 vasp.6.3.2 27Jun22 (build Aug 12 2022 00:53:59) complex

 executed on               tv2STD date 2022.09.21  10:45:26
 running   32 mpi-ranks, with    1 threads/rank
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   SYSTEM = HfO2_p21c
   NWRITE = 2    write-flag
   ISTART = 0    job   : 0-new, 1-cont, 2-samecut
   ICHARG = 2    charge: 0-wave, 1-file, 2-atom, >10-const
   INIWAV = 1    electr: 0-lowe 1-rand  2-diag
   ENCUT = 500
   PREC = Accurate      normal | accurate
   ADDGRID = True
   NELM = 100
   LREAL = Auto      real-space projection (.FALSE., .TRUE., On, Auto)
   ALGO = Fast     Normal, Fast, Very_Fast
   LWAVE = .F.
   LCHARG = .F.
   NSW = 0
   IBRION = 2     ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
   EDIFFG = -0.002
   ISIF = 3     (1:force\=y stress\=trace only ions\=y shape\=n volume\=n)
   ISYM = 1     (1-use symmetry, 0-no symmetry)
   ISMEAR = 0     (-1-Fermi, 1-Methfessel/Paxton)
   SIGMA = 0.05   broadening in eV
   NPAR = 4
   KPAR = 2
   METAGGA = SCAN

 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
 WARNING: For meta-GGA calculations it is strongly recommended to include
     aspherical contributions to the potential inside the PAW spheres (set
     LASPH = .TRUE.)


 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  0.877  0.878  0.740-  34 1.99  89 2.01  35 2.05  76 2.09  68 2.23  64 2.34  87 2.35  77 2.70
                             7 3.19  14 3.24  32 3.42   6 3.44  26 3.46  30 3.63   3 3.63   5 3.65
   2  0.854  0.362  0.260-  80 1.89  37 1.99  74 2.01  38 2.07  78 2.13  39 2.45  81 2.54  28 3.33
                            10 3.33  27 3.37  25 3.39  29 3.46   6 3.64   3 3.74  21 3.86   9 3.86
   3  0.870  0.130  0.983-  95 1.98  81 2.19  76 2.19  64 2.28  82 2.28  38 2.30  65 2.32  42 2.51
                            25 3.37  20 3.43  32 3.48  18 3.56   1 3.63  29 3.63   4 3.69  31 3.70
   4  0.879  0.896  0.252-  40 1.84  42 1.93  75 1.93  82 2.13  36 2.30  85 2.36  41 2.66  47 2.86
                            29 3.14  21 3.30  26 3.44  12 3.51  20 3.55  24 3.57   3 3.69   6 3.71
   5  0.897  0.631  0.993-  36 1.92  77 1.98  57 2.01  68 2.15  39 2.28  93 2.33  78 2.69  85 2.72
                            17 3.11  21 3.17  14 3.35  30 3.37  24 3.50   1 3.65  20 3.76  25 3.81
   6  0.866  0.130  0.524-  94 2.01  87 2.06  33 2.07  37 2.10  47 2.14  35 2.14  40 2.29  31 3.25
                             1 3.44  32 3.47  26 3.49  29 3.53  12 3.57  28 3.63   2 3.64  18 3.67
   7  0.878  0.636  0.552-  34 1.89  41 1.98  43 1.98  71 2.02  90 2.13  89 2.16  80 2.72   9 3.14
                             1 3.19  31 3.29  30 3.45  26 3.51  27 3.53  14 3.54  21 3.79
   8  0.342  0.349  0.250-  70 2.00  72 2.06  45 2.12  84 2.13  46 2.16  44 2.19  52 2.40  10 3.42
                            17 3.43  29 3.51  21 3.51  22 3.52  23 3.60  19 3.61   9 3.61  28 3.64
   9  0.115  0.403  0.524-  43 1.91  60 1.99  74 2.11  71 2.11  44 2.11  54 2.45  45 2.83  33 2.85
                             7 3.14  31 3.35  15 3.49  16 3.51   8 3.61  19 3.65  21 3.65  18 3.70
  10  0.123  0.134  0.244-  38 1.87  72 2.07  47 2.08  45 2.14  73 2.15  74 2.45  42 2.58  48 2.84
                             2 3.33   8 3.42  19 3.55  23 3.55  20 3.64  12 3.65  11 3.69   3 3.72
  11  0.381  0.842  0.254-  86 1.95  48 1.97  51 1.99  50 2.29  49 2.31  73 2.33  69 2.47  27 3.16
                            12 3.36  22 3.39  20 3.57  24 3.67  10 3.69  19 3.76  26 3.77  15 3.78
  12  0.139  0.873  0.481-  49 1.99  75 2.01  53 2.04  48 2.17  35 2.19  47 2.24  61 2.37  34 2.82
                            15 3.27  11 3.36  13 3.40   4 3.51   6 3.57  19 3.60  10 3.65  21 3.74
  13  0.378  0.839  0.717-  56 1.91  58 1.96  92 2.03  53 2.05  55 2.20  61 2.44  67 2.77  30 3.00
                            15 3.15  14 3.38  12 3.40  19 3.57  18 3.64  26 3.69
  14  0.139  0.657  0.777-  54 1.90  55 2.09  34 2.11  68 2.13  53 2.14  59 2.28  57 2.30   1 3.24
                            20 3.28  15 3.34   5 3.35  13 3.38  22 3.54   7 3.54  16 3.56  17 3.58
  15  0.353  0.608  0.528-  49 1.91  56 2.06  54 2.09  44 2.11  53 2.18  79 2.19  66 2.20  28 3.09
                            13 3.15  12 3.27  14 3.34  16 3.46   9 3.49  11 3.78
  16  0.371  0.365  0.758-  96 1.85  66 2.06  60 2.13  62 2.18  54 2.23  59 2.23  63 2.34  32 3.21
                            17 3.45  15 3.46   9 3.51  14 3.56  18 3.65  23 3.67  19 3.78  25 3.79
  17  0.124  0.392  0.992-  57 1.88  72 2.06  65 2.08  39 2.13  59 2.18  62 2.23  70 2.52   5 3.11
                             8 3.43  16 3.45  21 3.47  14 3.58  23 3.60  18 3.61  22 3.65  10 3.76
  18  0.138  0.134  0.759-  61 1.99  67 2.00  33 2.05  60 2.22  64 2.32  62 2.35  65 2.36  35 2.87
                            23 3.41  19 3.44  31 3.49   3 3.56  17 3.61  13 3.64  16 3.65   6 3.67
  19  0.359  0.108  0.502-  45 1.95  63 2.01  83 2.09  48 2.09  61 2.13  58 2.41  60 2.66  26 3.23
                            18 3.44  10 3.55  13 3.57  12 3.60   8 3.61   9 3.65  32 3.70  11 3.76
  20  0.129  0.875  0.007-  69 2.01  42 2.01  55 2.15  68 2.16  64 2.17  73 2.19  67 2.35  36 2.61
                            14 3.28   3 3.43  22 3.48   4 3.55  11 3.57  10 3.64  21 3.70  18 3.74
  21  0.085  0.618  0.242-  36 1.93  39 2.02  71 2.04  70 2.05  75 2.21  69 2.29   5 3.17   4 3.30
                            17 3.47   8 3.51  22 3.60   9 3.65  20 3.70  12 3.74   7 3.79   2 3.86
  22  0.373  0.603  0.034-  50 1.96  52 1.99  91 2.06  59 2.13  70 2.17  69 2.19  55 2.49  25 3.18
                            11 3.39  20 3.48   8 3.52  14 3.54  21 3.60  17 3.65  30 3.78  16 3.79
  23  0.374  0.107  0.999-  88 1.94  62 2.01  46 2.05  67 2.10  73 2.33  51 2.34  72 2.68  24 3.17
                            18 3.41  32 3.54  10 3.55  17 3.60   8 3.60  16 3.67  20 3.75  11 3.81
  24  0.630  0.889  0.007-  51 2.00  92 2.03  77 2.06  85 2.13  88 2.23  82 2.33  76 2.39  23 3.17
                            30 3.25   5 3.50   4 3.57  32 3.60  29 3.66  11 3.67   1 3.69   3 3.79
  25  0.643  0.401  0.001-  52 1.91  81 2.03  78 2.12  96 2.23  93 2.29  91 2.41  95 2.45  22 3.18
                             3 3.37   2 3.39  30 3.52  31 3.60  16 3.79   5 3.81  29 3.86  32 3.86
  26  0.641  0.913  0.494-  58 1.90  87 1.98  83 2.04  86 2.13  41 2.20  40 2.22  89 2.26  19 3.23
                            29 3.35   4 3.44   1 3.46  27 3.47   6 3.49  32 3.50   7 3.51  13 3.69
  27  0.653  0.650  0.287-  86 1.95  85 2.05  50 2.07  79 2.09  41 2.16  80 2.18  78 2.23  11 3.16
                            28 3.31   2 3.37  26 3.47   7 3.53   4 3.74  24 3.80
  28  0.604  0.405  0.475-  66 1.90  84 1.93  79 2.00  94 2.09  80 2.19  37 2.50  90 2.58  15 3.09
                            27 3.31   2 3.33  31 3.58  29 3.60   6 3.63   8 3.64  16 3.81
  29  0.644  0.133  0.258-  83 1.97  82 2.04  40 2.14  81 2.15  37 2.15  46 2.16  84 2.23   4 3.14
                            26 3.35   2 3.46   8 3.51   6 3.53  28 3.60   3 3.63  24 3.66  25 3.86
  30  0.634  0.665  0.788-  77 1.93  91 1.95  56 2.06  90 2.20  93 2.22  89 2.28  92 2.34  13 3.00
                            24 3.25   5 3.37   7 3.45  25 3.52  31 3.57   1 3.63  22 3.78
  31  0.858  0.374  0.721-  43 1.87  33 1.97  93 2.13  94 2.21  90 2.23  95 2.28  65 2.55  57 2.92
                             6 3.25   7 3.29   9 3.35  18 3.49  30 3.57  28 3.58  25 3.60   3 3.70
  32  0.616  0.129  0.755-  88 1.88  63 1.92  87 2.15  76 2.16  96 2.22  95 2.27  94 2.68  16 3.21
                             1 3.42   6 3.47   3 3.48  26 3.50  23 3.54  24 3.60  19 3.70  31 3.86
  33  0.979  0.222  0.651-  31 1.97  18 2.05   6 2.07   9 2.85
  34  0.989  0.734  0.644-   7 1.89   1 1.99  14 2.11  12 2.82
  35  0.989  0.970  0.617-   1 2.05   6 2.14  12 2.19  18 2.87
  36  0.976  0.730  0.120-   5 1.92  21 1.93   4 2.30  20 2.61
  37  0.773  0.238  0.367-   2 1.99   6 2.10  29 2.15  28 2.50
  38  0.967  0.211  0.160-  10 1.87   2 2.07   3 2.30
  39  0.000  0.487  0.142-  21 2.02  17 2.13   5 2.28   2 2.45
  40  0.783  0.003  0.373-   4 1.84  29 2.14  26 2.22   6 2.29
  41  0.775  0.743  0.416-   7 1.98  27 2.16  26 2.20   4 2.66
  42  0.997  0.968  0.136-   4 1.93  20 2.01   3 2.51  10 2.58
  43  0.968  0.473  0.632-  31 1.87   9 1.91   7 1.98
  44  0.278  0.462  0.425-  15 2.11   9 2.11   8 2.19
  45  0.263  0.212  0.364-  19 1.95   8 2.12  10 2.14   9 2.83
  46  0.461  0.190  0.150-  23 2.05   8 2.16  29 2.16
  47  0.028  0.056  0.398-  10 2.08   6 2.14  12 2.24   4 2.86
  48  0.302  0.956  0.396-  11 1.97  19 2.09  12 2.17  10 2.84
  49  0.273  0.733  0.404-  15 1.91  12 1.99  11 2.31
  50  0.500  0.666  0.152-  22 1.96  27 2.07  11 2.29
  51  0.480  0.941  0.133-  11 1.99  24 2.00  23 2.34
  52  0.468  0.426  0.077-  25 1.91  22 1.99   8 2.40
  53  0.226  0.763  0.632-  12 2.04  13 2.05  14 2.14  15 2.18
  54  0.237  0.531  0.666-  14 1.90  15 2.09  16 2.23   9 2.45
  55  0.265  0.764  0.874-  14 2.09  20 2.15  13 2.20  22 2.49
  56  0.480  0.682  0.654-  13 1.91  30 2.06  15 2.06
  57  0.025  0.514  0.880-  17 1.88   5 2.01  14 2.30  31 2.92
  58  0.495  0.929  0.612-  26 1.90  13 1.96  19 2.41
  59  0.264  0.503  0.902-  22 2.13  17 2.18  16 2.23  14 2.28
  60  0.221  0.288  0.653-   9 1.99  16 2.13  18 2.22  19 2.66
  61  0.227  0.018  0.620-  18 1.99  19 2.13  12 2.37  13 2.44
  62  0.271  0.247  0.887-  23 2.01  16 2.18  17 2.23  18 2.35
  63  0.451  0.166  0.660-  32 1.92  19 2.01  16 2.34
  64  0.016  0.993  0.858-  20 2.17   3 2.28  18 2.32   1 2.34
  65  0.006  0.272  0.906-  17 2.08   3 2.32  18 2.36  31 2.55
  66  0.476  0.435  0.610-  28 1.90  16 2.06  15 2.20
  67  0.242  0.016  0.889-  18 2.00  23 2.10  20 2.35  13 2.77
  68  0.997  0.772  0.901-  14 2.13   5 2.15  20 2.16   1 2.23
  69  0.217  0.739  0.131-  20 2.01  22 2.19  21 2.29  11 2.47
  70  0.247  0.505  0.158-   8 2.00  21 2.05  22 2.17  17 2.52
  71  0.026  0.571  0.424-   7 2.02  21 2.04   9 2.11
  72  0.203  0.272  0.141-  17 2.06   8 2.06  10 2.07  23 2.68
  73  0.244  0.991  0.125-  10 2.15  20 2.19  23 2.33  11 2.33
  74  0.027  0.331  0.360-   2 2.01   9 2.11  10 2.45
  75  0.023  0.799  0.352-   4 1.93  12 2.01  21 2.21
  76  0.762  0.003  0.870-   1 2.09  32 2.16   3 2.19  24 2.39
  77  0.746  0.742  0.905-  30 1.93   5 1.98  24 2.06   1 2.70
  78  0.739  0.505  0.139-  25 2.12   2 2.13  27 2.23   5 2.69
  79  0.510  0.561  0.381-  28 2.00  27 2.09  15 2.19
  80  0.770  0.483  0.382-   2 1.89  27 2.18  28 2.19   7 2.72
  81  0.719  0.243  0.107-  25 2.03  29 2.15   3 2.19   2 2.54
  82  0.754  0.020  0.122-  29 2.04   4 2.13   3 2.28  24 2.33
  83  0.543  0.075  0.404-  29 1.97  26 2.04  19 2.09
  84  0.542  0.327  0.322-  28 1.93   8 2.13  29 2.23
  85  0.726  0.774  0.162-  27 2.05  24 2.13   4 2.36   5 2.72
  86  0.547  0.808  0.354-  11 1.95  27 1.95  26 2.13
  87  0.736  0.022  0.606-  26 1.98   6 2.06  32 2.15   1 2.35
  88  0.546  0.075  0.911-  32 1.88  23 1.94  24 2.23
  89  0.744  0.784  0.653-   1 2.01   7 2.16  26 2.26  30 2.28
  90  0.726  0.540  0.630-   7 2.13  30 2.20  31 2.23  28 2.58
  91  0.510  0.575  0.883-  30 1.95  22 2.06  25 2.41
  92  0.494  0.842  0.879-  24 2.03  13 2.03  30 2.34
  93  0.776  0.502  0.871-  31 2.13  30 2.22  25 2.29   5 2.33
  94  0.731  0.277  0.592-   6 2.01  28 2.09  31 2.21  32 2.68
  95  0.762  0.240  0.852-   3 1.98  32 2.27  31 2.28  25 2.45
  96  0.531  0.316  0.845-  16 1.85  32 2.22  25 2.23

  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.1297860000
 B/A-ratio  =     1.0131648388
 C/A-ratio  =     1.0379762742
 COS(beta)  =    -0.1645688048

  Lattice vectors:

 A1 = (  10.1297860000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.2631430000,   0.0000000000)
 A3 = (  -1.7303550000,   0.0000000000,  10.3711190000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 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 :    1078.2172

  direct lattice vectors                    reciprocal lattice vectors
    10.129786000  0.000000000  0.000000000     0.098718769  0.000000000  0.016470596
     1.730355000  0.000000000-10.371119000     0.000000000  0.000000000 -0.096421611
     0.000000000 10.263143000  0.000000000     0.000000000  0.097436039  0.000000000

  length of vectors
    10.129786000 10.514477530 10.263143000     0.100083344  0.096421611  0.097436039

  position of ions in fractional coordinates (direct lattice)
     0.877038300  0.877511130  0.740022880
     0.853598140  0.362049080  0.259879770
     0.870294400  0.129546970  0.982552250
     0.878836250  0.896241730  0.252126230
     0.896904840  0.630954560  0.993380550
     0.865586680  0.129905610  0.524284040
     0.878366350  0.635887240  0.551647880
     0.341644340  0.349240400  0.249736230
     0.115167680  0.403394100  0.523513770
     0.123329520  0.133735080  0.244293950
     0.380961210  0.842177610  0.253836850
     0.139199220  0.872867240  0.481300610
     0.378418830  0.838839180  0.716807280
     0.138622670  0.657370100  0.776989050
     0.353385470  0.608346810  0.528026380
     0.370805370  0.364635780  0.757517110
     0.123817230  0.392478380  0.991983630
     0.138463890  0.133617760  0.758584520
     0.359463740  0.108021800  0.501934870
     0.129068830  0.875056580  0.007267130
     0.084880800  0.618337390  0.241957640
     0.373476190  0.602561140  0.034196820
     0.373830300  0.106865780  0.998814220
     0.630442940  0.888983200  0.006750480
     0.642643440  0.401047430  0.001369610
     0.641098230  0.912774070  0.493595630
     0.653122040  0.649996630  0.287230320
     0.604170310  0.405494680  0.474583590
     0.644481760  0.132823770  0.257967300
     0.633658050  0.664718230  0.788000810
     0.858339580  0.373582390  0.720567810
     0.615607210  0.128814850  0.754923220
     0.978568850  0.221924280  0.650862970
     0.988512780  0.734078570  0.643588250
     0.988779350  0.970016020  0.617016910
     0.976410740  0.730037390  0.119673120
     0.772732160  0.237601690  0.367353250
     0.966567990  0.211327950  0.160044330
     0.000300680  0.486859310  0.142433340
     0.782990750  0.003081220  0.372990460
     0.775335200  0.743348070  0.416377220
     0.997124100  0.968342470  0.135749010
     0.967628210  0.472761100  0.632248210
     0.277714990  0.462448530  0.424703350
     0.263328690  0.211520520  0.364153840
     0.460929810  0.189552190  0.150360140
     0.027797050  0.056234890  0.397882210
     0.301992160  0.956198500  0.395997640
     0.272552570  0.732867240  0.404012000
     0.500165840  0.665944700  0.151551720
     0.480309040  0.940786310  0.133014300
     0.468437520  0.426334870  0.077251670
     0.226079670  0.762667960  0.631606260
     0.237310870  0.530610530  0.666461420
     0.265055950  0.763911170  0.873738550
     0.480385080  0.681755840  0.654211970
     0.024867140  0.513812250  0.879841990
     0.494612480  0.929438140  0.611695520
     0.263635590  0.503369660  0.902296560
     0.220561440  0.287919180  0.652651950
     0.227495020  0.018360360  0.619527480
     0.271136930  0.246896760  0.887464570
     0.450968590  0.165974610  0.659941240
     0.016212320  0.992579480  0.858359510
     0.005900240  0.271625780  0.906491370
     0.475805310  0.435233460  0.610355990
     0.241669830  0.015888150  0.889374730
     0.996871460  0.771889910  0.900676150
     0.217254450  0.738898000  0.131108100
     0.247110050  0.505434900  0.157910580
     0.026182510  0.571079930  0.423673630
     0.202544370  0.272388150  0.140963170
     0.243917310  0.991418850  0.125112770
     0.026628050  0.331040500  0.359755730
     0.022951080  0.798794270  0.352135040
     0.762043160  0.003376580  0.869586190
     0.745672220  0.742141820  0.905460860
     0.739040010  0.504674010  0.139162880
     0.509950670  0.560761100  0.380506730
     0.769518020  0.482851320  0.382441790
     0.719410190  0.242765620  0.106703550
     0.753890100  0.020275280  0.121797770
     0.542803180  0.074893310  0.404289500
     0.541627610  0.327025520  0.321883960
     0.725833420  0.774023640  0.161924770
     0.546504370  0.808394530  0.353513290
     0.735625040  0.021601200  0.606393480
     0.545520540  0.074954500  0.911064170
     0.743878090  0.783666160  0.652524780
     0.726363870  0.540120900  0.629727010
     0.510044400  0.575286910  0.883354290
     0.494026520  0.841889570  0.878545590
     0.776433480  0.502291950  0.871391730
     0.730900220  0.276816250  0.591765470
     0.762261180  0.240420480  0.852307290
     0.530522950  0.316340570  0.845076210

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96

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



 KPOINTS: Auto k-point

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049359384  0.000000000  0.008235298     0.500000000  0.000000000  0.000000000
     0.000000000  0.000000000 -0.048210805     0.000000000  0.500000000  0.000000000
     0.000000000  0.048718019  0.000000000     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.050041672  0.048210805  0.048718019

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000


 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
  0.024680  0.024359 -0.019988      2.000000
 -0.024680  0.024359  0.019988      2.000000
 -0.024680  0.024359 -0.028223      2.000000
  0.024680  0.024359  0.028223      2.000000



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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    308
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 512000
   max r-space proj   IRMAX =   9139   max aug-charges    IRDMAX= 255251
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   80
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   320 NGYF=  320 NGZF=  320
   ions per type =              32  64
   NGX,Y,Z   is equivalent  to a cutoff of  13.13, 12.65, 12.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.26, 25.30, 25.92 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
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  18.47 19.17 18.71*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=  -0.234E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  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 =     512.0000    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 =  0.81E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.23        75.79
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.277211  2.413579 22.194756  1.631269
  Thomas-Fermi vector in A             =   2.409824

 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
   LIBXC   =     F    Libxc
   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
   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

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 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           52
 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 :     1078.22
      direct lattice vectors                 reciprocal lattice vectors
    10.129786000  0.000000000  0.000000000     0.098718769  0.000000000  0.016470596
     1.730355000  0.000000000-10.371119000     0.000000000  0.000000000 -0.096421611
     0.000000000 10.263143000  0.000000000     0.000000000  0.097436039  0.000000000

  length of vectors
    10.129786000 10.514477530 10.263143000     0.100083344  0.096421611  0.097436039



 k-points in units of 2pi/SCALE and weight: Auto k-point
   0.02467969  0.02435901 -0.01998775       0.250
  -0.02467969  0.02435901  0.01998775       0.250
  -0.02467969  0.02435901 -0.02822305       0.250
   0.02467969  0.02435901  0.02822305       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)
   0.87703830  0.87751113  0.74002288
   0.85359814  0.36204908  0.25987977
   0.87029440  0.12954697  0.98255225
   0.87883625  0.89624173  0.25212623
   0.89690484  0.63095456  0.99338055
   0.86558668  0.12990561  0.52428404
   0.87836635  0.63588724  0.55164788
   0.34164434  0.34924040  0.24973623
   0.11516768  0.40339410  0.52351377
   0.12332952  0.13373508  0.24429395
   0.38096121  0.84217761  0.25383685
   0.13919922  0.87286724  0.48130061
   0.37841883  0.83883918  0.71680728
   0.13862267  0.65737010  0.77698905
   0.35338547  0.60834681  0.52802638
   0.37080537  0.36463578  0.75751711
   0.12381723  0.39247838  0.99198363
   0.13846389  0.13361776  0.75858452
   0.35946374  0.10802180  0.50193487
   0.12906883  0.87505658  0.00726713
   0.08488080  0.61833739  0.24195764
   0.37347619  0.60256114  0.03419682
   0.37383030  0.10686578  0.99881422
   0.63044294  0.88898320  0.00675048
   0.64264344  0.40104743  0.00136961
   0.64109823  0.91277407  0.49359563
   0.65312204  0.64999663  0.28723032
   0.60417031  0.40549468  0.47458359
   0.64448176  0.13282377  0.25796730
   0.63365805  0.66471823  0.78800081
   0.85833958  0.37358239  0.72056781
   0.61560721  0.12881485  0.75492322
   0.97856885  0.22192428  0.65086297
   0.98851278  0.73407857  0.64358825
   0.98877935  0.97001602  0.61701691
   0.97641074  0.73003739  0.11967312
   0.77273216  0.23760169  0.36735325
   0.96656799  0.21132795  0.16004433
   0.00030068  0.48685931  0.14243334
   0.78299075  0.00308122  0.37299046
   0.77533520  0.74334807  0.41637722
   0.99712410  0.96834247  0.13574901
   0.96762821  0.47276110  0.63224821
   0.27771499  0.46244853  0.42470335
   0.26332869  0.21152052  0.36415384
   0.46092981  0.18955219  0.15036014
   0.02779705  0.05623489  0.39788221
   0.30199216  0.95619850  0.39599764
   0.27255257  0.73286724  0.40401200
   0.50016584  0.66594470  0.15155172
   0.48030904  0.94078631  0.13301430
   0.46843752  0.42633487  0.07725167
   0.22607967  0.76266796  0.63160626
   0.23731087  0.53061053  0.66646142
   0.26505595  0.76391117  0.87373855
   0.48038508  0.68175584  0.65421197
   0.02486714  0.51381225  0.87984199
   0.49461248  0.92943814  0.61169552
   0.26363559  0.50336966  0.90229656
   0.22056144  0.28791918  0.65265195
   0.22749502  0.01836036  0.61952748
   0.27113693  0.24689676  0.88746457
   0.45096859  0.16597461  0.65994124
   0.01621232  0.99257948  0.85835951
   0.00590024  0.27162578  0.90649137
   0.47580531  0.43523346  0.61035599
   0.24166983  0.01588815  0.88937473
   0.99687146  0.77188991  0.90067615
   0.21725445  0.73889800  0.13110810
   0.24711005  0.50543490  0.15791058
   0.02618251  0.57107993  0.42367363
   0.20254437  0.27238815  0.14096317
   0.24391731  0.99141885  0.12511277
   0.02662805  0.33104050  0.35975573
   0.02295108  0.79879427  0.35213504
   0.76204316  0.00337658  0.86958619
   0.74567222  0.74214182  0.90546086
   0.73904001  0.50467401  0.13916288
   0.50995067  0.56076110  0.38050673
   0.76951802  0.48285132  0.38244179
   0.71941019  0.24276562  0.10670355
   0.75389010  0.02027528  0.12179777
   0.54280318  0.07489331  0.40428950
   0.54162761  0.32702552  0.32188396
   0.72583342  0.77402364  0.16192477
   0.54650437  0.80839453  0.35351329
   0.73562504  0.02160120  0.60639348
   0.54552054  0.07495450  0.91106417
   0.74387809  0.78366616  0.65252478
   0.72636387  0.54012090  0.62972701
   0.51004440  0.57528691  0.88335429
   0.49402652  0.84188957  0.87854559
   0.77643348  0.50229195  0.87139173
   0.73090022  0.27681625  0.59176547
   0.76226118  0.24042048  0.85230729
   0.53052295  0.31634057  0.84507621

 position of ions in cartesian coordinates  (Angst):
  10.40261606  7.59496064 -9.10077235
   9.27323992  2.66718324 -3.75485409
   9.04005828 10.08407425 -1.34354704
  10.45323950  2.58760755 -9.29502963
  10.17722947 10.19520664 -6.54370483
   8.99299065  5.38080208 -1.34726654
   9.99797382  5.66164108 -6.59486224
   4.06509392  2.56307864 -3.62201375
   1.86463895  5.37289668 -4.18364821
   1.48071081  2.50722374 -1.38698243
   5.31632177  2.60516389 -8.73432421
   2.92042850  4.93965699 -9.05261002
   5.28479134  7.35669562 -8.69970096
   2.54170162  7.97434973 -6.81766353
   4.63237513  5.41921025 -6.30923716
   4.38712839  7.77450642 -3.78168107
   1.93336897 10.18086985 -4.07043998
   1.63381573  7.78546141 -1.38576569
   3.82820682  5.15142935 -1.12030694
   2.82159816  0.07458359 -9.07531592
   1.92976753  2.48324586 -6.41285065
   4.82587856  0.35096685 -6.24923329
   3.97173668 10.25097317 -1.10831772
   7.92450859  0.06928114 -9.21975056
   7.20379495  0.01405650 -4.15931062
   8.07361105  5.06584253 -9.46648850
   7.74071142  2.94788585 -6.74119240
   6.82176569  4.87071925 -4.20543358
   6.75829458  2.64755529 -1.37753112
   7.56901896  8.08736500 -6.89387186
   9.34122642  7.39529048 -3.87446742
   6.45886472  7.74788496 -1.33595414
  10.29670082  6.67989973 -2.30160312
  11.28363944  6.60523824 -7.61321620
  11.69459529  6.33253278-10.06015158
  11.15405569  1.22822234 -7.57130465
   8.23874669  3.77019894 -2.46419540
  10.15679927  1.64255785 -2.19170732
   0.84548527  1.46181374 -5.04927584
   7.93686034  3.82805443 -0.03195570
   9.14023570  4.27333895 -7.70935129
  11.77622998  1.39321150-10.04279499
  10.61991123  6.48885379 -4.90306163
   3.61339354  4.35879121 -4.79610874
   3.03346887  3.73736293 -2.19370448
   4.99711292  1.54316762 -1.96586832
   0.37888449  4.08352202 -0.58321874
   4.71367881  4.06418041 -9.91684843
   4.02901970  4.14643293 -7.60065336
   6.21889367  1.55539697 -6.90659173
   6.49332208  1.36514478 -9.75700677
   5.48288251  0.79284494 -4.42156967
   3.60982499  6.48226537 -7.90972017
   3.32205291  6.83998886 -5.50302495
   4.00679756  8.96730368 -7.92261365
   6.04587768  6.71427100 -7.07057095
   1.14097640  9.02994416 -5.32880799
   6.61857651  6.27791859 -9.63931355
   3.54158032  9.26039862 -5.22050664
   2.73244258  6.69826029 -2.98604408
   2.33624581  6.35829912 -0.19041748
   3.17377812  9.10817579 -2.56059568
   4.85541031  6.77307132 -1.72134243
   1.88174220  8.80946640-10.29415990
   0.52977720  9.30345056 -2.81706329
   5.57291436  6.26417081 -4.51385801
   2.47555580  9.12778003 -0.16477789
  11.43373812  9.24376812 -8.00536211
   3.47929693  1.34558118 -7.66319909
   3.37775373  1.62065886 -5.24192549
   1.25339424  4.34822305 -5.92273791
   2.52305932  1.44672517 -2.82496992
   4.18633672  1.28405025-10.28212287
   0.84255403  3.69222450 -3.43326042
   1.61468719  3.61401227 -8.28439043
   7.72517682  8.92468742 -0.03501891
   8.83766882  9.29287429 -7.69684113
   8.35958234  1.42824854 -5.23403421
   6.13600693  3.90519498 -5.81572010
   8.63055706  3.92505478 -5.00770850
   7.70754198  1.09511379 -2.51775113
   7.67182881  1.25002793 -0.21027734
   5.62807207  4.14928095 -0.77672743
   6.05244202  3.30354111 -3.39162058
   8.69187289  1.66185707 -8.02749128
   6.93478183  3.62815745 -8.38395587
   7.48910198  6.22350300 -0.22402862
   5.65570422  9.35038186 -0.77736204
   8.89134652  6.69695513 -8.12749500
   8.29251146  6.46297835 -5.60165813
   6.16209120  9.06599140 -5.96636900
   6.46115075  9.01663902 -8.73133692
   8.73424838  8.94321793 -5.20932959
   7.88285320  6.07337364 -2.87089427
   8.13755541  8.74735160 -2.49342941
   5.92146544  8.67313799 -3.28080570



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


 k-point   1 :   0.2500 0.2500 0.2500  plane waves:   27363
 k-point   2 :  -0.2500-0.2500 0.2500  plane waves:   27363
 k-point   3 :  -0.2500 0.2500 0.2500  plane waves:   27374
 k-point   4 :   0.2500-0.2500 0.2500  plane waves:   27374

 maximum and minimum number of plane-waves per node :      6889     6813

 maximum number of plane-waves:     27374
 maximum index in each direction:
   IXMAX=   18   IYMAX=   19   IZMAX=   18
   IXMIN=  -18   IYMIN=  -19   IZMIN=  -18


 real space projection operators:
  total allocation   :      49879.22 KBytes
  max/ min on nodes  :      12476.88      12461.69


 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   162829. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30278. kBytes
   fftplans  :      41293. kBytes
   grid      :      25778. kBytes
   one-center:        373. kBytes
   wavefun   :      35107. kBytes

     INWAV:  cpu time      0.0000: real time      0.0004
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 39   NGZ = 37
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  53391 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     512.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2220
 Maximum index for augmentation-charges        15756 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.173
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0043: real time      0.0043


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


    POTLOK:  cpu time      0.4295: real time      0.4322
    SETDIJ:  cpu time      0.3784: real time      0.3810
     EDDAV:  cpu time     15.9341: real time     16.0792
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     16.7430: real time     16.8934

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1349628E+04  (-0.2724720E+05)
 number of electron     512.0000000 magnetization
 augmentation part      512.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -7477.36693752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98155804
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.03132919
  eigenvalues    EBANDS =      1115.23688544
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1349.62826237 eV

  energy without entropy =     1349.65959156  energy(sigma->0) =     1349.64392696


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




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


     EDDAV:  cpu time     18.6996: real time     18.9839
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     18.7000: real time     18.9844

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4093752E+04  (-0.3974096E+04)
 number of electron     512.0000000 magnetization
 augmentation part      512.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -7477.36693752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98155804
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2978.54664612
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2744.12394000 eV

  energy without entropy =    -2744.12394000  energy(sigma->0) =    -2744.12394000


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




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


     EDDAV:  cpu time     18.3514: real time     18.7060
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     18.3520: real time     18.7066

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2909814E+03  (-0.2892632E+03)
 number of electron     512.0000000 magnetization
 augmentation part      512.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -7477.36693752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98155804
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3269.52807870
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3035.10537258 eV

  energy without entropy =    -3035.10537258  energy(sigma->0) =    -3035.10537258


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




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


     EDDAV:  cpu time     19.2417: real time     19.4551
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     19.2423: real time     19.4558

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6579059E+01  (-0.6556606E+01)
 number of electron     512.0000000 magnetization
 augmentation part      512.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -7477.36693752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98155804
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3276.10713750
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3041.68443138 eV

  energy without entropy =    -3041.68443138  energy(sigma->0) =    -3041.68443138


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




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


     EDDAV:  cpu time     18.5895: real time     18.8333
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.6324: real time      1.6473
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     20.2303: real time     20.4891

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1578873E+00  (-0.1575926E+00)
 number of electron     512.0000004 magnetization
 augmentation part       53.5698785 magnetization

 Broyden mixing:
  rms(total) = 0.15301E+02    rms(broyden)= 0.15300E+02
  rms(prec ) = 0.16575E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -7477.36693752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98155804
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3276.26502483
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3041.84231871 eV

  energy without entropy =    -3041.84231871  energy(sigma->0) =    -3041.84231871


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




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


    POTLOK:  cpu time      0.4290: real time      0.4367
    SETDIJ:  cpu time      0.3636: real time      0.3659
    EDDIAG:  cpu time      3.4456: real time      3.5943
  RMM-DIIS:  cpu time     20.3821: real time     20.7521
    ORTHCH:  cpu time      0.1059: real time      0.1066
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.6523: real time      1.7151
    MIXING:  cpu time      0.9122: real time      0.9207
    --------------------------------------------
      LOOP:  cpu time     27.2916: real time     27.8923

 eigenvalue-minimisations  :  2525
 total energy-change (2. order) : 0.3009434E+03  (-0.5397773E+02)
 number of electron     512.0000003 magnetization
 augmentation part       47.8666179 magnetization

 Broyden mixing:
  rms(total) = 0.84266E+01    rms(broyden)= 0.84264E+01
  rms(prec ) = 0.86134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
  1.7467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8827.02427479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.04531975
  PAW double counting   =     36385.53466306   -36590.85078659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1799.46070877
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2740.89894149 eV

  energy without entropy =    -2740.89894149  energy(sigma->0) =    -2740.89894149


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




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


    POTLOK:  cpu time      0.4226: real time      0.4267
    SETDIJ:  cpu time      0.3664: real time      0.3687
    EDDIAG:  cpu time      3.2856: real time      3.3126
  RMM-DIIS:  cpu time     21.0417: real time     21.6921
    ORTHCH:  cpu time      0.1155: real time      0.1162
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      1.6947: real time      1.7100
    MIXING:  cpu time      0.0066: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time     26.9363: real time     27.6491

 eigenvalue-minimisations  :  2764
 total energy-change (2. order) :-0.2438432E+02  (-0.2613955E+02)
 number of electron     512.0000003 magnetization
 augmentation part       44.2579405 magnetization

 Broyden mixing:
  rms(total) = 0.27475E+01    rms(broyden)= 0.27465E+01
  rms(prec ) = 0.30813E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6731
  1.6731  1.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -9257.28558305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       806.32740451
  PAW double counting   =     50668.51092546   -50882.10358149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1406.58927120
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2765.28325991 eV

  energy without entropy =    -2765.28325991  energy(sigma->0) =    -2765.28325991


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




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


    POTLOK:  cpu time      0.4109: real time      0.4140
    SETDIJ:  cpu time      0.3645: real time      0.3668
    EDDIAG:  cpu time      3.3217: real time      3.3495
  RMM-DIIS:  cpu time     20.5928: real time     20.9749
    ORTHCH:  cpu time      0.1004: real time      0.1011
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.7089: real time      1.7239
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     26.5074: real time     26.9384

 eigenvalue-minimisations  :  2634
 total energy-change (2. order) : 0.2411168E+01  (-0.1154514E+02)
 number of electron     512.0000003 magnetization
 augmentation part       47.1340963 magnetization

 Broyden mixing:
  rms(total) = 0.14689E+01    rms(broyden)= 0.14684E+01
  rms(prec ) = 0.17164E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4797
  2.2125  1.1132  1.1132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8699.29973372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       755.25552905
  PAW double counting   =     53503.81923924   -53714.12705792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1914.37691445
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2762.87209194 eV

  energy without entropy =    -2762.87209194  energy(sigma->0) =    -2762.87209194


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




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


    POTLOK:  cpu time      0.4133: real time      0.4206
    SETDIJ:  cpu time      0.3647: real time      0.3671
    EDDIAG:  cpu time      3.3212: real time      3.3489
  RMM-DIIS:  cpu time     21.6956: real time     21.8869
    ORTHCH:  cpu time      0.0995: real time      0.1001
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.6398: real time      1.6555
    MIXING:  cpu time      0.0076: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time     27.5430: real time     27.7881

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3894405E+01  (-0.1027614E+01)
 number of electron     512.0000003 magnetization
 augmentation part       46.5812523 magnetization

 Broyden mixing:
  rms(total) = 0.33367E+00    rms(broyden)= 0.33366E+00
  rms(prec ) = 0.40808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.3808  1.0720  1.2887  1.2887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8928.94658189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       792.30329227
  PAW double counting   =     57156.08047285   -57370.57713046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1713.69458545
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2758.97768684 eV

  energy without entropy =    -2758.97768684  energy(sigma->0) =    -2758.97768684


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




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


    POTLOK:  cpu time      0.4133: real time      0.4172
    SETDIJ:  cpu time      0.3667: real time      0.3693
    EDDIAG:  cpu time      3.3094: real time      3.3381
  RMM-DIIS:  cpu time     21.6227: real time     21.8113
    ORTHCH:  cpu time      0.0980: real time      0.0987
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.6856: real time      1.7015
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time     27.5052: real time     27.7455

 eigenvalue-minimisations  :  2883
 total energy-change (2. order) :-0.5080966E+00  (-0.1013374E+01)
 number of electron     512.0000003 magnetization
 augmentation part       45.7646133 magnetization

 Broyden mixing:
  rms(total) = 0.42647E+00    rms(broyden)= 0.42623E+00
  rms(prec ) = 0.52113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5435
  2.6289  2.0293  1.0150  1.0223  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -9031.47944137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       796.96872218
  PAW double counting   =     57911.48144667   -58128.19461827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1614.11873853
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.48578346 eV

  energy without entropy =    -2759.48578346  energy(sigma->0) =    -2759.48578346


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




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


    POTLOK:  cpu time      0.4073: real time      0.4096
    SETDIJ:  cpu time      0.3628: real time      0.3653
    EDDIAG:  cpu time      3.2834: real time      3.3121
  RMM-DIIS:  cpu time     21.5717: real time     21.7601
    ORTHCH:  cpu time      0.0973: real time      0.0980
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.6928: real time      1.7091
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     27.4230: real time     27.6619

 eigenvalue-minimisations  :  2879
 total energy-change (2. order) : 0.3752853E+00  (-0.1685581E+00)
 number of electron     512.0000003 magnetization
 augmentation part       46.0018998 magnetization

 Broyden mixing:
  rms(total) = 0.13858E+00    rms(broyden)= 0.13857E+00
  rms(prec ) = 0.16031E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6169
  2.7001  2.7001  1.2304  1.0384  1.0161  1.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8964.08048258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.18030299
  PAW double counting   =     57853.25143493   -58069.90488221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1672.41371720
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11049821 eV

  energy without entropy =    -2759.11049821  energy(sigma->0) =    -2759.11049821


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




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


    POTLOK:  cpu time      0.4046: real time      0.4118
    SETDIJ:  cpu time      0.3654: real time      0.3680
    EDDIAG:  cpu time      3.3413: real time      3.3708
  RMM-DIIS:  cpu time     21.9551: real time     22.1466
    ORTHCH:  cpu time      0.0937: real time      0.0944
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.6967: real time      1.7123
    MIXING:  cpu time      0.0071: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time     27.8658: real time     28.1130

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) : 0.1313648E-02  (-0.4962148E-01)
 number of electron     512.0000003 magnetization
 augmentation part       46.1215366 magnetization

 Broyden mixing:
  rms(total) = 0.58639E-01    rms(broyden)= 0.58573E-01
  rms(prec ) = 0.61842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7373
  3.7182  2.4394  2.0823  1.0036  1.0036  1.0026  0.9112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8946.84370197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.22771961
  PAW double counting   =     57704.32412612   -57921.02260020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1689.65157398
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.10918456 eV

  energy without entropy =    -2759.10918456  energy(sigma->0) =    -2759.10918456


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




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


    POTLOK:  cpu time      0.4126: real time      0.4160
    SETDIJ:  cpu time      0.3653: real time      0.3677
    EDDIAG:  cpu time      3.2938: real time      3.3225
  RMM-DIIS:  cpu time     23.3467: real time     23.5502
    ORTHCH:  cpu time      0.0941: real time      0.0948
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6335: real time      1.6494
    MIXING:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     29.1536: real time     29.4083

 eigenvalue-minimisations  :  3194
 total energy-change (2. order) :-0.6144415E-02  (-0.8297819E-02)
 number of electron     512.0000003 magnetization
 augmentation part       46.1210150 magnetization

 Broyden mixing:
  rms(total) = 0.45494E-01    rms(broyden)= 0.45490E-01
  rms(prec ) = 0.48510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  4.2708  2.4696  2.1409  0.9849  0.9849  1.1030  0.8551  0.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8950.31787048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.20331883
  PAW double counting   =     57859.42296026   -58076.06211343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1687.21847001
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11532897 eV

  energy without entropy =    -2759.11532897  energy(sigma->0) =    -2759.11532897


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




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


    POTLOK:  cpu time      0.4112: real time      0.4136
    SETDIJ:  cpu time      0.3672: real time      0.3697
    EDDIAG:  cpu time      3.3056: real time      3.3346
  RMM-DIIS:  cpu time     21.6327: real time     22.0145
    ORTHCH:  cpu time      0.1479: real time      0.1493
       DOS:  cpu time      0.0261: real time      0.0263
    CHARGE:  cpu time      1.6860: real time      1.7022
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     27.5846: real time     28.0182

 eigenvalue-minimisations  :  2902
 total energy-change (2. order) :-0.3419217E-02  (-0.2171307E-02)
 number of electron     512.0000003 magnetization
 augmentation part       46.1416185 magnetization

 Broyden mixing:
  rms(total) = 0.54125E-01    rms(broyden)= 0.54122E-01
  rms(prec ) = 0.62931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7176
  4.4075  2.4318  2.4318  1.0392  1.0392  1.1512  1.1512  0.9030  0.9030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8947.55990098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.02999286
  PAW double counting   =     57933.67689589   -58150.24438012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1689.87820170
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11874819 eV

  energy without entropy =    -2759.11874819  energy(sigma->0) =    -2759.11874819


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




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


    POTLOK:  cpu time      0.4108: real time      0.4186
    SETDIJ:  cpu time      0.3629: real time      0.3655
    EDDIAG:  cpu time      3.6095: real time      3.7206
  RMM-DIIS:  cpu time     21.9396: real time     22.2882
    ORTHCH:  cpu time      0.0954: real time      0.0960
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.6900: real time      1.7052
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     28.1166: real time     28.6026

 eigenvalue-minimisations  :  2942
 total energy-change (2. order) : 0.3193716E-02  (-0.8621474E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.1245960 magnetization

 Broyden mixing:
  rms(total) = 0.23275E-01    rms(broyden)= 0.23274E-01
  rms(prec ) = 0.27923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8061
  5.2937  2.6429  1.9963  1.9963  1.0188  1.0188  1.3848  0.9439  0.9439  0.8213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8951.94619746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.53317108
  PAW double counting   =     58026.99858120   -58243.54374183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1686.01421332
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11555448 eV

  energy without entropy =    -2759.11555448  energy(sigma->0) =    -2759.11555448


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




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


    POTLOK:  cpu time      0.4158: real time      0.4198
    SETDIJ:  cpu time      0.3567: real time      0.3590
    EDDIAG:  cpu time      3.2878: real time      3.3148
  RMM-DIIS:  cpu time     21.8763: real time     22.4051
    ORTHCH:  cpu time      0.0958: real time      0.0964
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6878: real time      1.7025
    MIXING:  cpu time      0.0080: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     27.7285: real time     28.3059

 eigenvalue-minimisations  :  2945
 total energy-change (2. order) : 0.1698033E-03  (-0.9790279E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.0993536 magnetization

 Broyden mixing:
  rms(total) = 0.38962E-02    rms(broyden)= 0.38712E-02
  rms(prec ) = 0.42356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7123
  4.3736  2.7805  2.2159  2.2159  1.0197  1.0197  1.4127  1.2143  0.8693  0.8566
  0.8566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8954.90543163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.62532579
  PAW double counting   =     58075.68906198   -58292.24360349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1683.13758317
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11538467 eV

  energy without entropy =    -2759.11538467  energy(sigma->0) =    -2759.11538467


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




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


    POTLOK:  cpu time      0.4244: real time      0.4267
    SETDIJ:  cpu time      1.3504: real time      1.3618
    EDDIAG:  cpu time      3.2722: real time      3.2992
  RMM-DIIS:  cpu time     22.4619: real time     22.9794
    ORTHCH:  cpu time      0.0938: real time      0.0945
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.6252: real time      1.6404
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     29.2371: real time     29.8113

 eigenvalue-minimisations  :  3026
 total energy-change (2. order) :-0.1502959E-03  (-0.1896731E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.0965200 magnetization

 Broyden mixing:
  rms(total) = 0.95770E-02    rms(broyden)= 0.95764E-02
  rms(prec ) = 0.97739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5847
  4.4880  2.7763  2.2227  2.2227  1.0199  1.0199  1.4212  1.2107  0.8709  0.8556
  0.8556  0.0534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8954.58320176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.46481450
  PAW double counting   =     58051.33020625   -58267.90955645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1683.27464336
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11553497 eV

  energy without entropy =    -2759.11553497  energy(sigma->0) =    -2759.11553497


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




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


    POTLOK:  cpu time      0.4134: real time      0.4201
    SETDIJ:  cpu time      0.3676: real time      0.3700
    EDDIAG:  cpu time      3.5712: real time      3.7130
  RMM-DIIS:  cpu time     16.3810: real time     16.7032
    ORTHCH:  cpu time      0.0940: real time      0.0947
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     20.8275: real time     21.3013

 eigenvalue-minimisations  :  1909
 total energy-change (2. order) :-0.1972319E-04  (-0.1930657E-04)
 number of electron     512.0000003 magnetization
 augmentation part       46.0965200 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24751.75528992
  -Hartree energ DENC   =     -8954.61914649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.45866930
  PAW double counting   =     58055.02981690   -58271.61022103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1683.23151923
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.11555469 eV

  energy without entropy =    -2759.11555469  energy(sigma->0) =    -2759.11555469


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -40.2476       2 -39.1528       3 -40.6207       4 -39.3786       5 -40.4739
       6 -40.0988       7 -39.4369       8 -39.9527       9 -40.1314      10 -39.6239
      11 -40.0933      12 -40.3041      13 -40.1559      14 -40.5228      15 -39.8727
      16 -39.7891      17 -40.0246      18 -40.3643      19 -40.4759      20 -40.0340
      21 -40.1328      22 -39.4726      23 -39.9694      24 -40.3301      25 -39.8556
      26 -40.0958      27 -39.3556      28 -39.1250      29 -39.9182      30 -39.8680
      31 -40.3266      32 -40.1257      33 -74.6865      34 -75.1884      35 -73.4006
      36 -74.4523      37 -73.9016      38 -73.4973      39 -74.3797      40 -74.7961
      41 -73.7086      42 -73.7009      43 -75.5990      44 -73.4846      45 -74.3688
      46 -72.8900      47 -73.2681      48 -74.3261      49 -74.2072      50 -73.5295
      51 -73.6864      52 -73.4150      53 -75.0945      54 -74.5800      55 -74.0953
      56 -74.7897      57 -74.7173      58 -74.6323      59 -73.7873      60 -74.2122
      61 -74.3077      62 -74.2043      63 -74.2943      64 -73.0568      65 -73.5495
      66 -73.8518      67 -73.3247      68 -74.5893      69 -73.9078      70 -74.1701
      71 -73.7729      72 -73.7401      73 -73.4577      74 -73.0912      75 -74.0384
      76 -73.8207      77 -75.2159      78 -73.4383      79 -73.3396      80 -73.6927
      81 -73.7007      82 -73.8152      83 -74.5574      84 -73.3508      85 -73.2658
      86 -74.1841      87 -75.0440      88 -74.6316      89 -74.2844      90 -73.3006
      91 -73.4123      92 -74.1131      93 -73.5859      94 -74.0884      95 -73.7197
      96 -73.5379



 E-fermi :   3.8512     XC(G=0): -12.0362     alpha+bet :-12.5908

 Fermi energy:         3.8512052398

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.5486      2.00000
      2     -16.3471      2.00000
      3     -16.1983      2.00000
      4     -16.1343      2.00000
      5     -15.9099      2.00000
      6     -15.7813      2.00000
      7     -15.6769      2.00000
      8     -15.6276      2.00000
      9     -15.5212      2.00000
     10     -15.4723      2.00000
     11     -15.4250      2.00000
     12     -15.3534      2.00000
     13     -15.3277      2.00000
     14     -15.2819      2.00000
     15     -15.2094      2.00000
     16     -15.1801      2.00000
     17     -15.1259      2.00000
     18     -15.0715      2.00000
     19     -15.0076      2.00000
     20     -14.9816      2.00000
     21     -14.9688      2.00000
     22     -14.9325      2.00000
     23     -14.8808      2.00000
     24     -14.8520      2.00000
     25     -14.8189      2.00000
     26     -14.7740      2.00000
     27     -14.7221      2.00000
     28     -14.6891      2.00000
     29     -14.6397      2.00000
     30     -14.5857      2.00000
     31     -14.5229      2.00000
     32     -14.5011      2.00000
     33     -14.4590      2.00000
     34     -14.4186      2.00000
     35     -14.4069      2.00000
     36     -14.3791      2.00000
     37     -14.3494      2.00000
     38     -14.3025      2.00000
     39     -14.2858      2.00000
     40     -14.2591      2.00000
     41     -14.2216      2.00000
     42     -14.1835      2.00000
     43     -14.1532      2.00000
     44     -14.1241      2.00000
     45     -14.0784      2.00000
     46     -14.0070      2.00000
     47     -13.9736      2.00000
     48     -13.9431      2.00000
     49     -13.9161      2.00000
     50     -13.8914      2.00000
     51     -13.8481      2.00000
     52     -13.8177      2.00000
     53     -13.7841      2.00000
     54     -13.7618      2.00000
     55     -13.7185      2.00000
     56     -13.6897      2.00000
     57     -13.6685      2.00000
     58     -13.6169      2.00000
     59     -13.5905      2.00000
     60     -13.5805      2.00000
     61     -13.5214      2.00000
     62     -13.3391      2.00000
     63     -13.2997      2.00000
     64     -13.1375      2.00000
     65      -2.7886      2.00000
     66      -2.7609      2.00000
     67      -2.6877      2.00000
     68      -2.5357      2.00000
     69      -2.4747      2.00000
     70      -2.4032      2.00000
     71      -2.3711      2.00000
     72      -2.2892      2.00000
     73      -2.2787      2.00000
     74      -2.1973      2.00000
     75      -2.1239      2.00000
     76      -2.0704      2.00000
     77      -2.0258      2.00000
     78      -1.9790      2.00000
     79      -1.9377      2.00000
     80      -1.8842      2.00000
     81      -1.8756      2.00000
     82      -1.8242      2.00000
     83      -1.7717      2.00000
     84      -1.7496      2.00000
     85      -1.7164      2.00000
     86      -1.7060      2.00000
     87      -1.6613      2.00000
     88      -1.6305      2.00000
     89      -1.5985      2.00000
     90      -1.5548      2.00000
     91      -1.5165      2.00000
     92      -1.4719      2.00000
     93      -1.4453      2.00000
     94      -1.4076      2.00000
     95      -1.3940      2.00000
     96      -1.3678      2.00000
     97      -1.3375      2.00000
     98      -1.3064      2.00000
     99      -1.2773      2.00000
    100      -1.2574      2.00000
    101      -1.2243      2.00000
    102      -1.2032      2.00000
    103      -1.1505      2.00000
    104      -1.1334      2.00000
    105      -1.1055      2.00000
    106      -1.0803      2.00000
    107      -1.0577      2.00000
    108      -1.0434      2.00000
    109      -1.0146      2.00000
    110      -0.9890      2.00000
    111      -0.9662      2.00000
    112      -0.9474      2.00000
    113      -0.9239      2.00000
    114      -0.8876      2.00000
    115      -0.8529      2.00000
    116      -0.8184      2.00000
    117      -0.7986      2.00000
    118      -0.7568      2.00000
    119      -0.6985      2.00000
    120      -0.6619      2.00000
    121      -0.6497      2.00000
    122      -0.6214      2.00000
    123      -0.5993      2.00000
    124      -0.5777      2.00000
    125      -0.5622      2.00000
    126      -0.5145      2.00000
    127      -0.4768      2.00000
    128      -0.4450      2.00000
    129      -0.4324      2.00000
    130      -0.4156      2.00000
    131      -0.3636      2.00000
    132      -0.3189      2.00000
    133      -0.2887      2.00000
    134      -0.2560      2.00000
    135      -0.2506      2.00000
    136      -0.2356      2.00000
    137      -0.1946      2.00000
    138      -0.1369      2.00000
    139      -0.1153      2.00000
    140      -0.0880      2.00000
    141      -0.0644      2.00000
    142      -0.0364      2.00000
    143       0.0047      2.00000
    144       0.0176      2.00000
    145       0.0466      2.00000
    146       0.0644      2.00000
    147       0.1038      2.00000
    148       0.1458      2.00000
    149       0.1702      2.00000
    150       0.1888      2.00000
    151       0.2279      2.00000
    152       0.2586      2.00000
    153       0.3092      2.00000
    154       0.3308      2.00000
    155       0.3395      2.00000
    156       0.3722      2.00000
    157       0.4326      2.00000
    158       0.4499      2.00000
    159       0.4640      2.00000
    160       0.4931      2.00000
    161       0.5182      2.00000
    162       0.5460      2.00000
    163       0.5676      2.00000
    164       0.6011      2.00000
    165       0.6374      2.00000
    166       0.6833      2.00000
    167       0.7211      2.00000
    168       0.7437      2.00000
    169       0.7770      2.00000
    170       0.8139      2.00000
    171       0.8437      2.00000
    172       0.8618      2.00000
    173       0.8973      2.00000
    174       0.9301      2.00000
    175       0.9680      2.00000
    176       0.9867      2.00000
    177       1.0174      2.00000
    178       1.0354      2.00000
    179       1.0675      2.00000
    180       1.0893      2.00000
    181       1.1348      2.00000
    182       1.1507      2.00000
    183       1.1908      2.00000
    184       1.2111      2.00000
    185       1.2536      2.00000
    186       1.2933      2.00000
    187       1.2984      2.00000
    188       1.3249      2.00000
    189       1.3391      2.00000
    190       1.3612      2.00000
    191       1.4146      2.00000
    192       1.4399      2.00000
    193       1.4621      2.00000
    194       1.5017      2.00000
    195       1.5263      2.00000
    196       1.5379      2.00000
    197       1.5898      2.00000
    198       1.6172      2.00000
    199       1.6568      2.00000
    200       1.6825      2.00000
    201       1.7182      2.00000
    202       1.7370      2.00000
    203       1.7666      2.00000
    204       1.7888      2.00000
    205       1.8044      2.00000
    206       1.8240      2.00000
    207       1.8433      2.00000
    208       1.8739      2.00000
    209       1.9003      2.00000
    210       1.9394      2.00000
    211       1.9486      2.00000
    212       1.9704      2.00000
    213       1.9830      2.00000
    214       2.0347      2.00000
    215       2.0445      2.00000
    216       2.0628      2.00000
    217       2.0922      2.00000
    218       2.1126      2.00000
    219       2.1572      2.00000
    220       2.1683      2.00000
    221       2.1876      2.00000
    222       2.2421      2.00000
    223       2.2537      2.00000
    224       2.2820      2.00000
    225       2.3284      2.00000
    226       2.3569      2.00000
    227       2.3829      2.00000
    228       2.4034      2.00000
    229       2.4170      2.00000
    230       2.4470      2.00000
    231       2.4929      2.00000
    232       2.5181      2.00000
    233       2.5476      2.00000
    234       2.5688      2.00000
    235       2.6036      2.00000
    236       2.6305      2.00000
    237       2.6485      2.00000
    238       2.7078      2.00000
    239       2.7494      2.00000
    240       2.7814      2.00000
    241       2.8264      2.00000
    242       2.8537      2.00000
    243       2.8818      2.00000
    244       2.9414      2.00000
    245       2.9839      2.00000
    246       2.9977      2.00000
    247       3.0071      2.00000
    248       3.0390      2.00000
    249       3.0762      2.00000
    250       3.1080      2.00000
    251       3.1803      2.00000
    252       3.2476      2.00000
    253       3.2702      2.00000
    254       3.3358      2.00000
    255       3.4881      2.00000
    256       3.5544      2.00000
    257       7.7796      0.00000
    258       7.8220      0.00000
    259       7.8912      0.00000
    260       7.9653      0.00000
    261       8.0840      0.00000
    262       8.1437      0.00000
    263       8.1781      0.00000
    264       8.2511      0.00000
    265       8.3378      0.00000
    266       8.3578      0.00000
    267       8.4217      0.00000
    268       8.4578      0.00000
    269       8.4984      0.00000
    270       8.5429      0.00000
    271       8.6112      0.00000
    272       8.6388      0.00000
    273       8.6631      0.00000
    274       8.7207      0.00000
    275       8.7635      0.00000
    276       8.7889      0.00000
    277       8.8373      0.00000
    278       8.8772      0.00000
    279       8.9098      0.00000
    280       8.9408      0.00000
    281       8.9851      0.00000
    282       8.9930      0.00000
    283       9.0652      0.00000
    284       9.1180      0.00000
    285       9.1385      0.00000
    286       9.1679      0.00000
    287       9.2153      0.00000
    288       9.2261      0.00000
    289       9.2645      0.00000
    290       9.3136      0.00000
    291       9.3532      0.00000
    292       9.3634      0.00000
    293       9.3988      0.00000
    294       9.4255      0.00000
    295       9.4558      0.00000
    296       9.5056      0.00000
    297       9.5339      0.00000
    298       9.5895      0.00000
    299       9.6333      0.00000
    300       9.6850      0.00000
    301       9.7076      0.00000
    302       9.7344      0.00000
    303       9.7791      0.00000
    304       9.8402      0.00000
    305       9.9170      0.00000
    306       9.9790      0.00000
    307      10.0379      0.00000
    308      10.1043      0.00000

 k-point     2 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.5486      2.00000
      2     -16.3426      2.00000
      3     -16.2036      2.00000
      4     -16.1436      2.00000
      5     -15.8824      2.00000
      6     -15.8067      2.00000
      7     -15.6561      2.00000
      8     -15.6204      2.00000
      9     -15.5214      2.00000
     10     -15.4974      2.00000
     11     -15.4333      2.00000
     12     -15.3654      2.00000
     13     -15.3183      2.00000
     14     -15.2535      2.00000
     15     -15.2247      2.00000
     16     -15.1802      2.00000
     17     -15.1342      2.00000
     18     -15.0399      2.00000
     19     -15.0014      2.00000
     20     -14.9817      2.00000
     21     -14.9620      2.00000
     22     -14.9327      2.00000
     23     -14.9041      2.00000
     24     -14.8546      2.00000
     25     -14.8405      2.00000
     26     -14.7886      2.00000
     27     -14.7187      2.00000
     28     -14.6856      2.00000
     29     -14.6180      2.00000
     30     -14.5822      2.00000
     31     -14.5209      2.00000
     32     -14.5072      2.00000
     33     -14.4814      2.00000
     34     -14.4188      2.00000
     35     -14.3916      2.00000
     36     -14.3721      2.00000
     37     -14.3353      2.00000
     38     -14.2979      2.00000
     39     -14.2834      2.00000
     40     -14.2567      2.00000
     41     -14.2383      2.00000
     42     -14.1851      2.00000
     43     -14.1498      2.00000
     44     -14.1196      2.00000
     45     -14.0775      2.00000
     46     -14.0207      2.00000
     47     -13.9761      2.00000
     48     -13.9549      2.00000
     49     -13.9100      2.00000
     50     -13.8800      2.00000
     51     -13.8468      2.00000
     52     -13.8210      2.00000
     53     -13.7832      2.00000
     54     -13.7603      2.00000
     55     -13.7077      2.00000
     56     -13.6996      2.00000
     57     -13.6600      2.00000
     58     -13.6313      2.00000
     59     -13.5918      2.00000
     60     -13.5827      2.00000
     61     -13.5160      2.00000
     62     -13.3381      2.00000
     63     -13.3009      2.00000
     64     -13.1366      2.00000
     65      -2.7896      2.00000
     66      -2.7513      2.00000
     67      -2.7056      2.00000
     68      -2.5509      2.00000
     69      -2.4592      2.00000
     70      -2.3943      2.00000
     71      -2.3629      2.00000
     72      -2.2877      2.00000
     73      -2.2409      2.00000
     74      -2.1973      2.00000
     75      -2.1416      2.00000
     76      -2.0893      2.00000
     77      -2.0279      2.00000
     78      -2.0013      2.00000
     79      -1.9514      2.00000
     80      -1.9123      2.00000
     81      -1.8624      2.00000
     82      -1.8094      2.00000
     83      -1.7711      2.00000
     84      -1.7550      2.00000
     85      -1.7401      2.00000
     86      -1.6877      2.00000
     87      -1.6458      2.00000
     88      -1.5972      2.00000
     89      -1.5795      2.00000
     90      -1.5476      2.00000
     91      -1.5112      2.00000
     92      -1.4767      2.00000
     93      -1.4608      2.00000
     94      -1.4203      2.00000
     95      -1.3954      2.00000
     96      -1.3704      2.00000
     97      -1.3403      2.00000
     98      -1.3162      2.00000
     99      -1.2938      2.00000
    100      -1.2667      2.00000
    101      -1.2380      2.00000
    102      -1.1839      2.00000
    103      -1.1684      2.00000
    104      -1.1426      2.00000
    105      -1.1169      2.00000
    106      -1.0854      2.00000
    107      -1.0447      2.00000
    108      -1.0281      2.00000
    109      -0.9940      2.00000
    110      -0.9709      2.00000
    111      -0.9537      2.00000
    112      -0.9353      2.00000
    113      -0.9112      2.00000
    114      -0.8715      2.00000
    115      -0.8497      2.00000
    116      -0.7981      2.00000
    117      -0.7896      2.00000
    118      -0.7631      2.00000
    119      -0.7186      2.00000
    120      -0.6776      2.00000
    121      -0.6564      2.00000
    122      -0.6369      2.00000
    123      -0.6014      2.00000
    124      -0.5787      2.00000
    125      -0.5577      2.00000
    126      -0.5229      2.00000
    127      -0.4899      2.00000
    128      -0.4673      2.00000
    129      -0.4354      2.00000
    130      -0.4060      2.00000
    131      -0.3540      2.00000
    132      -0.3225      2.00000
    133      -0.2908      2.00000
    134      -0.2763      2.00000
    135      -0.2383      2.00000
    136      -0.1997      2.00000
    137      -0.1702      2.00000
    138      -0.1442      2.00000
    139      -0.1116      2.00000
    140      -0.0898      2.00000
    141      -0.0521      2.00000
    142      -0.0346      2.00000
    143      -0.0187      2.00000
    144      -0.0039      2.00000
    145       0.0317      2.00000
    146       0.0802      2.00000
    147       0.1038      2.00000
    148       0.1492      2.00000
    149       0.1812      2.00000
    150       0.2107      2.00000
    151       0.2183      2.00000
    152       0.2603      2.00000
    153       0.3053      2.00000
    154       0.3134      2.00000
    155       0.3456      2.00000
    156       0.3786      2.00000
    157       0.4066      2.00000
    158       0.4407      2.00000
    159       0.4525      2.00000
    160       0.4947      2.00000
    161       0.5038      2.00000
    162       0.5610      2.00000
    163       0.5940      2.00000
    164       0.6135      2.00000
    165       0.6624      2.00000
    166       0.6762      2.00000
    167       0.6954      2.00000
    168       0.7377      2.00000
    169       0.7699      2.00000
    170       0.7922      2.00000
    171       0.8291      2.00000
    172       0.8708      2.00000
    173       0.8973      2.00000
    174       0.9372      2.00000
    175       0.9748      2.00000
    176       0.9935      2.00000
    177       1.0169      2.00000
    178       1.0377      2.00000
    179       1.0567      2.00000
    180       1.0872      2.00000
    181       1.1299      2.00000
    182       1.1523      2.00000
    183       1.1932      2.00000
    184       1.2122      2.00000
    185       1.2298      2.00000
    186       1.2614      2.00000
    187       1.2921      2.00000
    188       1.3251      2.00000
    189       1.3522      2.00000
    190       1.3784      2.00000
    191       1.4155      2.00000
    192       1.4592      2.00000
    193       1.4741      2.00000
    194       1.5207      2.00000
    195       1.5386      2.00000
    196       1.5717      2.00000
    197       1.5854      2.00000
    198       1.6148      2.00000
    199       1.6448      2.00000
    200       1.6620      2.00000
    201       1.6935      2.00000
    202       1.7401      2.00000
    203       1.7495      2.00000
    204       1.7838      2.00000
    205       1.8017      2.00000
    206       1.8209      2.00000
    207       1.8455      2.00000
    208       1.8689      2.00000
    209       1.9009      2.00000
    210       1.9271      2.00000
    211       1.9488      2.00000
    212       1.9691      2.00000
    213       2.0178      2.00000
    214       2.0304      2.00000
    215       2.0469      2.00000
    216       2.0778      2.00000
    217       2.1090      2.00000
    218       2.1367      2.00000
    219       2.1510      2.00000
    220       2.1796      2.00000
    221       2.2167      2.00000
    222       2.2437      2.00000
    223       2.2671      2.00000
    224       2.2832      2.00000
    225       2.3175      2.00000
    226       2.3468      2.00000
    227       2.3678      2.00000
    228       2.3938      2.00000
    229       2.4354      2.00000
    230       2.4551      2.00000
    231       2.4761      2.00000
    232       2.4977      2.00000
    233       2.5241      2.00000
    234       2.5726      2.00000
    235       2.6279      2.00000
    236       2.6417      2.00000
    237       2.6898      2.00000
    238       2.7021      2.00000
    239       2.7436      2.00000
    240       2.7809      2.00000
    241       2.8016      2.00000
    242       2.8383      2.00000
    243       2.8902      2.00000
    244       2.9248      2.00000
    245       2.9464      2.00000
    246       2.9814      2.00000
    247       3.0046      2.00000
    248       3.0606      2.00000
    249       3.0875      2.00000
    250       3.1325      2.00000
    251       3.1483      2.00000
    252       3.2408      2.00000
    253       3.3026      2.00000
    254       3.3300      2.00000
    255       3.4729      2.00000
    256       3.5560      2.00000
    257       7.7793      0.00000
    258       7.8190      0.00000
    259       7.8876      0.00000
    260       7.9761      0.00000
    261       8.0310      0.00000
    262       8.1231      0.00000
    263       8.2027      0.00000
    264       8.2878      0.00000
    265       8.3258      0.00000
    266       8.3472      0.00000
    267       8.4310      0.00000
    268       8.4868      0.00000
    269       8.5118      0.00000
    270       8.5435      0.00000
    271       8.5862      0.00000
    272       8.6455      0.00000
    273       8.6654      0.00000
    274       8.6964      0.00000
    275       8.7646      0.00000
    276       8.8214      0.00000
    277       8.8614      0.00000
    278       8.9002      0.00000
    279       8.9278      0.00000
    280       8.9479      0.00000
    281       8.9905      0.00000
    282       9.0036      0.00000
    283       9.0531      0.00000
    284       9.0896      0.00000
    285       9.1159      0.00000
    286       9.1524      0.00000
    287       9.2238      0.00000
    288       9.2294      0.00000
    289       9.2523      0.00000
    290       9.2877      0.00000
    291       9.3222      0.00000
    292       9.3644      0.00000
    293       9.3911      0.00000
    294       9.4488      0.00000
    295       9.4795      0.00000
    296       9.5318      0.00000
    297       9.5487      0.00000
    298       9.5795      0.00000
    299       9.6134      0.00000
    300       9.6725      0.00000
    301       9.7221      0.00000
    302       9.7521      0.00000
    303       9.8030      0.00000
    304       9.8675      0.00000
    305       9.9320      0.00000
    306       9.9758      0.00000
    307      10.0522      0.00000
    308      10.1447      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.5411      2.00000
      2     -16.3384      2.00000
      3     -16.2182      2.00000
      4     -16.1411      2.00000
      5     -15.8865      2.00000
      6     -15.8046      2.00000
      7     -15.6983      2.00000
      8     -15.5971      2.00000
      9     -15.5245      2.00000
     10     -15.4653      2.00000
     11     -15.4237      2.00000
     12     -15.3781      2.00000
     13     -15.3091      2.00000
     14     -15.2782      2.00000
     15     -15.2032      2.00000
     16     -15.1889      2.00000
     17     -15.1227      2.00000
     18     -15.0728      2.00000
     19     -15.0209      2.00000
     20     -14.9781      2.00000
     21     -14.9497      2.00000
     22     -14.9149      2.00000
     23     -14.8894      2.00000
     24     -14.8665      2.00000
     25     -14.8144      2.00000
     26     -14.7859      2.00000
     27     -14.7368      2.00000
     28     -14.6783      2.00000
     29     -14.6481      2.00000
     30     -14.5752      2.00000
     31     -14.5309      2.00000
     32     -14.4906      2.00000
     33     -14.4764      2.00000
     34     -14.4233      2.00000
     35     -14.3885      2.00000
     36     -14.3703      2.00000
     37     -14.3264      2.00000
     38     -14.3151      2.00000
     39     -14.2853      2.00000
     40     -14.2537      2.00000
     41     -14.2212      2.00000
     42     -14.2016      2.00000
     43     -14.1458      2.00000
     44     -14.1111      2.00000
     45     -14.0725      2.00000
     46     -14.0339      2.00000
     47     -13.9853      2.00000
     48     -13.9442      2.00000
     49     -13.9159      2.00000
     50     -13.8862      2.00000
     51     -13.8443      2.00000
     52     -13.8205      2.00000
     53     -13.7819      2.00000
     54     -13.7559      2.00000
     55     -13.7094      2.00000
     56     -13.6971      2.00000
     57     -13.6701      2.00000
     58     -13.6328      2.00000
     59     -13.5893      2.00000
     60     -13.5684      2.00000
     61     -13.5206      2.00000
     62     -13.3367      2.00000
     63     -13.3051      2.00000
     64     -13.1360      2.00000
     65      -2.7682      2.00000
     66      -2.7284      2.00000
     67      -2.7093      2.00000
     68      -2.5421      2.00000
     69      -2.4784      2.00000
     70      -2.4012      2.00000
     71      -2.3703      2.00000
     72      -2.3234      2.00000
     73      -2.2429      2.00000
     74      -2.1924      2.00000
     75      -2.1621      2.00000
     76      -2.0964      2.00000
     77      -2.0627      2.00000
     78      -2.0008      2.00000
     79      -1.9256      2.00000
     80      -1.8709      2.00000
     81      -1.8468      2.00000
     82      -1.8115      2.00000
     83      -1.7902      2.00000
     84      -1.7684      2.00000
     85      -1.7114      2.00000
     86      -1.6765      2.00000
     87      -1.6576      2.00000
     88      -1.6168      2.00000
     89      -1.5899      2.00000
     90      -1.5529      2.00000
     91      -1.5007      2.00000
     92      -1.4692      2.00000
     93      -1.4428      2.00000
     94      -1.4188      2.00000
     95      -1.3899      2.00000
     96      -1.3756      2.00000
     97      -1.3340      2.00000
     98      -1.3218      2.00000
     99      -1.2858      2.00000
    100      -1.2581      2.00000
    101      -1.2228      2.00000
    102      -1.1952      2.00000
    103      -1.1791      2.00000
    104      -1.1445      2.00000
    105      -1.1127      2.00000
    106      -1.0799      2.00000
    107      -1.0692      2.00000
    108      -1.0446      2.00000
    109      -1.0144      2.00000
    110      -0.9789      2.00000
    111      -0.9362      2.00000
    112      -0.9158      2.00000
    113      -0.8929      2.00000
    114      -0.8667      2.00000
    115      -0.8547      2.00000
    116      -0.8226      2.00000
    117      -0.7917      2.00000
    118      -0.7574      2.00000
    119      -0.7250      2.00000
    120      -0.6901      2.00000
    121      -0.6369      2.00000
    122      -0.6185      2.00000
    123      -0.6042      2.00000
    124      -0.5864      2.00000
    125      -0.5787      2.00000
    126      -0.5279      2.00000
    127      -0.5155      2.00000
    128      -0.4724      2.00000
    129      -0.4509      2.00000
    130      -0.4031      2.00000
    131      -0.3624      2.00000
    132      -0.3361      2.00000
    133      -0.2912      2.00000
    134      -0.2725      2.00000
    135      -0.2416      2.00000
    136      -0.1940      2.00000
    137      -0.1791      2.00000
    138      -0.1408      2.00000
    139      -0.1218      2.00000
    140      -0.0866      2.00000
    141      -0.0699      2.00000
    142      -0.0169      2.00000
    143       0.0030      2.00000
    144       0.0257      2.00000
    145       0.0620      2.00000
    146       0.0850      2.00000
    147       0.1100      2.00000
    148       0.1321      2.00000
    149       0.1535      2.00000
    150       0.2130      2.00000
    151       0.2368      2.00000
    152       0.2905      2.00000
    153       0.3142      2.00000
    154       0.3342      2.00000
    155       0.3639      2.00000
    156       0.3872      2.00000
    157       0.4419      2.00000
    158       0.4525      2.00000
    159       0.4965      2.00000
    160       0.5174      2.00000
    161       0.5465      2.00000
    162       0.5829      2.00000
    163       0.6195      2.00000
    164       0.6356      2.00000
    165       0.6479      2.00000
    166       0.6600      2.00000
    167       0.7146      2.00000
    168       0.7207      2.00000
    169       0.7512      2.00000
    170       0.7737      2.00000
    171       0.8045      2.00000
    172       0.8417      2.00000
    173       0.8671      2.00000
    174       0.8880      2.00000
    175       0.9378      2.00000
    176       0.9672      2.00000
    177       1.0153      2.00000
    178       1.0494      2.00000
    179       1.0789      2.00000
    180       1.1113      2.00000
    181       1.1357      2.00000
    182       1.1748      2.00000
    183       1.1871      2.00000
    184       1.2125      2.00000
    185       1.2361      2.00000
    186       1.2661      2.00000
    187       1.2952      2.00000
    188       1.3383      2.00000
    189       1.3496      2.00000
    190       1.3981      2.00000
    191       1.4164      2.00000
    192       1.4495      2.00000
    193       1.4870      2.00000
    194       1.4995      2.00000
    195       1.5346      2.00000
    196       1.5469      2.00000
    197       1.5785      2.00000
    198       1.6084      2.00000
    199       1.6314      2.00000
    200       1.6671      2.00000
    201       1.6886      2.00000
    202       1.7045      2.00000
    203       1.7160      2.00000
    204       1.7543      2.00000
    205       1.7731      2.00000
    206       1.8294      2.00000
    207       1.8412      2.00000
    208       1.8649      2.00000
    209       1.8988      2.00000
    210       1.9382      2.00000
    211       1.9594      2.00000
    212       1.9840      2.00000
    213       2.0098      2.00000
    214       2.0235      2.00000
    215       2.0491      2.00000
    216       2.0699      2.00000
    217       2.1047      2.00000
    218       2.1184      2.00000
    219       2.1470      2.00000
    220       2.1785      2.00000
    221       2.2013      2.00000
    222       2.2182      2.00000
    223       2.2524      2.00000
    224       2.2835      2.00000
    225       2.3229      2.00000
    226       2.3492      2.00000
    227       2.3814      2.00000
    228       2.4014      2.00000
    229       2.4369      2.00000
    230       2.4583      2.00000
    231       2.4951      2.00000
    232       2.5024      2.00000
    233       2.5314      2.00000
    234       2.5624      2.00000
    235       2.6151      2.00000
    236       2.6315      2.00000
    237       2.6662      2.00000
    238       2.7173      2.00000
    239       2.7484      2.00000
    240       2.8038      2.00000
    241       2.8209      2.00000
    242       2.8742      2.00000
    243       2.8952      2.00000
    244       2.9289      2.00000
    245       2.9458      2.00000
    246       2.9898      2.00000
    247       3.0153      2.00000
    248       3.0334      2.00000
    249       3.1056      2.00000
    250       3.1257      2.00000
    251       3.1650      2.00000
    252       3.2600      2.00000
    253       3.2912      2.00000
    254       3.3203      2.00000
    255       3.4583      2.00000
    256       3.5639      2.00000
    257       7.7634      0.00000
    258       7.8108      0.00000
    259       7.8842      0.00000
    260       7.9785      0.00000
    261       8.0940      0.00000
    262       8.1309      0.00000
    263       8.2001      0.00000
    264       8.2581      0.00000
    265       8.3357      0.00000
    266       8.3709      0.00000
    267       8.3918      0.00000
    268       8.4705      0.00000
    269       8.5047      0.00000
    270       8.5312      0.00000
    271       8.6008      0.00000
    272       8.6397      0.00000
    273       8.6915      0.00000
    274       8.7265      0.00000
    275       8.7594      0.00000
    276       8.8084      0.00000
    277       8.8519      0.00000
    278       8.8955      0.00000
    279       8.9147      0.00000
    280       8.9426      0.00000
    281       8.9689      0.00000
    282       9.0163      0.00000
    283       9.0413      0.00000
    284       9.0762      0.00000
    285       9.1109      0.00000
    286       9.1507      0.00000
    287       9.1630      0.00000
    288       9.2154      0.00000
    289       9.2990      0.00000
    290       9.3155      0.00000
    291       9.3649      0.00000
    292       9.3779      0.00000
    293       9.4072      0.00000
    294       9.4475      0.00000
    295       9.4756      0.00000
    296       9.5041      0.00000
    297       9.5846      0.00000
    298       9.5960      0.00000
    299       9.6327      0.00000
    300       9.6794      0.00000
    301       9.7283      0.00000
    302       9.7883      0.00000
    303       9.8341      0.00000
    304       9.8883      0.00000
    305       9.9401      0.00000
    306       9.9870      0.00000
    307      10.0463      0.00000
    308      10.1117      0.00000

 k-point     4 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.5406      2.00000
      2     -16.3380      2.00000
      3     -16.2142      2.00000
      4     -16.1458      2.00000
      5     -15.8970      2.00000
      6     -15.7915      2.00000
      7     -15.7044      2.00000
      8     -15.5931      2.00000
      9     -15.5325      2.00000
     10     -15.4613      2.00000
     11     -15.4150      2.00000
     12     -15.3609      2.00000
     13     -15.3306      2.00000
     14     -15.2844      2.00000
     15     -15.1958      2.00000
     16     -15.1851      2.00000
     17     -15.1173      2.00000
     18     -15.0719      2.00000
     19     -15.0395      2.00000
     20     -14.9782      2.00000
     21     -14.9465      2.00000
     22     -14.9332      2.00000
     23     -14.8917      2.00000
     24     -14.8436      2.00000
     25     -14.8215      2.00000
     26     -14.7781      2.00000
     27     -14.7200      2.00000
     28     -14.6885      2.00000
     29     -14.6572      2.00000
     30     -14.5552      2.00000
     31     -14.5325      2.00000
     32     -14.4952      2.00000
     33     -14.4647      2.00000
     34     -14.4320      2.00000
     35     -14.4065      2.00000
     36     -14.3698      2.00000
     37     -14.3409      2.00000
     38     -14.3150      2.00000
     39     -14.2762      2.00000
     40     -14.2569      2.00000
     41     -14.2045      2.00000
     42     -14.1910      2.00000
     43     -14.1771      2.00000
     44     -14.1070      2.00000
     45     -14.0629      2.00000
     46     -14.0485      2.00000
     47     -13.9725      2.00000
     48     -13.9464      2.00000
     49     -13.9069      2.00000
     50     -13.8813      2.00000
     51     -13.8468      2.00000
     52     -13.8159      2.00000
     53     -13.7823      2.00000
     54     -13.7614      2.00000
     55     -13.7230      2.00000
     56     -13.6837      2.00000
     57     -13.6696      2.00000
     58     -13.6272      2.00000
     59     -13.5931      2.00000
     60     -13.5724      2.00000
     61     -13.5225      2.00000
     62     -13.3391      2.00000
     63     -13.3024      2.00000
     64     -13.1367      2.00000
     65      -2.7614      2.00000
     66      -2.7427      2.00000
     67      -2.7089      2.00000
     68      -2.5310      2.00000
     69      -2.4611      2.00000
     70      -2.3977      2.00000
     71      -2.3651      2.00000
     72      -2.3204      2.00000
     73      -2.2733      2.00000
     74      -2.2234      2.00000
     75      -2.1530      2.00000
     76      -2.0761      2.00000
     77      -2.0160      2.00000
     78      -1.9930      2.00000
     79      -1.9472      2.00000
     80      -1.9061      2.00000
     81      -1.8608      2.00000
     82      -1.8224      2.00000
     83      -1.7952      2.00000
     84      -1.7328      2.00000
     85      -1.7098      2.00000
     86      -1.6894      2.00000
     87      -1.6407      2.00000
     88      -1.6150      2.00000
     89      -1.5618      2.00000
     90      -1.5369      2.00000
     91      -1.5106      2.00000
     92      -1.4900      2.00000
     93      -1.4658      2.00000
     94      -1.4263      2.00000
     95      -1.3882      2.00000
     96      -1.3462      2.00000
     97      -1.3370      2.00000
     98      -1.3088      2.00000
     99      -1.3003      2.00000
    100      -1.2669      2.00000
    101      -1.2428      2.00000
    102      -1.2086      2.00000
    103      -1.1963      2.00000
    104      -1.1777      2.00000
    105      -1.1480      2.00000
    106      -1.1207      2.00000
    107      -1.0680      2.00000
    108      -1.0398      2.00000
    109      -1.0114      2.00000
    110      -0.9656      2.00000
    111      -0.9378      2.00000
    112      -0.9083      2.00000
    113      -0.8839      2.00000
    114      -0.8512      2.00000
    115      -0.8250      2.00000
    116      -0.7977      2.00000
    117      -0.7680      2.00000
    118      -0.7585      2.00000
    119      -0.7033      2.00000
    120      -0.6799      2.00000
    121      -0.6598      2.00000
    122      -0.6297      2.00000
    123      -0.6096      2.00000
    124      -0.5803      2.00000
    125      -0.5495      2.00000
    126      -0.4762      2.00000
    127      -0.4648      2.00000
    128      -0.4410      2.00000
    129      -0.4092      2.00000
    130      -0.3989      2.00000
    131      -0.3709      2.00000
    132      -0.3166      2.00000
    133      -0.3034      2.00000
    134      -0.2729      2.00000
    135      -0.2477      2.00000
    136      -0.2185      2.00000
    137      -0.1966      2.00000
    138      -0.1621      2.00000
    139      -0.1246      2.00000
    140      -0.1011      2.00000
    141      -0.0723      2.00000
    142      -0.0432      2.00000
    143      -0.0270      2.00000
    144      -0.0072      2.00000
    145       0.0165      2.00000
    146       0.0580      2.00000
    147       0.0947      2.00000
    148       0.1338      2.00000
    149       0.1874      2.00000
    150       0.2100      2.00000
    151       0.2271      2.00000
    152       0.2606      2.00000
    153       0.2941      2.00000
    154       0.3175      2.00000
    155       0.3607      2.00000
    156       0.3801      2.00000
    157       0.4352      2.00000
    158       0.4530      2.00000
    159       0.4767      2.00000
    160       0.5329      2.00000
    161       0.5434      2.00000
    162       0.5720      2.00000
    163       0.6117      2.00000
    164       0.6313      2.00000
    165       0.6503      2.00000
    166       0.7009      2.00000
    167       0.7348      2.00000
    168       0.7616      2.00000
    169       0.7838      2.00000
    170       0.7948      2.00000
    171       0.8277      2.00000
    172       0.8600      2.00000
    173       0.8750      2.00000
    174       0.9064      2.00000
    175       0.9458      2.00000
    176       1.0034      2.00000
    177       1.0102      2.00000
    178       1.0456      2.00000
    179       1.0860      2.00000
    180       1.1010      2.00000
    181       1.1214      2.00000
    182       1.1343      2.00000
    183       1.1661      2.00000
    184       1.1937      2.00000
    185       1.2271      2.00000
    186       1.2823      2.00000
    187       1.3076      2.00000
    188       1.3331      2.00000
    189       1.3630      2.00000
    190       1.3787      2.00000
    191       1.4249      2.00000
    192       1.4623      2.00000
    193       1.4926      2.00000
    194       1.5039      2.00000
    195       1.5186      2.00000
    196       1.5459      2.00000
    197       1.5741      2.00000
    198       1.5947      2.00000
    199       1.6130      2.00000
    200       1.6255      2.00000
    201       1.6758      2.00000
    202       1.7217      2.00000
    203       1.7428      2.00000
    204       1.7559      2.00000
    205       1.7843      2.00000
    206       1.8189      2.00000
    207       1.8563      2.00000
    208       1.8844      2.00000
    209       1.8998      2.00000
    210       1.9230      2.00000
    211       1.9449      2.00000
    212       1.9628      2.00000
    213       2.0053      2.00000
    214       2.0285      2.00000
    215       2.0578      2.00000
    216       2.0925      2.00000
    217       2.1115      2.00000
    218       2.1325      2.00000
    219       2.1472      2.00000
    220       2.1801      2.00000
    221       2.2050      2.00000
    222       2.2369      2.00000
    223       2.2653      2.00000
    224       2.2917      2.00000
    225       2.3331      2.00000
    226       2.3528      2.00000
    227       2.3709      2.00000
    228       2.3870      2.00000
    229       2.4288      2.00000
    230       2.4488      2.00000
    231       2.4724      2.00000
    232       2.5073      2.00000
    233       2.5516      2.00000
    234       2.5822      2.00000
    235       2.6112      2.00000
    236       2.6307      2.00000
    237       2.6694      2.00000
    238       2.6900      2.00000
    239       2.7550      2.00000
    240       2.7736      2.00000
    241       2.8344      2.00000
    242       2.8509      2.00000
    243       2.8963      2.00000
    244       2.9353      2.00000
    245       2.9591      2.00000
    246       2.9739      2.00000
    247       3.0018      2.00000
    248       3.0481      2.00000
    249       3.0858      2.00000
    250       3.1184      2.00000
    251       3.1839      2.00000
    252       3.2728      2.00000
    253       3.2877      2.00000
    254       3.3269      2.00000
    255       3.4735      2.00000
    256       3.5475      2.00000
    257       7.7885      0.00000
    258       7.8221      0.00000
    259       7.8785      0.00000
    260       8.0058      0.00000
    261       8.0637      0.00000
    262       8.0942      0.00000
    263       8.2013      0.00000
    264       8.2642      0.00000
    265       8.3123      0.00000
    266       8.3872      0.00000
    267       8.4179      0.00000
    268       8.4573      0.00000
    269       8.5033      0.00000
    270       8.5385      0.00000
    271       8.6013      0.00000
    272       8.6324      0.00000
    273       8.6660      0.00000
    274       8.7067      0.00000
    275       8.7867      0.00000
    276       8.7954      0.00000
    277       8.8324      0.00000
    278       8.8626      0.00000
    279       8.9128      0.00000
    280       8.9535      0.00000
    281       8.9767      0.00000
    282       9.0199      0.00000
    283       9.0704      0.00000
    284       9.0949      0.00000
    285       9.1366      0.00000
    286       9.1603      0.00000
    287       9.2053      0.00000
    288       9.2508      0.00000
    289       9.2864      0.00000
    290       9.3089      0.00000
    291       9.3187      0.00000
    292       9.3587      0.00000
    293       9.4033      0.00000
    294       9.4543      0.00000
    295       9.4696      0.00000
    296       9.4895      0.00000
    297       9.5340      0.00000
    298       9.6076      0.00000
    299       9.6257      0.00000
    300       9.6548      0.00000
    301       9.7334      0.00000
    302       9.7633      0.00000
    303       9.8238      0.00000
    304       9.8433      0.00000
    305       9.9025      0.00000
    306       9.9853      0.00000
    307      10.0259      0.00000
    308      10.1133      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
 -5.697   0.000   0.006  -0.013  -0.003  -7.127   0.000   0.008
  0.000  -5.700  -0.006   0.000   0.017   0.000  -7.131  -0.008
  0.006  -0.006  -5.688  -0.005  -0.000   0.008  -0.008  -7.114
 -0.013   0.000  -0.005  -5.698   0.001  -0.017   0.000  -0.007
 -0.003   0.017  -0.000   0.001  -5.685  -0.004   0.022  -0.001
 -7.127   0.000   0.008  -0.017  -0.004  -8.897   0.000   0.011
  0.000  -7.131  -0.008   0.000   0.022   0.000  -8.902  -0.010
  0.008  -0.008  -7.114  -0.007  -0.001   0.011  -0.010  -8.880
 -0.017   0.000  -0.007  -7.128   0.002  -0.022   0.001  -0.010
 -0.004   0.022  -0.001   0.002  -7.110  -0.005   0.029  -0.001
  0.002   0.016   0.005   0.005  -0.000   0.003   0.020   0.007
  0.003   0.027   0.009   0.009  -0.000   0.004   0.034   0.011
 -0.062   0.048  -0.023  -0.045  -0.016  -0.077   0.060  -0.030
 -0.045   0.065   0.016  -0.053  -0.012  -0.055   0.082   0.020
  0.089  -0.045   0.012   0.024  -0.012   0.111  -0.055   0.016
  0.089  -0.076   0.032   0.061   0.022   0.111  -0.094   0.040
  0.061  -0.087  -0.032   0.077   0.017   0.075  -0.108  -0.041
 -0.120   0.061  -0.020  -0.043   0.022  -0.149   0.075  -0.025
 total augmentation occupancy for first ion, spin component:           1
 11.183   0.797  -0.792  -2.331   1.045  -7.154  -0.586   0.537   1.584  -0.674   0.210  -0.284   0.265   0.486  -0.702   0.020
  0.797  11.737  -1.792  -1.914  -0.194  -0.584  -7.570   1.200   1.266   0.100  -0.729   0.031  -0.050  -0.517   0.491  -0.040
 -0.792  -1.792   5.105   2.279  -0.357   0.542   1.195  -3.207  -1.500   0.244   0.102  -0.018  -0.032   0.256   0.116   0.008
 -2.331  -1.914   2.279  11.597  -1.894   1.579   1.272  -1.496  -7.474   1.239   0.269  -0.156   0.476   0.214   0.220   0.018
  1.045  -0.194  -0.357  -1.894   4.861  -0.675   0.107   0.237   1.228  -3.007  -0.034   0.082  -0.205   0.147  -0.206  -0.004
 -7.154  -0.584   0.542   1.579  -0.675   4.625   0.417  -0.370  -1.076   0.444  -0.086   0.146  -0.158  -0.300   0.450  -0.012
 -0.586  -7.570   1.195   1.272   0.107   0.417   4.929  -0.807  -0.853  -0.058   0.467  -0.008   0.009   0.345  -0.300   0.025
  0.537   1.200  -3.207  -1.496   0.237  -0.370  -0.807   2.025   0.997  -0.163  -0.058  -0.001   0.026  -0.173  -0.075  -0.005
  1.584   1.266  -1.500  -7.474   1.228  -1.076  -0.853   0.997   4.861  -0.813  -0.133   0.061  -0.294  -0.133  -0.162  -0.012
 -0.674   0.100   0.244   1.239  -3.007   0.444  -0.058  -0.163  -0.813   1.871   0.021  -0.051   0.133  -0.089   0.134   0.003
  0.210  -0.729   0.102   0.269  -0.034  -0.086   0.467  -0.058  -0.133   0.021   0.879  -0.752   0.105   0.074  -0.113  -0.002
 -0.284   0.031  -0.018  -0.156   0.082   0.146  -0.008  -0.001   0.061  -0.051  -0.752   0.975  -0.127  -0.024   0.082   0.005
  0.265  -0.050  -0.032   0.476  -0.205  -0.158   0.009   0.026  -0.294   0.133   0.105  -0.127   0.436  -0.084  -0.032   0.002
  0.486  -0.517   0.256   0.214   0.147  -0.300   0.345  -0.173  -0.133  -0.089   0.074  -0.024  -0.084   0.454   0.009   0.007
 -0.702   0.491   0.116   0.220  -0.206   0.450  -0.300  -0.075  -0.162   0.134  -0.113   0.082  -0.032   0.009   0.450  -0.001
  0.020  -0.040   0.008   0.018  -0.004  -0.012   0.025  -0.005  -0.012   0.003  -0.002   0.005   0.002   0.007  -0.001   0.001
  0.015   0.009  -0.012   0.010  -0.004  -0.010  -0.005   0.007  -0.006   0.002   0.007  -0.011   0.006  -0.001  -0.002  -0.000
  0.001   0.016  -0.015  -0.035   0.008   0.000  -0.011   0.009   0.021  -0.004  -0.003   0.004   0.000  -0.002  -0.000  -0.000


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


    CHARGE:  cpu time      0.6392: real time      0.6452
    FORLOC:  cpu time      0.1096: real time      0.1104
    FORNL :  cpu time      3.7951: real time      3.9295
    STRESS:  cpu time     31.6864: real time     32.2221
    FORCOR:  cpu time      0.5834: real time      0.5866
    FORHAR:  cpu time      0.1348: real time      0.1358
    MIXING:  cpu time      0.0079: real time      0.0079
    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  1957.98899  1957.98899  1957.98899
  Ewald   -8158.65028 -8374.63829 -8218.65852    88.46881    82.29960   450.37301
  Hartree  3086.17654  2800.33415  3066.63677    18.34915    42.89171    77.25531
  E(xc)   -2630.44439 -2636.24505 -2622.99818    -2.12950    -0.74354   -13.35906
  Local   -3089.29371 -2589.18276 -3014.94297  -106.35466  -127.28969  -499.92732
  n-local -1269.69092 -1251.30521 -1298.87439     7.34043     2.12282    48.62031
  augment   494.19288   490.96322   497.51663    -0.50257    -0.05336    -3.22807
  Kinetic  9662.01624  9610.19040  9675.20940    -3.47340     7.02028   -14.99106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      52.29535     8.10545    41.87773     1.69825     6.24781    44.74310
  in kB      77.70829    12.04430    62.22823     2.52352     9.28393    66.48603
  external pressure =       50.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1078.22
      direct lattice vectors                 reciprocal lattice vectors
    10.129786000  0.000000000  0.000000000     0.098718769  0.000000000  0.016470596
     1.730355000  0.000000000-10.371119000     0.000000000  0.000000000 -0.096421611
     0.000000000 10.263143000  0.000000000     0.000000000  0.097436039  0.000000000

  length of vectors
    10.129786000 10.514477530 10.263143000     0.100083344  0.096421611  0.097436039


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+02 -.248E+02 0.106E+02   -.119E+02 0.243E+02 -.125E+02   -.623E-01 0.218E+01 -.164E+01   0.355E-02 0.170E-03 -.346E-02
   -.655E+01 0.371E+02 0.156E+02   0.750E+01 -.353E+02 -.149E+02   0.227E+00 -.446E+01 -.606E-01   0.131E-02 0.291E-03 0.867E-03
   -.387E+02 -.409E+01 0.218E+01   0.370E+02 0.337E+01 -.289E+01   0.205E+01 0.147E+01 0.133E+01   -.934E-03 -.402E-03 -.113E-02
   0.165E+02 0.168E+01 -.243E+02   -.152E+02 -.327E+01 0.242E+02   -.231E+01 -.218E+01 0.400E+01   0.784E-03 -.937E-03 0.359E-03
   0.412E+02 -.159E+02 -.324E+02   -.406E+02 0.153E+02 0.316E+02   -.291E+01 0.134E+01 0.242E+01   -.505E-03 0.205E-02 0.264E-03
   -.240E+02 -.446E-01 0.165E+02   0.245E+02 -.575E+00 -.158E+02   0.108E+01 -.115E+01 0.812E+00   0.214E-02 -.129E-02 0.120E-02
   0.186E+02 0.158E+02 -.125E+02   -.200E+02 -.175E+02 0.121E+02   -.305E+01 -.119E+01 0.762E+00   -.166E-02 -.298E-02 0.401E-03
   -.168E+02 -.282E+02 0.781E+01   0.174E+02 0.271E+02 -.662E+01   0.165E+01 0.894E+00 -.572E+00   0.237E-02 -.227E-02 0.543E-03
   -.991E+01 0.128E+02 -.400E+02   0.106E+02 -.154E+02 0.392E+02   0.130E+01 -.245E+01 0.231E+01   0.801E-03 -.388E-02 0.355E-03
   -.230E+02 -.132E+02 -.338E+02   0.219E+02 0.129E+02 0.320E+02   0.152E+01 0.129E+01 0.309E+01   -.845E-03 0.184E-03 -.122E-02
   0.320E+02 0.232E+02 -.164E+02   -.298E+02 -.230E+02 0.147E+02   -.382E+01 -.269E+01 0.242E+01   0.180E-02 -.721E-03 -.160E-02
   0.943E+01 0.709E+01 0.192E+02   -.960E+01 -.790E+01 -.203E+02   -.100E+01 0.677E+00 -.266E+01   -.133E-02 -.111E-03 -.263E-02
   0.523E+01 -.154E+02 0.447E+02   -.438E+01 0.166E+02 -.439E+02   -.310E+01 0.186E+01 -.436E+01   -.945E-03 0.166E-02 -.117E-02
   0.170E+02 -.204E+02 -.554E+01   -.150E+02 0.204E+02 0.561E+01   -.111E+01 0.228E+01 -.113E+00   0.263E-02 0.108E-02 0.743E-05
   -.233E+02 0.168E+02 -.748E+01   0.231E+02 -.181E+02 0.936E+01   0.740E+00 0.655E+00 0.961E+00   0.232E-03 -.135E-02 0.212E-02
   0.176E+01 0.551E+01 0.213E+01   -.131E+01 -.556E+01 -.185E+01   -.241E+01 -.490E+00 -.181E+01   0.265E-02 0.228E-02 0.591E-04
   -.117E+01 -.991E+01 -.216E+02   0.958E+00 0.969E+01 0.231E+02   0.247E+01 0.140E+01 0.145E+01   0.360E-03 0.313E-03 0.209E-02
   0.313E+01 -.425E+01 0.154E+02   -.293E+01 0.509E+01 -.138E+02   -.908E-01 0.167E+01 -.150E+01   -.259E-03 0.167E-02 0.268E-02
   -.183E+01 -.543E+00 0.349E+02   0.156E+01 -.756E-02 -.331E+02   -.223E+00 0.119E+01 -.596E+00   -.517E-03 -.420E-03 0.718E-03
   -.214E+02 0.241E+01 0.104E+02   0.218E+02 -.196E+01 -.119E+02   0.762E+00 -.130E+01 -.116E+01   0.597E-03 -.419E-03 -.204E-02
   -.175E+02 -.362E+02 -.137E+02   0.173E+02 0.354E+02 0.136E+02   0.293E+01 0.277E+01 -.254E-01   0.904E-04 0.567E-03 0.331E-05
   -.268E+01 0.328E+01 0.418E+02   0.403E+01 -.270E+01 -.390E+02   -.208E+01 -.135E+01 -.305E+01   0.143E-02 0.405E-04 0.386E-02
   0.112E+02 -.746E+01 -.148E+01   -.114E+02 0.831E+01 0.123E+01   -.192E+01 0.228E+01 0.445E+00   0.150E-02 0.145E-02 -.263E-03
   -.971E+00 -.506E+01 -.663E+01   0.963E-01 0.636E+01 0.641E+01   0.224E+01 0.204E+00 -.143E+01   -.129E-02 0.324E-02 -.226E-02
   -.278E+02 0.154E+02 0.117E+02   0.265E+02 -.141E+02 -.111E+02   0.213E+01 -.300E+01 -.267E+00   -.372E-02 0.117E-03 0.147E-02
   0.118E+02 0.111E+02 -.241E+02   -.120E+02 -.111E+02 0.242E+02   0.174E+01 -.204E+01 0.339E+01   -.110E-02 -.188E-02 0.508E-03
   -.168E+02 0.368E+01 -.308E+02   0.157E+02 -.476E+01 0.299E+02   0.239E+01 0.161E+00 0.331E+01   -.556E-03 -.185E-02 -.112E-02
   -.192E+01 -.239E+02 -.125E+02   0.180E+01 0.224E+02 0.116E+02   0.366E+01 0.257E+00 0.999E+00   -.727E-03 -.627E-03 -.203E-03
   0.313E+02 0.111E+02 -.497E+01   -.314E+02 -.119E+02 0.208E+01   -.377E+00 -.103E+01 -.639E+00   -.196E-02 -.281E-02 -.244E-02
   0.325E+01 0.734E+01 0.697E+00   -.382E+01 -.722E+01 0.266E+01   0.677E+00 -.200E+01 0.732E+00   -.220E-02 -.349E-03 0.432E-02
   0.196E+02 -.271E+02 -.895E+01   -.216E+02 0.275E+02 0.876E+01   -.343E+01 0.309E+01 0.468E+00   -.271E-02 0.227E-02 0.196E-03
   -.827E+01 0.378E+02 0.742E+01   0.813E+01 -.350E+02 -.901E+01   0.391E+01 -.189E+01 -.140E+01   -.825E-03 0.399E-02 -.287E-02
   -.239E+02 0.180E+02 -.148E+01   0.294E+02 -.211E+02 0.421E+01   -.545E+01 0.193E+01 -.224E+01   0.302E-03 -.133E-04 0.476E-02
   -.124E+02 0.129E+02 -.157E+02   0.237E+02 -.190E+02 0.111E+02   -.898E+01 0.741E+01 0.576E+01   0.527E-02 -.486E-02 -.447E-02
   -.154E+02 -.182E+01 0.131E+02   0.241E+02 0.410E+01 -.161E+02   -.102E+02 -.240E+01 0.391E+01   0.771E-02 -.188E-02 -.336E-02
   0.263E+02 -.156E+02 -.577E+01   -.248E+02 0.127E+02 -.930E+01   -.169E+01 0.420E+01 0.149E+02   -.590E-03 0.858E-03 -.619E-02
   -.164E+02 -.370E+01 0.918E+01   0.132E+02 0.743E+01 -.911E+01   0.327E+01 -.444E+01 0.809E+00   -.148E-02 0.224E-03 0.146E-02
   -.530E+00 0.417E+02 0.880E+01   -.636E+01 -.495E+02 -.112E+02   0.605E+01 0.568E+01 0.291E+01   -.235E-02 -.402E-02 -.280E-03
   0.447E+02 -.119E+02 -.224E+02   -.517E+02 0.170E+02 0.310E+02   0.621E+01 -.622E+01 -.898E+01   -.561E-03 0.321E-02 0.465E-02
   -.387E+01 -.664E+00 -.172E+02   0.479E+01 0.111E+02 0.106E+02   -.246E+01 -.854E+01 0.571E+01   0.188E-02 0.210E-02 -.351E-02
   -.105E+02 0.219E+02 -.171E+02   0.132E+02 -.277E+02 0.133E+02   -.283E+01 0.465E+01 0.306E+01   -.645E-03 -.372E-02 -.109E-02
   -.288E+02 0.485E+01 0.268E+02   0.320E+02 -.454E+01 -.352E+02   -.206E+01 -.129E+01 0.752E+01   0.746E-04 0.969E-03 -.121E-02
   -.130E+02 -.183E+02 -.247E+02   0.167E+02 0.254E+02 0.196E+02   -.160E+01 -.623E+01 0.512E+01   -.139E-02 0.445E-03 -.857E-03
   -.131E+02 0.277E+02 -.268E+02   0.163E+02 -.303E+02 0.265E+02   -.377E+01 0.200E+01 0.106E+01   0.211E-02 -.171E-02 0.308E-03
   -.193E+02 -.389E+02 -.409E+01   0.141E+02 0.364E+02 -.351E+00   0.613E+01 0.377E+01 0.413E+01   -.152E-02 -.214E-02 -.179E-02
   0.908E+01 0.547E+01 -.143E+02   -.583E+01 -.651E+01 0.132E+02   -.369E+01 0.141E+01 0.156E+01   0.458E-02 -.211E-02 -.239E-02
   -.365E+02 0.844E+01 0.263E+02   0.349E+02 -.808E+01 -.261E+02   0.241E+01 -.829E+00 -.112E+00   -.155E-02 0.525E-02 0.223E-02
   -.895E+01 0.272E+02 0.257E+02   0.892E+01 -.247E+02 -.285E+02   -.551E+00 -.257E+01 0.211E+01   0.791E-03 0.210E-02 -.186E-02
   -.172E+02 0.611E+02 -.290E+02   0.170E+02 -.734E+02 0.310E+02   0.447E+00 0.985E+01 -.182E+01   -.128E-02 -.463E-02 0.975E-03
   0.693E+01 0.288E+02 0.568E+01   -.114E+01 -.308E+02 -.353E+01   -.667E+01 0.238E+01 -.401E+01   0.509E-02 0.135E-02 0.232E-02
   0.720E+00 -.700E+01 0.228E+01   -.135E+01 0.115E+02 -.947E+01   0.218E+01 -.562E+01 0.745E+01   -.485E-03 0.148E-02 -.471E-02
   -.138E+02 -.201E+02 -.218E+02   0.566E+01 0.266E+02 0.328E+02   0.833E+01 -.574E+01 -.111E+02   -.402E-02 0.267E-02 0.771E-02
   -.363E+01 -.284E+01 0.268E+02   -.240E+01 0.461E+01 -.267E+02   0.616E+01 -.132E+01 -.222E+00   -.202E-02 0.124E-02 -.257E-02
   0.958E+01 0.981E+01 -.307E+02   -.928E+01 -.121E+02 0.395E+02   -.830E+00 0.496E+00 -.747E+01   0.454E-02 0.270E-05 0.339E-02
   -.358E+02 -.303E+02 0.498E+01   0.450E+02 0.335E+02 -.779E+01   -.104E+02 -.318E+01 0.443E+01   0.454E-02 0.359E-03 -.346E-02
   -.348E+02 0.302E+02 -.139E+02   0.424E+02 -.366E+02 0.265E+02   -.793E+01 0.578E+01 -.135E+02   0.355E-02 -.565E-03 0.882E-02
   0.241E+02 0.270E+02 -.131E+02   -.285E+02 -.432E+02 0.159E+02   0.330E+01 0.146E+02 -.642E+01   -.724E-03 -.249E-02 0.430E-02
   0.130E+02 -.237E+02 -.742E+00   -.139E+02 0.287E+02 -.365E+01   0.321E+00 -.520E+01 0.357E+01   -.240E-02 0.458E-03 -.272E-02
   -.189E+02 -.756E+01 -.948E+01   0.211E+02 0.698E+01 0.918E+01   -.259E+01 0.272E+00 0.973E+00   0.550E-02 0.491E-03 0.251E-02
   0.751E+01 0.321E+02 -.205E+02   -.546E+01 -.288E+02 0.241E+02   -.261E+01 -.409E+01 -.213E+01   0.308E-02 0.184E-02 0.202E-02
   -.135E+02 -.973E+01 0.243E+02   0.934E+01 0.603E+01 -.181E+02   0.539E+01 0.384E+01 -.609E+01   -.414E-02 -.190E-02 0.259E-02
   -.843E+01 -.939E+01 -.661E+01   0.595E+01 0.685E+01 0.469E+01   0.265E+01 0.226E+01 0.127E+01   0.120E-02 0.798E-03 -.963E-04
   0.125E+00 0.229E+02 0.148E+02   -.678E+01 -.230E+02 -.160E+02   0.661E+01 0.109E+00 -.296E+00   -.437E-02 0.115E-02 -.145E-02
   -.537E+01 -.249E+01 0.434E+02   0.597E+01 -.365E+01 -.406E+02   -.152E+01 0.682E+01 -.521E+01   0.322E-02 -.350E-02 0.151E-02
   0.123E+02 -.140E+02 -.753E+01   -.172E+02 0.144E+02 0.794E+01   0.498E+01 -.870E+00 0.748E-01   -.197E-02 0.345E-02 0.152E-02
   -.223E+02 -.813E+01 -.390E+02   0.230E+02 0.166E+02 0.384E+02   -.169E+01 -.813E+01 0.728E+00   0.672E-03 0.635E-02 -.238E-02
   -.355E+02 0.650E+01 -.517E+01   0.344E+02 -.355E+01 0.140E+02   0.245E+01 -.340E+01 -.812E+01   -.160E-02 0.169E-02 0.336E-02
   0.100E+02 0.531E+01 -.958E+00   -.126E+02 -.561E+00 -.550E+01   0.181E+01 -.633E+01 0.775E+01   0.256E-02 0.408E-02 -.642E-02
   -.497E+02 -.257E+02 0.959E+01   0.483E+02 0.328E+02 -.738E+01   0.293E+01 -.645E+01 -.229E+01   -.154E-02 0.327E-02 0.553E-03
   -.122E+02 -.336E+02 0.806E+01   0.134E+02 0.289E+02 -.990E+01   -.182E+01 0.489E+01 0.145E+01   0.382E-02 -.200E-02 0.133E-02
   -.514E+01 0.340E+02 -.389E+01   0.682E+01 -.367E+02 0.257E+01   -.156E+01 0.271E+01 0.123E+01   0.544E-03 -.364E-02 0.825E-03
   -.273E+00 0.232E+02 -.220E+02   -.212E+01 -.250E+02 0.233E+02   0.311E+01 0.115E+01 -.533E+00   0.886E-03 -.701E-03 -.524E-03
   -.739E+01 -.189E+02 0.101E+02   0.112E+02 0.165E+02 -.875E+01   -.437E+01 0.368E+01 -.216E+01   0.379E-02 -.375E-02 0.148E-02
   -.916E+01 -.376E+02 -.570E+01   0.152E+02 0.356E+02 0.768E+01   -.591E+01 0.371E+01 -.168E+01   0.429E-02 -.214E-02 0.961E-03
   -.990E+01 -.142E+02 -.421E+01   0.101E+02 0.178E+02 0.112E+02   0.125E+01 -.246E+01 -.682E+01   0.127E-03 0.620E-03 0.265E-02
   -.626E+01 0.490E+00 -.224E+02   0.512E+01 0.477E+01 0.220E+02   0.168E+01 -.550E+01 0.240E+01   -.717E-03 0.518E-02 -.659E-02
   0.132E+02 -.161E+02 0.215E+01   -.794E+01 0.154E+02 -.724E+01   -.422E+01 0.153E+01 0.354E+01   -.288E-03 0.430E-02 0.713E-03
   -.175E+01 0.310E+02 0.896E+01   0.326E+01 -.333E+02 -.155E+02   -.184E+01 0.110E+01 0.682E+01   -.234E-02 -.279E-03 -.363E-02
   0.211E+02 0.127E+02 0.163E+02   -.294E+02 -.236E+02 -.192E+02   0.799E+01 0.131E+02 0.158E+01   -.313E-02 -.604E-02 0.195E-03
   -.203E+02 -.168E+02 0.220E+02   0.245E+02 0.278E+02 -.278E+02   -.492E+01 -.902E+01 0.360E+01   0.678E-03 0.298E-02 -.300E-02
   0.665E+01 0.183E+02 0.438E+02   -.835E+01 -.152E+02 -.392E+02   0.224E+01 -.386E+01 -.720E+01   -.629E-02 0.535E-03 0.420E-02
   0.283E+02 0.208E+02 -.201E+02   -.263E+02 -.288E+02 0.201E+02   -.338E+01 0.734E+01 0.121E+01   -.135E-02 -.278E-02 -.293E-02
   0.504E+02 0.630E+01 0.383E+02   -.527E+02 -.738E+01 -.434E+02   0.287E-01 0.258E+01 0.558E+01   -.203E-02 -.354E-02 -.219E-02
   0.380E+02 -.122E+02 0.919E+01   -.363E+02 0.212E+01 -.996E+01   -.353E+01 0.102E+02 0.215E+01   -.171E-03 -.938E-02 0.107E-02
   0.232E+01 0.152E+02 -.156E+02   0.392E+00 -.153E+02 0.164E+02   -.185E+01 -.101E+01 -.168E+01   -.123E-02 0.184E-02 -.102E-02
   0.272E+02 -.279E+02 0.126E+02   -.247E+02 0.343E+02 -.174E+02   -.390E+01 -.535E+01 0.297E+01   0.274E-02 -.106E-02 -.183E-02
   0.201E+02 -.310E+02 0.299E+02   -.186E+02 0.328E+02 -.293E+02   -.112E+01 0.538E+00 -.184E+01   0.116E-02 -.232E-02 -.152E-02
   0.414E+02 -.508E+01 0.398E+01   -.348E+02 0.110E+02 -.385E+01   -.921E+01 -.442E+01 0.800E+00   0.396E-02 0.470E-02 -.426E-02
   0.507E+02 -.174E+02 -.245E+01   -.597E+02 0.157E+02 0.363E+01   0.790E+01 0.247E+01 -.159E+01   -.472E-02 -.585E-02 0.213E-02
   0.499E+02 0.797E+01 -.142E+02   -.589E+02 -.136E+02 0.154E+02   0.891E+01 0.641E+01 -.934E+00   -.595E-02 -.945E-03 0.154E-03
   -.980E+01 -.452E+00 -.529E+01   0.313E+01 -.470E+01 0.110E+02   0.722E+01 0.638E+01 -.548E+01   -.371E-02 -.216E-02 0.689E-02
   0.135E+02 -.196E+02 0.962E+01   -.211E+02 0.256E+02 -.124E+02   0.898E+01 -.729E+01 0.404E+01   -.637E-02 0.385E-02 -.398E-02
   0.112E+02 -.283E+02 -.290E+02   -.815E+01 0.313E+02 0.295E+02   -.366E+01 -.240E+01 -.400E+00   -.116E-02 -.816E-03 0.359E-02
   0.423E+02 -.321E+02 0.201E+02   -.495E+02 0.348E+02 -.214E+02   0.758E+01 0.110E+00 0.889E+00   -.316E-02 0.193E-02 -.862E-03
   -.170E+02 0.137E+02 0.299E+02   0.123E+02 -.193E+02 -.353E+02   0.556E+01 0.558E+01 0.552E+01   -.367E-02 -.800E-03 -.265E-02
   -.115E+02 -.500E+01 0.167E+02   0.221E+02 0.134E+02 -.169E+02   -.987E+01 -.815E+01 0.109E+01   0.496E-02 0.624E-02 -.259E-03
 -----------------------------------------------------------------------------------------------
   0.951E+00 -.170E+02 -.270E+02   0.284E-12 -.185E-12 -.192E-12   -.982E+00 0.171E+02 0.269E+02   0.287E-02 -.469E-02 -.527E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.40262      7.59496     -9.10077         1.575177      1.330752     -3.538164
      9.27324      2.66718     -3.75485         1.166337     -1.960546      0.651676
      9.04006     10.08407     -1.34355        -0.003662      0.504736      0.366611
     10.45324      2.58761     -9.29503        -0.642128     -3.542354      3.392839
     10.17723     10.19521     -6.54370        -1.912133      0.645921      1.299418
      8.99299      5.38080     -1.34727         1.465509     -1.682114      1.508357
      9.99797      5.66164     -6.59486        -4.060154     -2.745413      0.113744
      4.06509      2.56308     -3.62201         2.161022     -0.404899      0.700634
      1.86464      5.37290     -4.18365         1.898365     -4.811950      1.164616
      1.48071      2.50722     -1.38698        -0.159761      0.654446      0.800545
      5.31632      2.60516     -8.73432        -1.065002     -2.143604      0.385304
      2.92043      4.93966     -9.05261        -1.038381     -0.273822     -3.492497
      5.28479      7.35670     -8.69970        -1.826752      2.877095     -2.967491
      2.54170      7.97435     -6.81766         1.329406      2.052918      0.078364
      4.63238      5.41921     -6.30924         0.389829     -0.886029      2.737784
      4.38713      7.77451     -3.78168        -1.410449     -0.334228     -1.229259
      1.93337     10.18087     -4.07044         1.966737      0.918636      2.853180
      1.63382      7.78546     -1.38577         0.224611      2.427942      0.301103
      3.82821      5.15143     -1.12031        -0.548901      0.455424      1.269835
      2.82160      0.07458     -9.07532         1.049343     -0.645265     -2.679311
      1.92977      2.48325     -6.41285         2.351453      1.396510     -0.220755
      4.82588      0.35097     -6.24923        -0.406801     -0.552217      0.282794
      3.97174     10.25097     -1.10832        -1.747035      2.923356      0.134789
      7.92451      0.06928     -9.21975         1.048177      1.571376     -1.578620
      7.20379      0.01406     -4.15931         0.240223     -1.297658      0.343224
      8.07361      5.06584     -9.46649         1.248680     -1.742931      3.123376
      7.74071      2.94789     -6.74119         0.990235     -0.977882      2.005332
      6.82177      4.87072     -4.20543         3.017913     -1.393136      0.027461
      6.75829      2.64756     -1.37753        -0.419061     -1.734583     -3.612490
      7.56902      8.08736     -6.89387        -0.028730     -1.524328      4.227224
      9.34123      7.39529     -3.87447        -5.039369      3.137424      0.201434
      6.45886      7.74788     -1.33595         3.203996      1.382863     -2.925098
     10.29670      6.67990     -2.30160         0.055208     -1.231968      0.498367
     11.28364      6.60524     -7.61322         2.288975      1.294560      1.171365
     11.69460      6.33253    -10.06015        -1.449368     -0.123786      0.887939
     11.15406      1.22822     -7.57130        -0.273106      1.339776     -0.148285
      8.23875      3.77020     -2.46420         0.011999     -0.705991      0.885661
     10.15680      1.64256     -2.19171        -0.842790     -2.125336      0.515394
      0.84549      1.46181     -5.04928        -0.751256     -1.167158     -0.318719
      7.93686      3.82805     -0.03196        -1.545977      1.874825     -0.860864
      9.14024      4.27334     -7.70935        -0.046227     -1.146502     -0.678592
     11.77623      1.39321    -10.04279         1.153054     -0.982092     -0.840093
     10.61991      6.48885     -4.90306         2.100481      0.816389      0.097845
      3.61339      4.35879     -4.79611        -0.565449     -0.594190      0.776575
      3.03347      3.73736     -2.19370         0.986706      1.264216     -0.308223
      4.99711      1.54317     -1.96587        -0.423417      0.365482      0.443933
      0.37888      4.08352     -0.58322         0.816300     -0.464864      0.017809
      4.71368      4.06418     -9.91685        -0.584270     -0.054221     -0.740849
      4.02902      4.14643     -7.60065         0.214116     -2.501498      0.140141
      6.21889      1.55540     -6.90659        -0.873618      0.403321     -1.859245
      6.49332      1.36514     -9.75701         1.541818     -1.162581      0.250063
      5.48288      0.79284     -4.42157         0.144945      0.843444     -0.066509
      3.60982      6.48227     -7.90972         0.122916      0.451563     -0.121447
      3.32205      6.83999     -5.50302        -0.520289     -1.811122      1.324500
      4.00680      8.96730     -7.92261        -1.114987      0.039102      1.615578
      6.04588      6.71427     -7.07057        -0.292217     -0.588797     -1.002194
      1.14098      9.02994     -5.32881        -1.095054     -1.567429     -3.584275
      6.61858      6.27792     -9.63931        -0.570733     -0.184688     -0.820547
      3.54158      9.26040     -5.22051        -0.336706     -0.308601      0.679455
      2.73244      6.69826     -2.98604        -0.549235     -0.737014      1.491923
      2.33625      6.35830     -0.19042         1.224715      0.130796      0.107808
      3.17378      9.10818     -2.56060         0.168396     -0.272836     -0.647745
      4.85541      6.77307     -1.72134        -0.057901      0.012705     -1.467349
      1.88174      8.80947    -10.29416        -0.908719      0.674762     -2.375021
      0.52978      9.30345     -2.81706         0.003518     -0.541019      0.490965
      5.57291      6.26417     -4.51386        -1.085061      0.345516      0.161456
      2.47556      9.12778     -0.16478         1.353321     -0.443555      0.720877
     11.43374      9.24377     -8.00536        -0.816749     -1.576021      1.284195
      3.47930      1.34558     -7.66320         1.581078      0.624272     -0.077461
      3.37775      1.62066     -5.24193        -0.629132      0.185197     -0.389502
      1.25339      4.34822     -5.92274         0.115520     -0.055237     -0.086609
      2.52306      1.44673     -2.82497         0.716669     -0.646724      0.766923
      4.18634      1.28405    -10.28212        -0.558642      1.261340     -0.773964
      0.84255      3.69222     -3.43326         0.177565      1.778082      0.307744
      1.61469      3.61401     -8.28439         1.436486      1.056627      0.133399
      7.72518      8.92469     -0.03502         0.537936     -0.233715      1.980664
      8.83767      9.29287     -7.69684         1.078716      0.836110     -1.548030
      8.35958      1.42825     -5.23403        -0.338921     -1.139686      0.310316
      6.13601      3.90519     -5.81572        -0.361181      2.138605     -1.322023
      8.63056      3.92505     -5.00771        -0.670356      1.984947     -2.225434
      7.70754      1.09511     -2.51775         0.533649     -0.726997     -2.607798
      7.67183      1.25003     -0.21028        -1.309313     -0.691626      1.185883
      5.62807      4.14928     -0.77673        -2.202666      1.487480      0.456936
      6.05244      3.30354     -3.39162        -1.804077      0.048683      1.381577
      8.69187      1.66186     -8.02749         0.864298     -1.095826     -0.975893
      6.93478      3.62816     -8.38396        -1.455618      1.126670     -1.776035
      7.48910      6.22350     -0.22403         0.327175      2.328293     -1.246791
      5.65570      9.35038     -0.77736        -2.560923      1.529491      0.923532
      8.89135      6.69696     -8.12750        -1.069675      0.744436     -0.405608
      8.29251      6.46298     -5.60166        -0.076631      0.821207      0.348408
      6.16209      9.06599     -5.96637         0.542740      1.224802      0.237832
      6.46115      9.01664     -8.73134         1.326101     -1.293391      1.229530
      8.73425      8.94322     -5.20933        -0.661850      0.533967      0.151013
      7.88285      6.07337     -2.87089         0.417031      2.721110     -0.449228
      8.13756      8.74735     -2.49343         0.845868     -0.012559      0.076684
      5.92147      8.67314     -3.28081         0.696122      0.272814      0.946084
 -----------------------------------------------------------------------------------
    total drift:                               -0.027614      0.070888     -0.101921


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2759.11555469 eV

  energy  without entropy=    -2759.11555469  energy(sigma->0) =    -2759.11555469



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


    POTLOK:  cpu time      0.7738: real time      0.7785


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


     LOOP+:  cpu time    485.2378: real time    492.8859
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   162829. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30278. kBytes
   fftplans  :      41293. kBytes
   grid      :      25778. kBytes
   one-center:        373. kBytes
   wavefun   :      35107. kBytes



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

                  Total CPU time used (sec):      490.672
                            User time (sec):      473.085
                          System time (sec):       17.587
                         Elapsed time (sec):      499.227

                   Maximum memory used (kb):      411168.
                   Average memory used (kb):          N/A

                          Minor page faults:       755328
                          Major page faults:         4157
                 Voluntary context switches:         7256
