  0.895  0.820-  54 1.91  24 1.97  50 2.07  26 2.10  23 2.12  29 2.16  28 2.53  14 3.07
                            15 3.15   6 3.23   4 3.25  18 3.36   9 3.46   2 3.72  17 3.80
   4  0.420  0.700  0.505-  21 1.97  55 1.99  24 2.10  25 2.10  26 2.18  33 2.20  59 2.26  16 3.22
                             3 3.25  20 3.26   9 3.32   2 3.48  14 3.51   1 3.60  19 3.79
   5  0.264  0.273  0.410-  31 1.94  30 1.96  32 2.00  56 2.18  33 2.31  34 2.39  55 2.46  11 3.21
                             8 3.34  18 3.35   6 3.38  16 3.61  20 3.66   9 3.67  19 3.75
   6  0.237  0.114  0.050-  32 1.88  23 1.90  42 2.08  40 2.11  27 2.30  29 2.39   9 3.13   3 3.23
                            18 3.29   2 3.30   5 3.38  10 3.48  19 3.74   7 3.75  11 3.76
   7  0.076  0.634  0.031-  57 1.94  38 2.00  43 2.05  36 2.11  35 2.14  40 2.16  27 2.42  19 3.00
                            10 3.13   8 3.31  11 3.36   2 3.46  15 3.46  20 3.50  13 3.55   6 3.75
   8  0.027  0.508  0.680-  31 1.97  36 1.99  48 2.02  34 2.07  37 2.08  38 2.11  47 2.82  19 3.23
                            11 3.29   7 3.31   5 3.34  15 3.44  14 3.46   9 3.46  10 3.51  12 3.82
   9  0.181  0.037  0.717-  60 1.87  26 1.88  34 2.01  42 2.02  33 2.22  23 2.41  37 2.51   6 3.13
                            12 3.28  20 3.32   4 3.32   3 3.46   8 3.46  10 3.60  19 3.65   5 3.67
  10  0.918  0.328  0.986-  41 2.06  49 2.07  40 2.08  38 2.11  42 2.14  22 2.14  37 2.35   1 3.06
                             7 3.13  11 3.26  17 3.44  12 3.45   6 3.48   8 3.51   9 3.60  13 3.70
  11  0.977  0.461  0.326-  48 1.97  43 1.98  39 2.06  30 2.06  40 2.20  41 2.30  31 2.31   5 3.21
                            10 3.26   8 3.29   7 3.36  14 3.44   1 3.46  20 3.68   6 3.76
  12  0.879  0.084  0.646-  37 1.92  47 1.99  44 2.13  46 2.16  60 2.16  45 2.17  49 2.32  17 3.21
                             9 3.28  14 3.29  16 3.43  10 3.45  20 3.50  15 3.51  13 3.74   8 3.82
  13  0.828  0.023  0.242-  52 1.95  46 1.99  53 2.00  35 2.06  41 2.18  44 2.71  43 2.80  15 3.26
                             1 3.28  18 3.35  16 3.49   7 3.55  20 3.60  10 3.70  12 3.74
  14  0.728  0.746  0.582-  47 1.88  24 2.00  48 2.03  44 2.15  54 2.20  39 2.30  25 2.38   3 3.07
                            15 3.09  12 3.29  11 3.44   8 3.46   4 3.51  16 3.81   1 3.85
  15  0.777  0.837  0.912-  47 1.96  53 2.02  35 2.12  54 2.15  50 2.16  38 2.22  49 2.36  22 2.82
                            14 3.09   3 3.15  13 3.26  18 3.44   8 3.44   7 3.46  12 3.51  17 3.68
  16  0.582  0.265  0.525-  25 1.96  58 2.03  44 2.04  56 2.08  52 2.17  45 2.26  55 2.50  17 3.08
                             4 3.22  12 3.43  13 3.49  18 3.53  19 3.60   5 3.61   1 3.62  14 3.81
  17  0.623  0.335  0.858-  45 1.84  58 2.02  50 2.09  22 2.21  49 2.29  51 2.31  28 2.55  54 2.83
                            16 3.08  12 3.21   1 3.34  19 3.34  10 3.44  18 3.47   2 3.65  15 3.68
  18  0.521  0.137  0.153-  56 1.94  51 1.98  53 1.98  32 2.12  29 2.16  50 2.32  52 2.38   1 3.26
                             6 3.29   5 3.35  13 3.35   3 3.36  15 3.44  17 3.47  16 3.53
  19  0.308  0.453  0.805-  57 1.93  58 2.02  36 2.04  28 2.09  34 2.20  55 2.21  23 2.39   7 3.00
                             8 3.23  17 3.34   2 3.38  16 3.60   9 3.65   6 3.74   5 3.75   4 3.79
  20  0.139  0.849  0.376-  59 1.85  27 2.18  43 2.21  33 2.24  60 2.26  46 2.39  30 2.57  31 2.88
                             2 3.14   4 3.26   9 3.32   7 3.50  12 3.50  13 3.60   5 3.66  11 3.68
  21  0.514  0.688  0.311-   4 1.97   1 2.07   2 2.31
  22  0.723  0.508  0.002-   1 2.02  10 2.14  17 2.21  15 2.82
  23  0.329  0.142  0.874-   6 1.90   3 2.12  19 2.39   9 2.41
  24  0.535  0.865  0.603-   3 1.97  14 2.00   4 2.10
  25  0.606  0.522  0.519-  16 1.96   4 2.10  14 2.38   1 2.82
  26  0.329  0.835  0.729-   9 1.88   3 2.10   4 2.18
  27  0.182  0.865  0.142-   2 2.12  20 2.18   6 2.30   7 2.42
  28  0.420  0.621  0.906-   2 2.01  19 2.09   3 2.53  17 2.55
  29  0.450  0.902  0.055-   2 2.15  18 2.16   3 2.16   6 2.39
  30  0.103  0.210  0.365-   5 1.96  11 2.06  20 2.57
  31  0.126  0.505  0.490-   5 1.94   8 1.97  11 2.31  20 2.88
  32  0.316  0.247  0.192-   6 1.88   5 2.00  18 2.12
  33  0.283  0.980  0.489-   4 2.20   9 2.22  20 2.24   5 2.31
  34  0.199  0.290  0.668-   9 2.01   8 2.07  19 2.20   5 2.39
  35  0.927  0.898  0.035-  13 2.06  15 2.12   7 2.14
  36  0.130  0.644  0.807-   8 1.99  19 2.04   7 2.11
  37  0.961  0.275  0.725-  12 1.92   8 2.08  10 2.35   9 2.51
  38  0.942  0.574  0.903-   7 2.00  10 2.11   8 2.11  15 2.22
  39  0.790  0.636  0.333-  11 2.06   1 2.21  14 2.30
  40  0.076  0.361  0.099-  10 2.08   6 2.11   7 2.16  11 2.20
  41  0.850  0.299  0.195-   1 1.94  10 2.06  13 2.18  11 2.30
  42  0.086  0.086  0.923-   9 2.02   6 2.08  10 2.14
  43  0.022  0.682  0.256-  11 1.98   7 2.05  20 2.21  13 2.80
  44  0.729  0.021  0.523-  16 2.04  12 2.13  14 2.15  13 2.71
  45  0.718  0.345  0.686-  17 1.84  12 2.17  16 2.26
  46  0.929  0.077  0.412-  13 1.99  12 2.16  20 2.39
  47  0.829  0.859  0.708-  14 1.88  15 1.96  12 1.99   8 2.82
  48  0.894  0.527  0.532-  11 1.97   8 2.02  14 2.03
  49  0.817  0.138  0.901-  10 2.07  17 2.29  12 2.32  15 2.36
  50  0.604  0.069  0.904-   3 2.07  17 2.09  15 2.16  18 2.32
  51  0.526  0.390  0.100-  18 1.98   1 2.09   2 2.27  17 2.31
  52  0.673  0.239  0.302-  13 1.95   1 1.97  16 2.17  18 2.38
  53  0.694  0.945  0.123-  18 1.98  13 2.00  15 2.02
  54  0.651  0.692  0.797-   3 1.91  15 2.15  14 2.20  17 2.83
  55  0.357  0.490  0.574-   4 1.99  19 2.21   5 2.46  16 2.50
  56  0.475  0.166  0.365-  18 1.94  16 2.08   5 2.18
  57  0.261  0.509  0.017-  19 1.93   7 1.94   2 2.16
  58  0.487  0.280  0.728-  17 2.02  19 2.02  16 2.03
  59  0.297  0.667  0.314-  20 1.85   2 1.87   4 2.26
  60  0.076  0.898  0.622-   9 1.87  12 2.16  20 2.26

  LATTYP: Found a triclinic cell.
 ALAT       =    13.3740773175
 B/A-ratio  =     0.8409539309
 C/A-ratio  =     1.3935484075
 COS(alpha) =     0.0067163096
 COS(beta)  =     0.6343190127
 COS(gamma) =     0.7387955733

  Lattice vectors:

 A1 = (   5.5939210000,  -6.6389640000, -10.1734040000)
 A2 = (  -1.2039270000,  -9.9584460000,  -5.0867020000)
 A3 = (   8.3908820000,   6.6389640000, -15.2601060000)


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
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 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
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


 Routine SETGRP: Setting up the symmetry group for a
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell

  volume of cell :     675.5585

  direct lattice vectors                    reciprocal lattice vectors
     4.000887000 -9.958446000  0.000000000     0.024994456 -0.090375547 -0.025574821
     5.204814000  0.000000000  5.086702000     0.074983367  0.030125180  0.119866570
    -6.797848000 -3.319482000  5.086702000    -0.074983367 -0.030125180  0.076724463

  length of vectors
    10.732089429  7.277679988  9.116152446     0.097193281  0.144561497  0.111430135

  position of ions in fractional coordinates (direct lattice)
     0.674552860  0.468004020  0.209761180
     0.374398440  0.680423700  0.128229320
     0.492375920  0.894932070  0.819586940
     0.419592980  0.700424620  0.504709030
     0.264197910  0.273040320  0.410072500
     0.237187840  0.113551360  0.049571870
     0.076127980  0.633674240  0.030556090
     0.027134090  0.508047790  0.680308880
     0.180726900  0.036988250  0.716678190
     0.918437730  0.328202690  0.986206070
     0.976583100  0.461207560  0.326014370
     0.878873510  0.083991520  0.646231640
     0.828145230  0.022919720  0.241936550
     0.727681440  0.746102410  0.582342580
     0.777055610  0.836782390  0.912219060
     0.581571970  0.265442550  0.525224690
     0.622688880  0.334790090  0.858083680
     0.521387560  0.137162350  0.152773430
     0.307637830  0.452870020  0.804868460
     0.139469120  0.848745970  0.375886940
     0.514296690  0.688125280  0.310643120
     0.722523880  0.508198950  0.001510970
     0.329215610  0.142404370  0.873576740
     0.535269090  0.865020670  0.602883410
     0.606159120  0.521764680  0.519344720
     0.329114580  0.835369900  0.728590970
     0.182357310  0.865039110  0.142200510
     0.419681010  0.620858660  0.905738760
     0.449531410  0.902112550  0.055159600
     0.102715300  0.209832420  0.364586400
     0.126143200  0.504951940  0.490326770
     0.315899710  0.247311090  0.191626610
     0.282971370  0.979696920  0.488803550
     0.198958700  0.289644570  0.667732890
     0.927234430  0.898304870  0.035127270
     0.130136530  0.644350930  0.806635910
     0.961341400  0.275114550  0.725425190
     0.941971880  0.573764050  0.903326520
     0.790406860  0.636276430  0.333011990
     0.076299540  0.361412150  0.099093710
     0.850035730  0.299301640  0.195087130
     0.086104010  0.086134040  0.923154190
     0.021533430  0.682457120  0.255697870
     0.729149590  0.020562730  0.522513020
     0.718000240  0.345431010  0.685814920
     0.928619590  0.076823570  0.411853220
     0.828925700  0.859389000  0.707680650
     0.893874120  0.526661240  0.532251790
     0.817480460  0.137815400  0.900799680
     0.604147540  0.068941610  0.903790450
     0.525746840  0.390214500  0.100074070
     0.673467490  0.239323280  0.301685050
     0.694352870  0.944678350  0.123236380
     0.651208810  0.692387200  0.797017770
     0.357174190  0.489850660  0.574434980
     0.475029650  0.165552480  0.365025240
     0.260967260  0.508909130  0.017030900
     0.487008890  0.280358620  0.727917640
     0.297231380  0.666806520  0.314437900
     0.075690410  0.897785850  0.622319810

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60

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



 KPOINTS: Auto k-point

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      4 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.006249 -0.022594  0.042754      2.000000
 -0.006249  0.022594  0.055541      2.000000
 -0.031243 -0.037656 -0.017179      2.000000
 -0.043740  0.007531 -0.004392      2.000000



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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    192
   number of dos      NEDOS =    301   number of ions     NIONS =     60
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 302400
   max r-space proj   IRMAX =   8618   max aug-charges    IRDMAX= 240626
   dimension x,y,z NGX =    80 NGY =   54 NGZ =   70
   dimension x,y,z NGXF=   160 NGYF=  108 NGZF=  140
   support grid    NGXF=   320 NGYF=  216 NGZF=  280
   ions per type =              20  40
   NGX,Y,Z   is equivalent  to a cutoff of  12.39, 12.34, 12.77 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.78, 24.67, 25.53 a.u.

 SYSTEM =  HfO2_p21c
 POSCAR =  name

 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  =  500.0 eV  36.75 Ry    6.06 a.u.  19.57 13.27 16.62*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.2E-02   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  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.263E-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 = 178.49 16.00
  Ionic Valenz
   ZVAL   =   4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00
   NELECT =     320.0000    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  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 =  0.13E-06  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.26        75.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.276156  2.411586 22.158104  1.628575
  Thomas-Fermi vector in A             =   2.408828

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           32
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces
   (improved forces if not selfconsistent)
 use gradient corrections
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      500.00
  volume of cell :      675.56
      direct lattice vectors                 reciprocal lattice vectors
     4.000887000 -9.958446000  0.000000000     0.024994456 -0.090375547 -0.025574821
     5.204814000  0.000000000  5.086702000     0.074983367  0.030125180  0.119866570
    -6.797848000 -3.319482000  5.086702000    -0.074983367 -0.030125180  0.076724463

  length of vectors
    10.732089429  7.277679988  9.116152446     0.097193281  0.144561497  0.111430135



 k-points in units of 2pi/SCALE and weight: Auto k-point
   0.00624861 -0.02259389  0.04275405       0.250
  -0.00624861  0.02259389  0.05554146       0.250
  -0.03124307 -0.03765648 -0.01717923       0.250
  -0.04374030  0.00753130 -0.00439182       0.250

 k-points in reciprocal lattice and weights: Auto k-point
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250

 position of ions in fractional coordinates (direct lattice)
   0.67455286  0.46800402  0.20976118
   0.37439844  0.68042370  0.12822932
   0.49237592  0.89493207  0.81958694
   0.41959298  0.70042462  0.50470903
   0.26419791  0.27304032  0.41007250
   0.23718784  0.11355136  0.04957187
   0.07612798  0.63367424  0.03055609
   0.02713409  0.50804779  0.68030888
   0.18072690  0.03698825  0.71667819
   0.91843773  0.32820269  0.98620607
   0.97658310  0.46120756  0.32601437
   0.87887351  0.08399152  0.64623164
   0.82814523  0.02291972  0.24193655
   0.72768144  0.74610241  0.58234258
   0.77705561  0.83678239  0.91221906
   0.58157197  0.26544255  0.52522469
   0.62268888  0.33479009  0.85808368
   0.52138756  0.13716235  0.15277343
   0.30763783  0.45287002  0.80486846
   0.13946912  0.84874597  0.37588694
   0.51429669  0.68812528  0.31064312
   0.72252388  0.50819895  0.00151097
   0.32921561  0.14240437  0.87357674
   0.53526909  0.86502067  0.60288341
   0.60615912  0.52176468  0.51934472
   0.32911458  0.83536990  0.72859097
   0.18235731  0.86503911  0.14220051
   0.41968101  0.62085866  0.90573876
   0.44953141  0.90211255  0.05515960
   0.10271530  0.20983242  0.36458640
   0.12614320  0.50495194  0.49032677
   0.31589971  0.24731109  0.19162661
   0.28297137  0.97969692  0.48880355
   0.19895870  0.28964457  0.66773289
   0.92723443  0.89830487  0.03512727
   0.13013653  0.64435093  0.80663591
   0.96134140  0.27511455  0.72542519
   0.94197188  0.57376405  0.90332652
   0.79040686  0.63627643  0.33301199
   0.07629954  0.36141215  0.09909371
   0.85003573  0.29930164  0.19508713
   0.08610401  0.08613404  0.92315419
   0.02153343  0.68245712  0.25569787
   0.72914959  0.02056273  0.52251302
   0.71800024  0.34543101  0.68581492
   0.92861959  0.07682357  0.41185322
   0.82892570  0.85938900  0.70768065
   0.89387412  0.52666124  0.53225179
   0.81748046  0.13781540  0.90079968
   0.60414754  0.06894161  0.90379045
   0.52574684  0.39021450  0.10007407
   0.67346749  0.23932328  0.30168505
   0.69435287  0.94467835  0.12323638
   0.65120881  0.69238720  0.79701777
   0.35717419  0.48985066  0.57443498
   0.47502965  0.16555248  0.36502524
   0.26096726  0.50890913  0.01703090
   0.48700889  0.28035862  0.72791764
   0.29723138  0.66680652  0.31443790
   0.07569041  0.89778585  0.62231981

 position of ions in cartesian coordinates  (Angst):
   3.70875903 -7.41379669  3.44758960
   4.16772122 -4.15408157  4.11337693
   1.05646794 -7.62390311  8.72124728
   1.89338870 -5.85386657  6.13015575
  -0.30946046 -3.99222890  3.47479135
   1.20299342 -2.52657523  0.82975926
   3.39502035 -0.85954677  3.37874175
  -1.87178168 -2.52848645  6.04481625
  -3.95628453 -4.17875943  3.83367659
  -1.32127943-12.41990584  6.68600567
   4.09150206-10.80744890  4.00436337
  -0.43955062-10.89736869  3.71442761
   1.78796047 -9.05014358  1.34724492
   2.83601914 -9.17965204  6.75740379
   1.26308187-10.76636108  8.89664917
   0.13798523 -7.53502696  4.02188863
  -1.59929444 -9.04940692  6.06779339
   1.76138667 -5.69933851  1.47481691
  -1.88344504 -5.73534108  6.39774084
   2.42034281 -2.63664563  6.22934267
   3.52750232 -6.15277006  5.08043722
   5.52554606 -7.20023068  2.59274247
  -3.88009918 -6.17829814  5.16799314
   2.54551305 -7.33170896  7.46679062
   1.61043579 -7.76035831  5.29581327
   0.71184453 -5.69601438  7.95540289
   4.26530121 -2.28802746  5.12352779
  -1.24652428 -7.18595419  7.76534615
   6.11888583 -4.65973557  4.86935816
  -0.97531190 -2.23312276  2.92189736
  -0.20030124 -2.88382113  5.06268620
   1.24843870 -3.78197129  2.23274528
   2.90846449 -4.44052969  7.46982428
  -2.23558930 -4.19784678  4.86989384
   8.14648010 -9.35041834  4.74809113
  -1.60900002 -3.97357099  7.38073766
   0.34680819-11.98150228  5.08944750
   0.61438183-12.37915222  7.51351956
   4.21026411 -8.97665134  4.93048134
   1.51272488 -1.08876464  2.34245608
   3.63253361 -9.11262313  2.51480835
  -5.48265779 -3.92185585  5.13394846
   1.90001994 -1.06322398  4.77211486
  -0.52769379 -8.99566938  2.76246450
   0.00847640 -9.42671690  5.24564073
   1.31543885-10.61474739  2.48575321
   2.97869246-10.60394500  7.97121632
   2.69929638-10.66839739  5.38637503
  -2.13554883-11.13102334  5.28312540
  -3.36787581 -9.01648678  4.94799812
   3.45415927 -5.56781559  2.49395185
   1.88929137 -7.70812773  2.75194815
   6.85716029 -7.32375651  5.43216399
   0.79115380 -9.13071391  7.57615924
   0.07367347 -5.46372646  5.41370389
   0.28082372 -5.94225183  2.69889075
   3.57710441 -2.65536213  2.67530020
  -1.54059147 -7.26616124  5.12880087
   2.52229203 -4.00373360  4.99129795
   0.74520166 -2.81953827  7.73232450



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


 k-point   1 :   0.2500 0.2500 0.2500  plane waves:   17150
 k-point   2 :  -0.2500 0.2500 0.2500  plane waves:   17154
 k-point   3 :   0.2500-0.2500 0.2500  plane waves:   17136
 k-point   4 :  -0.2500-0.2500 0.2500  plane waves:   17147

 maximum and minimum number of plane-waves per node :      2169     2119

 maximum number of plane-waves:     17154
 maximum index in each direction:
   IXMAX=   19   IYMAX=   13   IZMAX=   16
   IXMIN=  -19   IYMIN=  -13   IZMIN=  -16


 real space projection operators:
  total allocation   :      29382.80 KBytes
  max/ min on nodes  :       3686.08       3644.30


 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 MPI-rank0    70248. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      13317. kBytes
   fftplans  :      12220. kBytes
   grid      :       7620. kBytes
   one-center:        124. kBytes
   wavefun   :       6967. kBytes

     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 27   NGZ = 33
  (NGX  =160   NGY  =108   NGZ  =140)
  gives a total of  34749 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1078
 Maximum index for augmentation-charges         7423 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.202
 Maximum number of real-space cells 2x 3x 3
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time    0.0086: real time    0.0086


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


    POTLOK:  cpu time    0.7425: real time    0.7462
    SETDIJ:  cpu time    0.5238: real time    0.5250
     EDDAV:  cpu time    3.7774: real time    3.7839
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    5.0485: real time    5.0600

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8611099E+03  (-0.1706359E+05)
 number of electron     320.0000000 magnetization
 augmentation part      320.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -4817.34678545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.93774932
  PAW double counting   =     15981.24210537   -16098.14758052
  entropy T*S    EENTRO =        -0.02222157
  eigenvalues    EBANDS =       667.38403424
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       861.10992659 eV

  energy without entropy =      861.13214817  energy(sigma->0) =      861.12103738


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




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


     EDDAV:  cpu time    4.2812: real time    4.3201
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.2827: real time    4.3216

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2574257E+04  (-0.2497538E+04)
 number of electron     320.0000000 magnetization
 augmentation part      320.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -4817.34678545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.93774932
  PAW double counting   =     15981.24210537   -16098.14758052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1906.89491662
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1713.14680270 eV

  energy without entropy =    -1713.14680270  energy(sigma->0) =    -1713.14680270


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




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


     EDDAV:  cpu time    4.1247: real time    4.1623
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    4.1266: real time    4.1641

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1771953E+03  (-0.1760921E+03)
 number of electron     320.0000000 magnetization
 augmentation part      320.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -4817.34678545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.93774932
  PAW double counting   =     15981.24210537   -16098.14758052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2084.09025679
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1890.34214286 eV

  energy without entropy =    -1890.34214286  energy(sigma->0) =    -1890.34214286


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




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


     EDDAV:  cpu time    4.2826: real time    4.3198
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    4.2845: real time    4.3217

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3944785E+01  (-0.3932303E+01)
 number of electron     320.0000000 magnetization
 augmentation part      320.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -4817.34678545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.93774932
  PAW double counting   =     15981.24210537   -16098.14758052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2088.03504208
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1894.28692816 eV

  energy without entropy =    -1894.28692816  energy(sigma->0) =    -1894.28692816


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




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


     EDDAV:  cpu time    4.1282: real time    4.1331
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.9895: real time    0.9907
    MIXING:  cpu time    0.0157: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time    5.1351: real time    5.1421

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9074758E-01  (-0.9059207E-01)
 number of electron     320.0000001 magnetization
 augmentation part       33.5426177 magnetization

 Broyden mixing:
  rms(total) = 0.12597E+02    rms(broyden)= 0.12597E+02
  rms(prec ) = 0.13585E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -4817.34678545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.93774932
  PAW double counting   =     15981.24210537   -16098.14758052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2088.12578966
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1894.37767574 eV

  energy without entropy =    -1894.37767574  energy(sigma->0) =    -1894.37767574


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




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


    POTLOK:  cpu time    0.7205: real time    0.7490
    SETDIJ:  cpu time    0.4749: real time    0.4750
    EDDIAG:  cpu time    0.8769: real time    0.8781
  RMM-DIIS:  cpu time    4.6265: real time    4.6323
    ORTHCH:  cpu time    0.0242: real time    0.0242
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.9743: real time    0.9753
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time    7.7105: real time    7.7470

 eigenvalue-minimisations  :  1569
 total energy-change (2. order) : 0.1877872E+03  (-0.3349325E+02)
 number of electron     320.0000001 magnetization
 augmentation part       29.9704023 magnetization

 Broyden mixing:
  rms(total) = 0.69567E+01    rms(broyden)= 0.69565E+01
  rms(prec ) = 0.70962E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7726
  1.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5660.50434172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.69848413
  PAW double counting   =     23059.85260496   -23188.54881947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1166.15099421
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1706.59044111 eV

  energy without entropy =    -1706.59044111  energy(sigma->0) =    -1706.59044111


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




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


    POTLOK:  cpu time    0.7187: real time    0.7478
    SETDIJ:  cpu time    0.4783: real time    0.4784
    EDDIAG:  cpu time    0.8708: real time    0.8717
  RMM-DIIS:  cpu time    4.8897: real time    4.8943
    ORTHCH:  cpu time    0.0226: real time    0.0225
       DOS:  cpu time    0.0064: real time    0.0064
    CHARGE:  cpu time    0.9742: real time    0.9760
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    7.9697: real time    8.0061

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.1491250E+02  (-0.1577880E+02)
 number of electron     320.0000001 magnetization
 augmentation part       27.7745891 magnetization

 Broyden mixing:
  rms(total) = 0.21858E+01    rms(broyden)= 0.21850E+01
  rms(prec ) = 0.24465E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6811
  1.6811  1.6811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5929.29178537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       504.39545662
  PAW double counting   =     32779.52179590   -32914.03507740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -919.15595140
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1721.50293644 eV

  energy without entropy =    -1721.50293644  energy(sigma->0) =    -1721.50293644


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




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


    POTLOK:  cpu time    0.7451: real time    0.7457
    SETDIJ:  cpu time    0.4759: real time    0.4775
    EDDIAG:  cpu time    0.8631: real time    0.8640
  RMM-DIIS:  cpu time    4.7916: real time    4.7964
    ORTHCH:  cpu time    0.0228: real time    0.0228
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.9721: real time    0.9730
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    7.8807: real time    7.8894

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) : 0.1636736E+01  (-0.6713393E+01)
 number of electron     320.0000001 magnetization
 augmentation part       29.5156632 magnetization

 Broyden mixing:
  rms(total) = 0.11350E+01    rms(broyden)= 0.11346E+01
  rms(prec ) = 0.13271E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4670
  2.1991  1.1010  1.1010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5593.42534511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.61967395
  PAW double counting   =     34918.69073875   -35051.59531128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1224.21858243
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1719.86620091 eV

  energy without entropy =    -1719.86620091  energy(sigma->0) =    -1719.86620091


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




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


    POTLOK:  cpu time    0.7444: real time    0.7458
    SETDIJ:  cpu time    0.4343: real time    0.4773
    EDDIAG:  cpu time    0.8619: real time    0.8628
  RMM-DIIS:  cpu time    5.0445: real time    5.0493
    ORTHCH:  cpu time    0.0224: real time    0.0224
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.9734: real time    0.9745
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    8.0914: real time    8.1426

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2239133E+01  (-0.5476922E+00)
 number of electron     320.0000001 magnetization
 augmentation part       29.2053679 magnetization

 Broyden mixing:
  rms(total) = 0.28863E+00    rms(broyden)= 0.28862E+00
  rms(prec ) = 0.35332E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4909
  2.3867  1.0168  1.2801  1.2801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5725.97441928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.38054459
  PAW double counting   =     37136.77858502   -37272.17002481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1108.70437875
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.62706802 eV

  energy without entropy =    -1717.62706802  energy(sigma->0) =    -1717.62706802


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




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


    POTLOK:  cpu time    0.7176: real time    0.7499
    SETDIJ:  cpu time    0.4755: real time    0.4763
    EDDIAG:  cpu time    0.8631: real time    0.8640
  RMM-DIIS:  cpu time    5.0617: real time    5.0662
    ORTHCH:  cpu time    0.0232: real time    0.0232
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.9719: real time    0.9730
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    8.1234: real time    8.1632

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.2589605E+00  (-0.6115495E+00)
 number of electron     320.0000001 magnetization
 augmentation part       28.7069979 magnetization

 Broyden mixing:
  rms(total) = 0.32198E+00    rms(broyden)= 0.32179E+00
  rms(prec ) = 0.39468E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  2.5552  1.9796  1.0495  1.0145  1.0145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5791.96838949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       498.66737029
  PAW double counting   =     37700.21643901   -37836.99027793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1044.87379561
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.88602852 eV

  energy without entropy =    -1717.88602852  energy(sigma->0) =    -1717.88602852


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




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


    POTLOK:  cpu time    0.7452: real time    0.7468
    SETDIJ:  cpu time    0.4706: real time    0.4716
    EDDIAG:  cpu time    0.8700: real time    0.8720
  RMM-DIIS:  cpu time    5.1469: real time    5.1522
    ORTHCH:  cpu time    0.0227: real time    0.0227
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.9818: real time    0.9837
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    8.2476: real time    8.2591

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) : 0.2172693E+00  (-0.1057677E+00)
 number of electron     320.0000001 magnetization
 augmentation part       28.8589130 magnetization

 Broyden mixing:
  rms(total) = 0.89624E-01    rms(broyden)= 0.89607E-01
  rms(prec ) = 0.10010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5833
  2.6212  2.6212  1.1967  1.0695  0.9956  0.9956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5749.04685692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       493.13098408
  PAW double counting   =     37658.17885474   -37794.89870412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1082.09566220
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.66875920 eV

  energy without entropy =    -1717.66875920  energy(sigma->0) =    -1717.66875920


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




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


    POTLOK:  cpu time    0.7186: real time    0.7454
    SETDIJ:  cpu time    0.4735: real time    0.4746
    EDDIAG:  cpu time    0.8638: real time    0.8646
  RMM-DIIS:  cpu time    5.2557: real time    5.2613
    ORTHCH:  cpu time    0.0228: real time    0.0228
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    0.9726: real time    0.9817
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    8.3204: real time    8.3639

 eigenvalue-minimisations  :  1878
 total energy-change (2. order) :-0.8432562E-02  (-0.2345520E-01)
 number of electron     320.0000001 magnetization
 augmentation part       28.9098139 magnetization

 Broyden mixing:
  rms(total) = 0.40431E-01    rms(broyden)= 0.40395E-01
  rms(prec ) = 0.42039E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7307
  3.6901  2.5130  1.9299  0.9803  0.9803  1.0883  0.9332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5743.54246777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       493.62605298
  PAW double counting   =     37591.10600874   -37727.89250435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1088.03690657
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.67719176 eV

  energy without entropy =    -1717.67719176  energy(sigma->0) =    -1717.67719176


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




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


    POTLOK:  cpu time    0.7189: real time    0.7477
    SETDIJ:  cpu time    0.4735: real time    0.4735
    EDDIAG:  cpu time    0.8798: real time    0.8808
  RMM-DIIS:  cpu time    5.6370: real time    5.6426
    ORTHCH:  cpu time    0.0284: real time    0.0284
       DOS:  cpu time    0.0011: real time    0.0012
    CHARGE:  cpu time    0.9724: real time    0.9742
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    8.7208: real time    8.7579

 eigenvalue-minimisations  :  2033
 total energy-change (2. order) :-0.3742004E-02  (-0.4339591E-02)
 number of electron     320.0000001 magnetization
 augmentation part       28.9092938 magnetization

 Broyden mixing:
  rms(total) = 0.33858E-01    rms(broyden)= 0.33855E-01
  rms(prec ) = 0.35638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7220
  4.2003  2.3656  2.1951  0.9742  0.9742  1.1209  0.9727  0.9727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5744.73629565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       493.98486134
  PAW double counting   =     37667.69985117   -37804.46074764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1087.23122820
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68093377 eV

  energy without entropy =    -1717.68093377  energy(sigma->0) =    -1717.68093377


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




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


    POTLOK:  cpu time    0.7497: real time    0.7504
    SETDIJ:  cpu time    0.4898: real time    0.4909
    EDDIAG:  cpu time    0.8698: real time    0.8717
  RMM-DIIS:  cpu time    5.1892: real time    5.1948
    ORTHCH:  cpu time    0.0231: real time    0.0231
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    0.9767: real time    0.9777
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    8.3114: real time    8.3216

 eigenvalue-minimisations  :  1852
 total energy-change (2. order) :-0.1949165E-02  (-0.1266845E-02)
 number of electron     320.0000001 magnetization
 augmentation part       28.9230357 magnetization

 Broyden mixing:
  rms(total) = 0.37526E-01    rms(broyden)= 0.37524E-01
  rms(prec ) = 0.44353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7518
  4.8148  2.4261  2.4261  1.0105  1.0105  1.0346  1.0346  1.0044  1.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5742.88633589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       493.90190823
  PAW double counting   =     37727.38579493   -37864.10722793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1089.03964749
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68288293 eV

  energy without entropy =    -1717.68288293  energy(sigma->0) =    -1717.68288293


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




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


    POTLOK:  cpu time    0.7188: real time    0.7486
    SETDIJ:  cpu time    0.4723: real time    0.4723
    EDDIAG:  cpu time    0.8655: real time    0.8665
  RMM-DIIS:  cpu time    5.2209: real time    5.2266
    ORTHCH:  cpu time    0.0226: real time    0.0226
       DOS:  cpu time    0.0042: real time    0.0043
    CHARGE:  cpu time    0.9757: real time    0.9766
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    8.2899: real time    8.3273

 eigenvalue-minimisations  :  1845
 total energy-change (2. order) : 0.1509389E-02  (-0.3721887E-03)
 number of electron     320.0000001 magnetization
 augmentation part       28.9138323 magnetization

 Broyden mixing:
  rms(total) = 0.17750E-01    rms(broyden)= 0.17750E-01
  rms(prec ) = 0.22061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  4.0642  2.6882  2.1318  2.1318  0.9886  0.9886  1.0788  1.0788  0.9646  0.9646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5745.13394041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       494.15733751
  PAW double counting   =     37782.65715803   -37919.36051405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1087.06403984
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68137354 eV

  energy without entropy =    -1717.68137354  energy(sigma->0) =    -1717.68137354


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




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


    POTLOK:  cpu time    0.7187: real time    0.7468
    SETDIJ:  cpu time    0.4656: real time    0.4656
    EDDIAG:  cpu time    0.8736: real time    0.8747
  RMM-DIIS:  cpu time    5.0694: real time    5.0747
    ORTHCH:  cpu time    0.0226: real time    0.0226
       DOS:  cpu time    0.0013: real time    0.0014
    CHARGE:  cpu time    0.9754: real time    0.9764
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    8.1361: real time    8.1717

 eigenvalue-minimisations  :  1845
 total energy-change (2. order) : 0.2436471E-03  (-0.4543779E-03)
 number of electron     320.0000001 magnetization
 augmentation part       28.9005741 magnetization

 Broyden mixing:
  rms(total) = 0.74648E-02    rms(broyden)= 0.74589E-02
  rms(prec ) = 0.76088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5837
  4.2232  2.7022  2.1480  2.1480  0.9885  0.9885  1.0895  1.0895  0.9568  0.9568
  0.1301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5746.73809417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       494.21284152
  PAW double counting   =     37779.69942358   -37916.42199576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1085.49593028
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68112990 eV

  energy without entropy =    -1717.68112990  energy(sigma->0) =    -1717.68112990


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




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


    POTLOK:  cpu time    0.7190: real time    0.7471
    SETDIJ:  cpu time    0.4715: real time    0.4716
    EDDIAG:  cpu time    0.8739: real time    0.8763
  RMM-DIIS:  cpu time    4.9353: real time    4.9408
    ORTHCH:  cpu time    0.0282: real time    0.0282
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.9743: real time    0.9752
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    8.0132: real time    8.0503

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.9387703E-04  (-0.1114559E-03)
 number of electron     320.0000001 magnetization
 augmentation part       28.8963316 magnetization

 Broyden mixing:
  rms(total) = 0.74063E-02    rms(broyden)= 0.74053E-02
  rms(prec ) = 0.75591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4522
  4.2255  2.7023  2.1473  2.1473  0.9886  0.9886  1.0894  1.0894  0.9570  0.9570
  0.0466  0.0877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5746.94116431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       494.15137857
  PAW double counting   =     37787.76165950   -37924.48642649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1085.22929625
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68122377 eV

  energy without entropy =    -1717.68122377  energy(sigma->0) =    -1717.68122377


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




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


    POTLOK:  cpu time    0.7188: real time    0.7504
    SETDIJ:  cpu time    0.4730: real time    0.4731
    EDDIAG:  cpu time    0.8704: real time    0.8715
  RMM-DIIS:  cpu time    3.8457: real time    3.8500
    ORTHCH:  cpu time    0.0222: real time    0.0222
       DOS:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    5.9359: real time    5.9730

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9441297E-05  (-0.1022384E-04)
 number of electron     320.0000001 magnetization
 augmentation part       28.8963316 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1220.71312998
  Ewald energy   TEWEN  =    -15275.91497308
  -Hartree energ DENC   =     -5746.94055233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       494.13271074
  PAW double counting   =     37787.80736646   -37924.53222055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1085.21116275
  atomic energy  EATOM  =     18812.26446832
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1717.68123322 eV

  energy without entropy =    -1717.68123322  energy(sigma->0) =    -1717.68123322


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -39.6514       2 -40.1308       3 -39.5839       4 -39.2750       5 -39.9684
       6 -40.1355       7 -40.0903       8 -39.8179       9 -38.8386      10 -40.4406
      11 -39.8591      12 -39.8919      13 -40.2562      14 -39.8988      15 -40.6711
      16 -39.6669      17 -39.8187      18 -40.0944      19 -39.7568      20 -41.0483
      21 -73.2084      22 -74.0857      23 -74.4494      24 -73.7724      25 -73.1135
      26 -73.5542      27 -74.4183      28 -73.2159      29 -74.3131      30 -73.4286
      31 -73.9668      32 -74.8152      33 -73.5612      34 -74.1515      35 -73.5403
      36 -74.0427      37 -73.8815      38 -75.3029      39 -73.0047      40 -74.9498
      41 -75.1540      42 -73.5462      43 -74.6172      44 -73.8746      45 -73.7377
      46 -73.2252      47 -75.7333      48 -74.0580      49 -73.5810      50 -74.5077
      51 -74.8403      52 -74.7042      53 -74.4554      54 -74.2185      55 -73.2123
      56 -73.9142      57 -74.4656      58 -74.0801      59 -75.0614      60 -74.1593



 E-fermi :   3.8897     XC(G=0): -11.9817     alpha+bet :-12.5596


 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6740      2.00000
      2     -16.4412      2.00000
      3     -16.2005      2.00000
      4     -15.9865      2.00000
      5     -15.8722      2.00000
      6     -15.7780      2.00000
      7     -15.6193      2.00000
      8     -15.5233      2.00000
      9     -15.4637      2.00000
     10     -15.3560      2.00000
     11     -15.2952      2.00000
     12     -15.2073      2.00000
     13     -15.1391      2.00000
     14     -15.0441      2.00000
     15     -15.0023      2.00000
     16     -14.9192      2.00000
     17     -14.8419      2.00000
     18     -14.7903      2.00000
     19     -14.7400      2.00000
     20     -14.6838      2.00000
     21     -14.6233      2.00000
     22     -14.5694      2.00000
     23     -14.5246      2.00000
     24     -14.4598      2.00000
     25     -14.3905      2.00000
     26     -14.3224      2.00000
     27     -14.2826      2.00000
     28     -14.2193      2.00000
     29     -14.1519      2.00000
     30     -14.1116      2.00000
     31     -14.0737      2.00000
     32     -13.9848      2.00000
     33     -13.8320      2.00000
     34     -13.7657      2.00000
     35     -13.7153      2.00000
     36     -13.5727      2.00000
     37     -13.4993      2.00000
     38     -13.4253      2.00000
     39     -13.3677      2.00000
     40     -13.2223      2.00000
     41      -2.8987      2.00000
     42      -2.7359      2.00000
     43      -2.6268      2.00000
     44      -2.5518      2.00000
     45      -2.4481      2.00000
     46      -2.3569      2.00000
     47      -2.2840      2.00000
     48      -2.2197      2.00000
     49      -2.1415      2.00000
     50      -2.0933      2.00000
     51      -2.0450      2.00000
     52      -1.9508      2.00000
     53      -1.9053      2.00000
     54      -1.8716      2.00000
     55      -1.8390      2.00000
     56      -1.7641      2.00000
     57      -1.7143      2.00000
     58      -1.6509      2.00000
     59      -1.6264      2.00000
     60      -1.5617      2.00000
     61      -1.5053      2.00000
     62      -1.4886      2.00000
     63      -1.4062      2.00000
     64      -1.3309      2.00000
     65      -1.3088      2.00000
     66      -1.2646      2.00000
     67      -1.1959      2.00000
     68      -1.1547      2.00000
     69      -1.0904      2.00000
     70      -1.0724      2.00000
     71      -1.0337      2.00000
     72      -0.9701      2.00000
     73      -0.9222      2.00000
     74      -0.8372      2.00000
     75      -0.7960      2.00000
     76      -0.7725      2.00000
     77      -0.7169      2.00000
     78      -0.6716      2.00000
     79      -0.6509      2.00000
     80      -0.5814      2.00000
     81      -0.5456      2.00000
     82      -0.5090      2.00000
     83      -0.4642      2.00000
     84      -0.4116      2.00000
     85      -0.3694      2.00000
     86      -0.3346      2.00000
     87      -0.2625      2.00000
     88      -0.1864      2.00000
     89      -0.1577      2.00000
     90      -0.0861      2.00000
     91      -0.0496      2.00000
     92      -0.0229      2.00000
     93       0.0210      2.00000
     94       0.0725      2.00000
     95       0.1372      2.00000
     96       0.1608      2.00000
     97       0.2383      2.00000
     98       0.3132      2.00000
     99       0.3348      2.00000
    100       0.3874      2.00000
    101       0.4773      2.00000
    102       0.5183      2.00000
    103       0.5366      2.00000
    104       0.5810      2.00000
    105       0.6283      2.00000
    106       0.7033      2.00000
    107       0.7706      2.00000
    108       0.8133      2.00000
    109       0.8425      2.00000
    110       0.8824      2.00000
    111       0.9466      2.00000
    112       0.9948      2.00000
    113       1.0248      2.00000
    114       1.0968      2.00000
    115       1.1259      2.00000
    116       1.1567      2.00000
    117       1.1632      2.00000
    118       1.2269      2.00000
    119       1.2768      2.00000
    120       1.3550      2.00000
    121       1.4029      2.00000
    122       1.4254      2.00000
    123       1.4755      2.00000
    124       1.5352      2.00000
    125       1.5861      2.00000
    126       1.6183      2.00000
    127       1.6489      2.00000
    128       1.6665      2.00000
    129       1.7373      2.00000
    130       1.7629      2.00000
    131       1.8223      2.00000
    132       1.8663      2.00000
    133       1.8939      2.00000
    134       1.9451      2.00000
    135       1.9738      2.00000
    136       2.0350      2.00000
    137       2.0896      2.00000
    138       2.1521      2.00000
    139       2.1969      2.00000
    140       2.2598      2.00000
    141       2.2889      2.00000
    142       2.3271      2.00000
    143       2.4041      2.00000
    144       2.4186      2.00000
    145       2.4906      2.00000
    146       2.5243      2.00000
    147       2.5916      2.00000
    148       2.6302      2.00000
    149       2.6960      2.00000
    150       2.7655      2.00000
    151       2.8058      2.00000
    152       2.8623      2.00000
    153       2.9470      2.00000
    154       3.0048      2.00000
    155       3.0706      2.00000
    156       3.1856      2.00000
    157       3.2135      2.00000
    158       3.2428      2.00000
    159       3.5306      2.00000
    160       3.6463      2.00000
    161       7.2786      0.00000
    162       7.5269      0.00000
    163       7.7456      0.00000
    164       7.8870      0.00000
    165       7.9805      0.00000
    166       8.0997      0.00000
    167       8.1456      0.00000
    168       8.2292      0.00000
    169       8.3383      0.00000
    170       8.4270      0.00000
    171       8.4916      0.00000
    172       8.5995      0.00000
    173       8.6606      0.00000
    174       8.7848      0.00000
    175       8.8164      0.00000
    176       8.8814      0.00000
    177       8.9412      0.00000
    178       9.0103      0.00000
    179       9.0583      0.00000
    180       9.1301      0.00000
    181       9.1640      0.00000
    182       9.2139      0.00000
    183       9.2627      0.00000
    184       9.3621      0.00000
    185       9.4068      0.00000
    186       9.4893      0.00000
    187       9.5644      0.00000
    188       9.6648      0.00000
    189       9.7803      0.00000
    190       9.8726      0.00000
    191       9.9080      0.00000
    192      10.0147      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6609      2.00000
      2     -16.4279      2.00000
      3     -16.2239      2.00000
      4     -16.0295      2.00000
      5     -15.8701      2.00000
      6     -15.7614      2.00000
      7     -15.6098      2.00000
      8     -15.5236      2.00000
      9     -15.4528      2.00000
     10     -15.3328      2.00000
     11     -15.2944      2.00000
     12     -15.2383      2.00000
     13     -15.1358      2.00000
     14     -15.0836      2.00000
     15     -14.9430      2.00000
     16     -14.9012      2.00000
     17     -14.8684      2.00000
     18     -14.7995      2.00000
     19     -14.7552      2.00000
     20     -14.7044      2.00000
     21     -14.6268      2.00000
     22     -14.5779      2.00000
     23     -14.5064      2.00000
     24     -14.4166      2.00000
     25     -14.3391      2.00000
     26     -14.3280      2.00000
     27     -14.2890      2.00000
     28     -14.2250      2.00000
     29     -14.1837      2.00000
     30     -14.1107      2.00000
     31     -14.0665      2.00000
     32     -13.9795      2.00000
     33     -13.8663      2.00000
     34     -13.7423      2.00000
     35     -13.7266      2.00000
     36     -13.5743      2.00000
     37     -13.5008      2.00000
     38     -13.4424      2.00000
     39     -13.3441      2.00000
     40     -13.2297      2.00000
     41      -2.9208      2.00000
     42      -2.8396      2.00000
     43      -2.5821      2.00000
     44      -2.5423      2.00000
     45      -2.3878      2.00000
     46      -2.3648      2.00000
     47      -2.2297      2.00000
     48      -2.1755      2.00000
     49      -2.1462      2.00000
     50      -2.0542      2.00000
     51      -2.0193      2.00000
     52      -1.9639      2.00000
     53      -1.9241      2.00000
     54      -1.8907      2.00000
     55      -1.8431      2.00000
     56      -1.7621      2.00000
     57      -1.7176      2.00000
     58      -1.6756      2.00000
     59      -1.6205      2.00000
     60      -1.5729      2.00000
     61      -1.5146      2.00000
     62      -1.4328      2.00000
     63      -1.4103      2.00000
     64      -1.3509      2.00000
     65      -1.2804      2.00000
     66      -1.2476      2.00000
     67      -1.2187      2.00000
     68      -1.1615      2.00000
     69      -1.1193      2.00000
     70      -1.0961      2.00000
     71      -1.0193      2.00000
     72      -0.9765      2.00000
     73      -0.9323      2.00000
     74      -0.8992      2.00000
     75      -0.8362      2.00000
     76      -0.7937      2.00000
     77      -0.7643      2.00000
     78      -0.6925      2.00000
     79      -0.6193      2.00000
     80      -0.5907      2.00000
     81      -0.5562      2.00000
     82      -0.5284      2.00000
     83      -0.4741      2.00000
     84      -0.3841      2.00000
     85      -0.3552      2.00000
     86      -0.2918      2.00000
     87      -0.2559      2.00000
     88      -0.1957      2.00000
     89      -0.1674      2.00000
     90      -0.1394      2.00000
     91      -0.0469      2.00000
     92      -0.0066      2.00000
     93       0.0265      2.00000
     94       0.1104      2.00000
     95       0.1417      2.00000
     96       0.2383      2.00000
     97       0.2714      2.00000
     98       0.3194      2.00000
     99       0.3700      2.00000
    100       0.4324      2.00000
    101       0.4484      2.00000
    102       0.5048      2.00000
    103       0.5793      2.00000
    104       0.6101      2.00000
    105       0.6487      2.00000
    106       0.6883      2.00000
    107       0.7131      2.00000
    108       0.7862      2.00000
    109       0.8226      2.00000
    110       0.8892      2.00000
    111       0.9331      2.00000
    112       0.9721      2.00000
    113       1.0206      2.00000
    114       1.0568      2.00000
    115       1.0783      2.00000
    116       1.1802      2.00000
    117       1.2148      2.00000
    118       1.2529      2.00000
    119       1.2788      2.00000
    120       1.3304      2.00000
    121       1.3712      2.00000
    122       1.4210      2.00000
    123       1.4589      2.00000
    124       1.5094      2.00000
    125       1.5393      2.00000
    126       1.6168      2.00000
    127       1.6556      2.00000
    128       1.6832      2.00000
    129       1.7414      2.00000
    130       1.7724      2.00000
    131       1.8062      2.00000
    132       1.8931      2.00000
    133       1.9124      2.00000
    134       1.9554      2.00000
    135       2.0017      2.00000
    136       2.0888      2.00000
    137       2.1263      2.00000
    138       2.1921      2.00000
    139       2.2174      2.00000
    140       2.2732      2.00000
    141       2.3016      2.00000
    142       2.3338      2.00000
    143       2.3724      2.00000
    144       2.4172      2.00000
    145       2.4548      2.00000
    146       2.5405      2.00000
    147       2.5687      2.00000
    148       2.6074      2.00000
    149       2.7109      2.00000
    150       2.7304      2.00000
    151       2.8042      2.00000
    152       2.8527      2.00000
    153       2.9407      2.00000
    154       2.9712      2.00000
    155       3.0580      2.00000
    156       3.1382      2.00000
    157       3.2539      2.00000
    158       3.2959      2.00000
    159       3.5417      2.00000
    160       3.6202      2.00000
    161       7.2993      0.00000
    162       7.5149      0.00000
    163       7.7665      0.00000
    164       7.8085      0.00000
    165       7.9916      0.00000
    166       8.0810      0.00000
    167       8.1247      0.00000
    168       8.2527      0.00000
    169       8.3951      0.00000
    170       8.4208      0.00000
    171       8.5056      0.00000
    172       8.6119      0.00000
    173       8.6643      0.00000
    174       8.7530      0.00000
    175       8.7988      0.00000
    176       8.8642      0.00000
    177       8.9174      0.00000
    178       8.9799      0.00000
    179       9.0627      0.00000
    180       9.0892      0.00000
    181       9.1723      0.00000
    182       9.2378      0.00000
    183       9.2775      0.00000
    184       9.4204      0.00000
    185       9.4314      0.00000
    186       9.5037      0.00000
    187       9.5983      0.00000
    188       9.6740      0.00000
    189       9.7620      0.00000
    190       9.8115      0.00000
    191       9.9108      0.00000
    192      10.1008      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6758      2.00000
      2     -16.4327      2.00000
      3     -16.1904      2.00000
      4     -16.0400      2.00000
      5     -15.8620      2.00000
      6     -15.7594      2.00000
      7     -15.6033      2.00000
      8     -15.4999      2.00000
      9     -15.4691      2.00000
     10     -15.3375      2.00000
     11     -15.2938      2.00000
     12     -15.2326      2.00000
     13     -15.1845      2.00000
     14     -15.0447      2.00000
     15     -14.9753      2.00000
     16     -14.8849      2.00000
     17     -14.8618      2.00000
     18     -14.8229      2.00000
     19     -14.7568      2.00000
     20     -14.6862      2.00000
     21     -14.6297      2.00000
     22     -14.5785      2.00000
     23     -14.4973      2.00000
     24     -14.4379      2.00000
     25     -14.3580      2.00000
     26     -14.3194      2.00000
     27     -14.2887      2.00000
     28     -14.2314      2.00000
     29     -14.1678      2.00000
     30     -14.1166      2.00000
     31     -14.0612      2.00000
     32     -13.9828      2.00000
     33     -13.8549      2.00000
     34     -13.7369      2.00000
     35     -13.7294      2.00000
     36     -13.5730      2.00000
     37     -13.5018      2.00000
     38     -13.4371      2.00000
     39     -13.3456      2.00000
     40     -13.2291      2.00000
     41      -2.9575      2.00000
     42      -2.8095      2.00000
     43      -2.7027      2.00000
     44      -2.5855      2.00000
     45      -2.4099      2.00000
     46      -2.3645      2.00000
     47      -2.2046      2.00000
     48      -2.1715      2.00000
     49      -2.1179      2.00000
     50      -2.0897      2.00000
     51      -2.0426      2.00000
     52      -1.9708      2.00000
     53      -1.9076      2.00000
     54      -1.8324      2.00000
     55      -1.7785      2.00000
     56      -1.7556      2.00000
     57      -1.7056      2.00000
     58      -1.6064      2.00000
     59      -1.5613      2.00000
     60      -1.5366      2.00000
     61      -1.4873      2.00000
     62      -1.4394      2.00000
     63      -1.3918      2.00000
     64      -1.3195      2.00000
     65      -1.2893      2.00000
     66      -1.2366      2.00000
     67      -1.1915      2.00000
     68      -1.1055      2.00000
     69      -1.0955      2.00000
     70      -1.0460      2.00000
     71      -1.0083      2.00000
     72      -1.0007      2.00000
     73      -0.9609      2.00000
     74      -0.9045      2.00000
     75      -0.8516      2.00000
     76      -0.8165      2.00000
     77      -0.7531      2.00000
     78      -0.6856      2.00000
     79      -0.6587      2.00000
     80      -0.5933      2.00000
     81      -0.5652      2.00000
     82      -0.5347      2.00000
     83      -0.4894      2.00000
     84      -0.4065      2.00000
     85      -0.3703      2.00000
     86      -0.3209      2.00000
     87      -0.2627      2.00000
     88      -0.2110      2.00000
     89      -0.1397      2.00000
     90      -0.1121      2.00000
     91      -0.0438      2.00000
     92      -0.0371      2.00000
     93       0.0275      2.00000
     94       0.0667      2.00000
     95       0.1322      2.00000
     96       0.1718      2.00000
     97       0.2073      2.00000
     98       0.2669      2.00000
     99       0.3282      2.00000
    100       0.3613      2.00000
    101       0.4647      2.00000
    102       0.4853      2.00000
    103       0.5367      2.00000
    104       0.5914      2.00000
    105       0.6291      2.00000
    106       0.7001      2.00000
    107       0.7579      2.00000
    108       0.8117      2.00000
    109       0.8523      2.00000
    110       0.8605      2.00000
    111       0.9018      2.00000
    112       0.9477      2.00000
    113       1.0118      2.00000
    114       1.0709      2.00000
    115       1.1200      2.00000
    116       1.1850      2.00000
    117       1.2222      2.00000
    118       1.2658      2.00000
    119       1.3044      2.00000
    120       1.3217      2.00000
    121       1.3788      2.00000
    122       1.4071      2.00000
    123       1.4861      2.00000
    124       1.5297      2.00000
    125       1.5641      2.00000
    126       1.6058      2.00000
    127       1.6497      2.00000
    128       1.6830      2.00000
    129       1.7262      2.00000
    130       1.7909      2.00000
    131       1.8390      2.00000
    132       1.8739      2.00000
    133       1.9097      2.00000
    134       1.9482      2.00000
    135       2.0238      2.00000
    136       2.0766      2.00000
    137       2.1156      2.00000
    138       2.2000      2.00000
    139       2.2311      2.00000
    140       2.2625      2.00000
    141       2.3191      2.00000
    142       2.3703      2.00000
    143       2.4023      2.00000
    144       2.4432      2.00000
    145       2.5025      2.00000
    146       2.5607      2.00000
    147       2.5869      2.00000
    148       2.6255      2.00000
    149       2.6782      2.00000
    150       2.7099      2.00000
    151       2.7843      2.00000
    152       2.8377      2.00000
    153       2.9322      2.00000
    154       2.9561      2.00000
    155       3.0778      2.00000
    156       3.1463      2.00000
    157       3.2366      2.00000
    158       3.2871      2.00000
    159       3.5657      2.00000
    160       3.6135      2.00000
    161       7.3191      0.00000
    162       7.5135      0.00000
    163       7.7775      0.00000
    164       7.8109      0.00000
    165       7.9909      0.00000
    166       8.0638      0.00000
    167       8.1315      0.00000
    168       8.2710      0.00000
    169       8.3477      0.00000
    170       8.4370      0.00000
    171       8.4790      0.00000
    172       8.5285      0.00000
    173       8.6316      0.00000
    174       8.7535      0.00000
    175       8.7623      0.00000
    176       8.8576      0.00000
    177       8.9814      0.00000
    178       8.9907      0.00000
    179       9.0356      0.00000
    180       9.1258      0.00000
    181       9.2180      0.00000
    182       9.2829      0.00000
    183       9.3276      0.00000
    184       9.3819      0.00000
    185       9.4588      0.00000
    186       9.4687      0.00000
    187       9.5795      0.00000
    188       9.7345      0.00000
    189       9.7648      0.00000
    190       9.8246      0.00000
    191       9.9297      0.00000
    192      10.0239      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6859      2.00000
      2     -16.4309      2.00000
      3     -16.2174      2.00000
      4     -15.9879      2.00000
      5     -15.8572      2.00000
      6     -15.7511      2.00000
      7     -15.6027      2.00000
      8     -15.5126      2.00000
      9     -15.4637      2.00000
     10     -15.3655      2.00000
     11     -15.3080      2.00000
     12     -15.2211      2.00000
     13     -15.1231      2.00000
     14     -15.0615      2.00000
     15     -14.9855      2.00000
     16     -14.9235      2.00000
     17     -14.8680      2.00000
     18     -14.7964      2.00000
     19     -14.7397      2.00000
     20     -14.7115      2.00000
     21     -14.6203      2.00000
     22     -14.5737      2.00000
     23     -14.5191      2.00000
     24     -14.4658      2.00000
     25     -14.3633      2.00000
     26     -14.3306      2.00000
     27     -14.2910      2.00000
     28     -14.1972      2.00000
     29     -14.1598      2.00000
     30     -14.1077      2.00000
     31     -14.0808      2.00000
     32     -13.9725      2.00000
     33     -13.8388      2.00000
     34     -13.7600      2.00000
     35     -13.7179      2.00000
     36     -13.5676      2.00000
     37     -13.4987      2.00000
     38     -13.4226      2.00000
     39     -13.3689      2.00000
     40     -13.2213      2.00000
     41      -2.9589      2.00000
     42      -2.7943      2.00000
     43      -2.7141      2.00000
     44      -2.5417      2.00000
     45      -2.4457      2.00000
     46      -2.3474      2.00000
     47      -2.2480      2.00000
     48      -2.1696      2.00000
     49      -2.0985      2.00000
     50      -2.0573      2.00000
     51      -2.0309      2.00000
     52      -1.9740      2.00000
     53      -1.9189      2.00000
     54      -1.8721      2.00000
     55      -1.8035      2.00000
     56      -1.7505      2.00000
     57      -1.6927      2.00000
     58      -1.6179      2.00000
     59      -1.5692      2.00000
     60      -1.5053      2.00000
     61      -1.4876      2.00000
     62      -1.4690      2.00000
     63      -1.3697      2.00000
     64      -1.3366      2.00000
     65      -1.3131      2.00000
     66      -1.2515      2.00000
     67      -1.2316      2.00000
     68      -1.1420      2.00000
     69      -1.1017      2.00000
     70      -1.0447      2.00000
     71      -1.0160      2.00000
     72      -0.9658      2.00000
     73      -0.9225      2.00000
     74      -0.8863      2.00000
     75      -0.8704      2.00000
     76      -0.7811      2.00000
     77      -0.7148      2.00000
     78      -0.6879      2.00000
     79      -0.6168      2.00000
     80      -0.5912      2.00000
     81      -0.5631      2.00000
     82      -0.5014      2.00000
     83      -0.4800      2.00000
     84      -0.4332      2.00000
     85      -0.3859      2.00000
     86      -0.3453      2.00000
     87      -0.2360      2.00000
     88      -0.1892      2.00000
     89      -0.1619      2.00000
     90      -0.1245      2.00000
     91      -0.0623      2.00000
     92      -0.0394      2.00000
     93       0.0357      2.00000
     94       0.0766      2.00000
     95       0.1090      2.00000
     96       0.1740      2.00000
     97       0.2377      2.00000
     98       0.3218      2.00000
     99       0.3494      2.00000
    100       0.3787      2.00000
    101       0.4377      2.00000
    102       0.4796      2.00000
    103       0.5568      2.00000
    104       0.5742      2.00000
    105       0.6299      2.00000
    106       0.6825      2.00000
    107       0.7040      2.00000
    108       0.7906      2.00000
    109       0.8149      2.00000
    110       0.8318      2.00000
    111       0.9226      2.00000
    112       0.9504      2.00000
    113       1.0245      2.00000
    114       1.0690      2.00000
    115       1.1194      2.00000
    116       1.1508      2.00000
    117       1.2082      2.00000
    118       1.2663      2.00000
    119       1.3208      2.00000
    120       1.3455      2.00000
    121       1.3804      2.00000
    122       1.4791      2.00000
    123       1.5197      2.00000
    124       1.5236      2.00000
    125       1.5450      2.00000
    126       1.6124      2.00000
    127       1.6506      2.00000
    128       1.7050      2.00000
    129       1.7415      2.00000
    130       1.7520      2.00000
    131       1.8473      2.00000
    132       1.8699      2.00000
    133       1.9146      2.00000
    134       1.9835      2.00000
    135       2.0114      2.00000
    136       2.0603      2.00000
    137       2.0778      2.00000
    138       2.1039      2.00000
    139       2.2007      2.00000
    140       2.2673      2.00000
    141       2.2894      2.00000
    142       2.3508      2.00000
    143       2.4430      2.00000
    144       2.4705      2.00000
    145       2.5157      2.00000
    146       2.5388      2.00000
    147       2.5680      2.00000
    148       2.6390      2.00000
    149       2.6952      2.00000
    150       2.7117      2.00000
    151       2.7514      2.00000
    152       2.8950      2.00000
    153       2.9464      2.00000
    154       3.0056      2.00000
    155       3.0799      2.00000
    156       3.1621      2.00000
    157       3.2045      2.00000
    158       3.2711      2.00000
    159       3.5214      2.00000
    160       3.6577      2.00000
    161       7.3107      0.00000
    162       7.5320      0.00000
    163       7.7786      0.00000
    164       7.8670      0.00000
    165       7.9729      0.00000
    166       8.0127      0.00000
    167       8.1572      0.00000
    168       8.2403      0.00000
    169       8.3676      0.00000
    170       8.4175      0.00000
    171       8.4928      0.00000
    172       8.5810      0.00000
    173       8.6865      0.00000
    174       8.7214      0.00000
    175       8.7978      0.00000
    176       8.8599      0.00000
    177       8.9351      0.00000
    178       8.9967      0.00000
    179       9.0611      0.00000
    180       9.1167      0.00000
    181       9.2072      0.00000
    182       9.2576      0.00000
    183       9.3145      0.00000
    184       9.4173      0.00000
    185       9.4473      0.00000
    186       9.5030      0.00000
    187       9.5920      0.00000
    188       9.6655      0.00000
    189       9.7923      0.00000
    190       9.8235      0.00000
    191       9.8918      0.00000
    192       9.9449      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
 -5.592  -0.001   0.001   0.009  -0.003  -6.991  -0.002   0.002
 -0.001  -5.611   0.005   0.001  -0.006  -0.002  -7.017   0.007
  0.001   0.005  -5.607   0.001   0.009   0.002   0.007  -7.010
  0.009   0.001   0.001  -5.616   0.001   0.012   0.001   0.002
 -0.003  -0.006   0.009   0.001  -5.608  -0.005  -0.008   0.012
 -6.991  -0.002   0.002   0.012  -0.005  -8.722  -0.003   0.003
 -0.002  -7.017   0.007   0.001  -0.008  -0.003  -8.756   0.009
  0.002   0.007  -7.010   0.002   0.012   0.003   0.009  -8.746
  0.012   0.001   0.002  -7.023   0.001   0.015   0.002   0.002
 -0.005  -0.008   0.012   0.001  -7.012  -0.006  -0.010   0.015
  0.001  -0.003   0.002   0.001   0.006   0.001  -0.004   0.003
  0.001  -0.005   0.004   0.002   0.010   0.002  -0.006   0.005
  0.014   0.008  -0.025   0.023  -0.030   0.018   0.009  -0.031
  0.023   0.009  -0.081  -0.007   0.031   0.029   0.012  -0.099
  0.023   0.023  -0.013   0.071   0.002   0.029   0.029  -0.016
 -0.018   0.005   0.034  -0.032   0.039  -0.022   0.007   0.041
 -0.032  -0.011   0.125   0.011  -0.043  -0.039  -0.014   0.154
 -0.030  -0.032   0.017  -0.081  -0.001  -0.038  -0.039   0.021
 total augmentation occupancy for first ion, spin component:           1
  5.963   0.997  -0.931   0.525   2.103  -3.782  -0.668   0.597  -0.362  -1.403   0.087  -0.013  -0.145  -0.250  -0.143   0.003
  0.997  14.866   0.984  -0.500  -2.161  -0.669  -9.701  -0.656   0.313   1.472   0.418   0.131  -0.647   0.045  -0.260   0.058
 -0.931   0.984   6.528  -0.527  -1.491   0.599  -0.656  -4.106   0.351   0.975  -0.243  -0.104   0.263   0.649   0.161  -0.005
  0.525  -0.500  -0.527   9.430  -0.216  -0.361   0.314   0.351  -6.037   0.118   0.060  -0.001  -0.262   0.012  -1.322  -0.009
  2.103  -2.161  -1.491  -0.216  16.211  -1.404   1.474   0.972   0.117 -10.661  -0.334   0.103   0.234  -0.259  -0.121  -0.021
 -3.782  -0.669   0.599  -0.361  -1.404   2.408   0.452  -0.389   0.247   0.946  -0.058   0.005   0.097   0.161   0.097  -0.002
 -0.668  -9.701  -0.656   0.314   1.474   0.452   6.382   0.440  -0.198  -1.009  -0.286  -0.088   0.453  -0.027   0.165  -0.035
  0.597  -0.656  -4.106   0.351   0.972  -0.389   0.440   2.599  -0.235  -0.644   0.160   0.079  -0.168  -0.405  -0.104   0.002
 -0.362   0.313   0.351  -6.037   0.117   0.247  -0.198  -0.235   3.899  -0.066  -0.033  -0.010   0.166   0.005   0.862   0.006
 -1.403   1.472   0.975   0.118 -10.661   0.946  -1.009  -0.644  -0.066   7.060   0.209  -0.053  -0.153   0.165   0.089   0.013
  0.087   0.418  -0.243   0.060  -0.334  -0.058  -0.286   0.160  -0.033   0.209   0.825  -0.674   0.036  -0.066  -0.049  -0.001
 -0.013   0.131  -0.104  -0.001   0.103   0.005  -0.088   0.079  -0.010  -0.053  -0.674   0.936  -0.043  -0.025   0.018   0.005
 -0.145  -0.647   0.263  -0.262   0.234   0.097   0.453  -0.168   0.166  -0.153   0.036  -0.043   0.547   0.067  -0.003  -0.007
 -0.250   0.045   0.649   0.012  -0.259   0.161  -0.027  -0.405   0.005   0.165  -0.066  -0.025   0.067   0.445   0.005  -0.005
 -0.143  -0.260   0.161  -1.322  -0.121   0.097   0.165  -0.104   0.862   0.089  -0.049   0.018  -0.003   0.005   0.473  -0.000
  0.003   0.058  -0.005  -0.009  -0.021  -0.002  -0.035   0.002   0.006   0.013  -0.001   0.005  -0.007  -0.005  -0.000   0.001
 -0.011   0.028   0.034   0.004  -0.035   0.007  -0.018  -0.022  -0.003   0.023  -0.010   0.016  -0.004   0.002  -0.000   0.000
  0.002  -0.011  -0.004   0.023   0.013  -0.001   0.007   0.002  -0.012  -0.008  -0.001   0.002  -0.000  -0.000  -0.006  -0.000


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


    CHARGE:  cpu time    0.4331: real time    0.4331
    FORLOC:  cpu time    0.1068: real time    0.1076
    FORNL :  cpu time    2.3977: real time    2.4399
    STRESS:  cpu time   18.5053: real time   18.5510
    FORCOR:  cpu time    0.9250: real time    0.9260
    FORHAR:  cpu time    0.1317: real time    0.1317
    MIXING:  cpu time    0.0187: real time    0.0187
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1220.71313  1220.71313  1220.71313
  Ewald   -5441.80983 -4694.07378 -5140.12029   -74.17616   -85.92474  -318.32082
  Hartree  1841.17937  2054.50291  1850.43371   -10.94293   -49.80400    28.97600
  E(xc)   -1642.33050 -1655.95801 -1649.56899     2.84182    -0.87444    11.19454
  Local   -1512.14962 -2441.71869 -1802.80030    80.23748   140.17855   254.58738
  n-local  -810.10171  -766.52819  -789.33731    -9.99920     2.70381   -40.72184
  augment   311.02538   307.09453   309.46943     1.02721    -0.63512     3.96938
  Kinetic  6070.23395  6030.37843  6047.90531     9.56052    -4.11401    46.43820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      36.76017    54.41033    46.69468    -1.45125     1.53005   -13.87716
  in kB      87.18166   129.04138   110.74269    -3.44184     3.62871   -32.91154
  external pressure =      108.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      675.56
      direct lattice vectors                 reciprocal lattice vectors
     4.000887000 -9.958446000  0.000000000     0.024994456 -0.090375547 -0.025574821
     5.204814000  0.000000000  5.086702000     0.074983367  0.030125180  0.119866570
    -6.797848000 -3.319482000  5.086702000    -0.074983367 -0.030125180  0.076724463

  length of vectors
    10.732089429  7.277679988  9.116152446     0.097193281  0.144561497  0.111430135


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.303E+02 -.134E+02 -.521E+02   0.303E+02 0.133E+02 0.546E+02   0.851E+00 0.134E+01 0.376E+01   -.660E-03 -.193E-02 0.245E-02
   -.137E+02 0.333E+02 -.291E+02   0.148E+02 -.328E+02 0.275E+02   0.234E+01 -.267E+01 -.276E+00   0.900E-04 0.242E-03 -.841E-03
   0.108E+02 -.107E+02 -.121E+02   -.109E+02 0.115E+02 0.110E+02   -.174E+01 0.219E+01 0.999E+00   -.151E-02 -.710E-03 -.923E-03
   -.114E+02 -.249E+02 0.603E+01   0.122E+02 0.229E+02 -.577E+01   -.425E+00 0.157E+01 0.875E+00   0.211E-02 -.992E-03 -.967E-03
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   0.342E+02 -.196E+02 0.186E+02   -.469E+02 0.151E+02 -.251E+02   0.122E+02 0.347E+01 0.535E+01   -.602E-02 -.514E-02 -.213E-02
   -.315E+02 -.274E+02 -.487E+02   0.351E+02 0.389E+02 0.500E+02   -.267E+01 -.126E+02 -.781E+00   -.269E-02 0.607E-02 0.602E-02
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   0.179E+02 0.756E+01 -.294E+02   -.781E+01 -.889E+01 0.385E+02   -.994E+01 0.959E+00 -.755E+01   0.480E-02 0.889E-03 0.409E-02
   -.627E+02 0.173E+02 0.261E+02   0.685E+02 -.227E+02 -.234E+02   -.538E+01 0.673E+01 -.386E+01   0.536E-02 0.257E-02 -.279E-02
   -.333E+01 0.232E+02 0.272E+02   0.812E+01 -.280E+02 -.315E+02   -.413E+01 0.494E+01 0.559E+01   0.524E-02 0.112E-02 -.162E-02
   0.153E+02 0.548E+02 -.238E+02   -.639E+00 -.590E+02 0.250E+02   -.166E+02 0.336E+01 -.845E+00   0.166E-02 0.350E-02 0.391E-02
   -.629E+02 -.201E+01 -.501E+02   0.782E+02 0.393E+01 0.611E+02   -.155E+02 -.339E+01 -.103E+02   0.667E-02 0.309E-02 0.241E-02
   -.231E+02 -.793E+01 0.169E+02   0.248E+02 0.754E+01 -.126E+02   -.106E+01 -.141E+01 -.317E+01   0.323E-02 0.388E-02 0.322E-02
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   0.775E+02 0.484E+01 0.314E+02   -.874E+02 -.657E+01 -.326E+02   0.840E+01 0.196E+01 0.200E+01   -.203E-02 -.246E-02 -.270E-02
   0.409E+02 0.179E+02 -.148E+02   -.538E+02 -.293E+02 0.142E+02   0.110E+02 0.109E+02 0.129E+01   -.393E-02 -.810E-02 0.823E-03
   0.441E+01 -.190E+02 0.471E+02   -.124E+02 0.239E+02 -.547E+02   0.792E+01 -.622E+01 0.680E+01   -.390E-02 0.205E-02 -.694E-03
   0.478E+02 0.447E+01 0.157E+02   -.598E+02 -.129E+02 -.240E+02   0.703E+01 0.830E+01 0.839E+01   -.598E-02 0.272E-02 -.851E-03
   0.138E+02 -.259E+02 0.559E+02   -.269E+02 0.284E+02 -.669E+02   0.139E+02 0.727E+00 0.855E+01   -.283E-02 0.399E-02 -.104E-01
 -----------------------------------------------------------------------------------------------
   0.387E+02 -.225E+02 0.112E+01   -.817E-13 -.270E-12 -.128E-12   -.387E+02 0.225E+02 -.109E+01   -.426E-03 -.105E-01 -.298E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.70876     -7.41380      3.44759         0.748721      1.048689      5.852722
      4.16772     -4.15408      4.11338         3.183797     -1.801300     -1.885858
      1.05647     -7.62390      8.72125        -1.682593      2.756820     -0.393391
      1.89339     -5.85387      6.13016         0.414498     -0.757657      0.965271
     -0.30946     -3.99223      3.47479        -3.116362     -2.126502      0.811574
      1.20299     -2.52658      0.82976        -2.275861      2.486317     -1.142835
      3.39502     -0.85955      3.37874         1.433437      0.116484      3.538079
     -1.87178     -2.52849      6.04482        -0.467763     -0.248604     -2.068961
     -3.95628     -4.17876      3.83368         0.707415     -0.421730      1.429688
     -1.32128    -12.41991      6.68601         0.367707      1.299220     -4.541515
      4.09150    -10.80745      4.00436        -1.523810      0.438982      0.542898
     -0.43955    -10.89737      3.71443         2.523472      0.911225     -0.010080
      1.78796     -9.05014      1.34724        -0.130595     -2.705221     -0.242503
      2.83602     -9.17965      6.75740         1.324190      4.479189     -5.076613
      1.26308    -10.76636      8.89665        -1.408372     -1.513279      3.017194
      0.13799     -7.53503      4.02189         0.397284      0.241008      0.658754
     -1.59929     -9.04941      6.06779        -0.783560     -0.695761      2.252351
      1.76139     -5.69934      1.47482        -1.447768     -0.034704     -0.343260
     -1.88345     -5.73534      6.39774         2.536689     -0.936523     -1.953496
      2.42034     -2.63665      6.22934         0.893544      2.465887      3.400972
      3.52750     -6.15277      5.08044         2.431896      0.714955     -1.805337
      5.52555     -7.20023      2.59274        -0.727216     -0.999227      0.169577
     -3.88010     -6.17830      5.16799         0.671692      0.482660      1.503593
      2.54551     -7.33171      7.46679         1.193153      0.517961      1.211484
      1.61044     -7.76036      5.29581         0.159242      1.281852     -0.424705
      0.71184     -5.69601      7.95540        -0.506994     -0.984979     -1.225534
      4.26530     -2.28803      5.12353         0.936550     -1.048797      0.584782
     -1.24652     -7.18595      7.76535         1.193609     -1.242866     -2.196123
      6.11889     -4.65974      4.86936        -0.511433      1.017928      2.010636
     -0.97531     -2.23312      2.92190         0.676433     -0.856811     -2.108871
     -0.20030     -2.88382      5.06269         3.616592      1.356562      0.664333
      1.24844     -3.78197      2.23275         0.142754     -0.369195      1.598748
      2.90846     -4.44053      7.46982         0.442795      1.312107     -1.140076
     -2.23559     -4.19785      4.86989         0.668319      0.081541      1.290867
      8.14648     -9.35042      4.74809        -2.018128     -0.891614      0.359191
     -1.60900     -3.97357      7.38074        -0.090531     -1.451479      0.723419
      0.34681    -11.98150      5.08945         0.639499     -1.803253      1.113504
      0.61438    -12.37915      7.51352        -1.882626      1.694465      0.128559
      4.21026     -8.97665      4.93048         0.648311      1.602048     -0.127759
      1.51272     -1.08876      2.34246         0.744086      0.957428      1.068110
      3.63253     -9.11262      2.51481         1.354852     -3.756104     -2.301906
     -5.48266     -3.92186      5.13395         0.391915     -0.232446     -0.002799
      1.90002     -1.06322      4.77211         0.759075     -0.997196      2.195615
     -0.52769     -8.99567      2.76246        -0.325574      1.174685     -0.934544
      0.00848     -9.42672      5.24564        -1.114149     -0.823182     -2.520495
      1.31544    -10.61475      2.48575        -1.569560     -0.702912     -0.966448
      2.97869    -10.60395      7.97122        -1.562847     -3.189432     -0.276367
      2.69930    -10.66840      5.38638        -1.652875     -0.574239      1.063289
     -2.13555    -11.13102      5.28313         0.999259      1.512967      0.068489
     -3.36788     -9.01649      4.94800        -0.343941      0.449275     -0.690470
      3.45416     -5.56782      2.49395         0.415715      0.483514      0.262424
      1.88929     -7.70813      2.75195        -0.910670      1.487496     -0.248461
      6.85716     -7.32376      5.43216        -1.373891      0.274126     -1.104831
      0.79115     -9.13071      7.57616         1.604575     -2.919377      0.419696
      0.07367     -5.46373      5.41370         0.730152      0.034018     -1.501222
      0.28082     -5.94225      2.69889        -1.470895      0.226000      0.781234
      3.57710     -2.65536      2.67530        -1.861230     -0.512525      0.692791
     -1.54059     -7.26616      5.12880        -0.047612     -1.319955     -0.768206
      2.52229     -4.00373      4.99130        -4.917939     -0.185760      0.044325
      0.74520     -2.81954      7.73232         0.773564      3.197221     -2.421509
 -----------------------------------------------------------------------------------
    total drift:                               -0.017681     -0.009829      0.035063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1717.68123322 eV

  energy  without entropy=    -1717.68123322  energy(sigma->0) =    -1717.68123322



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


    POTLOK:  cpu time    1.1630: real time    1.1651


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


     LOOP+:  cpu time  151.0311: real time  151.7021
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    70248. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      13317. kBytes
   fftplans  :      12220. kBytes
   grid      :       7620. kBytes
   one-center:        124. kBytes
   wavefun   :       6967. kBytes



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

                  Total CPU time used (sec):      162.750
                            User time (sec):      155.902
                          System time (sec):        6.847
                         Elapsed time (sec):      164.237

                   Maximum memory used (kb):      839448.
                   Average memory used (kb):           0.

                          Minor page faults:       155034
                          Major page faults:            0
                 Voluntary context switches:         2423
