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

 executed on               tv2STD date 2022.09.21  16:21:24
 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  0.868  0.863  0.747-  35 1.92  68 1.93  89 2.07  87 2.08  76 2.12  34 2.19  77 2.32  14 3.18
                             6 3.31  26 3.34  32 3.35   7 3.41  30 3.54  24 3.60   5 3.81  12 3.86
   2  0.860  0.373  0.242-  39 1.92  80 2.00  38 2.09  74 2.09  81 2.24  78 2.25  37 2.49  10 3.36
                             3 3.40  27 3.40  25 3.43   5 3.47  29 3.50  28 3.50  17 3.61   9 3.73
   3  0.863  0.121  0.034-  95 1.74  64 2.02  38 2.09  42 2.21  76 2.21  82 2.41  81 2.52  20 3.21
                            32 3.32   2 3.40   4 3.45  29 3.50  25 3.58  24 3.68  18 3.72  31 3.81
   4  0.858  0.877  0.257-  42 1.96  82 2.01  40 2.04  75 2.06  41 2.12  85 2.44  36 2.61  21 3.14
                            26 3.32   3 3.45  27 3.53  24 3.53   5 3.58  29 3.58  20 3.73  12 3.74
   5  0.843  0.627  0.023-  57 1.93  77 1.97  93 2.03  36 2.08  85 2.15  78 2.18  39 2.22  24 3.33
                            17 3.33  30 3.35  25 3.38   2 3.47  27 3.55   4 3.58   1 3.81  14 3.83
   6  0.865  0.126  0.570-  33 1.99  35 2.05  47 2.08  87 2.08  94 2.11  40 2.24  37 2.46  31 3.04
                            32 3.29   1 3.31  12 3.36  26 3.49  28 3.64  18 3.77  10 3.83  29 3.84
   7  0.848  0.609  0.546-  34 1.88  43 2.01  90 2.09  71 2.24  41 2.24  80 2.29  89 2.41  27 3.17
                             9 3.24  30 3.25  31 3.38   1 3.41  26 3.54  28 3.67
   8  0.365  0.363  0.236-  52 1.96  84 1.98  72 2.07  44 2.09  46 2.16  70 2.17  45 2.34  29 3.05
                            17 3.18  22 3.31  23 3.35  28 3.52   9 3.55  10 3.60  25 3.74  21 3.78
   9  0.123  0.411  0.488-  43 1.90  74 1.96  71 2.12  60 2.12  54 2.15  44 2.25  45 2.56   7 3.24
                            10 3.30  15 3.43  21 3.45   8 3.55  19 3.68  16 3.73   2 3.73
  10  0.130  0.150  0.307-  47 1.95  74 1.97  38 2.17  72 2.23  45 2.24  73 2.28  48 2.34  12 3.15
                             9 3.30   2 3.36  19 3.44  23 3.57   8 3.60   6 3.83
  11  0.380  0.839  0.227-  50 1.80  51 1.86  86 2.03  69 2.06  73 2.33  49 2.34  48 2.52  27 3.18
                            22 3.19  20 3.34  23 3.44  21 3.48  24 3.49  12 3.67
  12  0.134  0.909  0.490-  48 1.89  75 2.00  53 2.08  47 2.15  35 2.20  49 2.24  61 2.38  10 3.15
                            13 3.33  21 3.35   6 3.36  15 3.61  19 3.65  11 3.67   4 3.74   1 3.86
  13  0.346  0.868  0.740-  92 2.00  61 2.10  67 2.13  58 2.14  55 2.28  56 2.32  53 2.33  14 3.25
                            30 3.30  12 3.33  19 3.45  15 3.51  20 3.58  18 3.69
  14  0.138  0.671  0.805-  68 2.01  55 2.01  57 2.08  59 2.17  54 2.28  53 2.28  34 2.30   1 3.18
                            22 3.23  13 3.25  20 3.28  17 3.50  15 3.63   5 3.83  16 3.85
  15  0.359  0.607  0.525-  56 1.99  79 2.07  49 2.13  66 2.22  53 2.26  44 2.28  54 2.39  28 3.12
                             9 3.43  21 3.50  16 3.51  13 3.51  12 3.61  14 3.63  27 3.72  30 3.82
  16  0.380  0.354  0.750-  63 1.89  96 1.91  66 1.99  59 2.04  62 2.20  60 2.28  54 2.65  19 3.26
                            32 3.28  18 3.38  15 3.51  25 3.68  28 3.69   9 3.73  17 3.80  14 3.85
  17  0.130  0.422  0.028-  39 1.93  65 2.03  70 2.13  72 2.20  57 2.23  62 2.54  59 2.64   8 3.18
                            22 3.28   5 3.33  18 3.39  14 3.50   2 3.61  21 3.65  23 3.66  16 3.80
  18  0.133  0.181  0.808-  65 1.99  33 2.03  64 2.17  67 2.21  62 2.23  60 2.28  61 2.35  23 3.26
                            31 3.29  16 3.38  17 3.39  20 3.61  13 3.69  19 3.70   3 3.72   6 3.77
  19  0.379  0.123  0.539-  45 1.92  63 1.95  58 2.08  83 2.09  61 2.28  48 2.40  60 2.40  26 3.20
                            16 3.26  10 3.44  13 3.45  12 3.65   9 3.68  18 3.70  29 3.71  32 3.74
  20  0.127  0.906  0.017-  69 1.89  42 1.95  68 2.13  64 2.21  67 2.32  73 2.34  55 2.53   3 3.21
                            14 3.28  11 3.34  23 3.42  13 3.58  18 3.61  22 3.62  21 3.69   4 3.73
  21  0.117  0.669  0.280-  36 1.88  75 1.96  71 1.99  49 2.12  69 2.30  44 2.31  70 2.35   4 3.14
                            12 3.35   9 3.45  11 3.48  15 3.50  22 3.53  17 3.65  20 3.69   8 3.78
  22  0.361  0.607  0.031-  70 1.82  55 1.98  52 2.06  91 2.11  50 2.21  59 2.26  69 2.35  25 3.14
                            11 3.19  14 3.23  17 3.28   8 3.31  21 3.53  20 3.62  30 3.85
  23  0.355  0.111  0.038-  73 1.92  46 1.95  62 1.98  88 2.08  51 2.20  67 2.24  72 2.32  24 3.23
                            18 3.26   8 3.35  20 3.42  11 3.44  10 3.57  17 3.66  29 3.79  32 3.79
  24  0.621  0.898  0.002-  51 1.89  85 2.05  92 2.09  88 2.13  76 2.22  77 2.42  82 2.43  32 3.20
                            23 3.23   5 3.33  30 3.41  11 3.49   4 3.53   1 3.60   3 3.68
  25  0.629  0.413  0.995-  91 1.92  52 2.02  96 2.06  81 2.18  93 2.19  78 2.30  95 2.53  22 3.14
                            31 3.28   5 3.38  30 3.42   2 3.43   3 3.58  32 3.62  16 3.68   8 3.74
  26  0.644  0.913  0.505-  83 2.00  58 2.02  89 2.07  86 2.17  40 2.18  87 2.21  41 2.32  19 3.20
                             4 3.32   1 3.34  27 3.42   6 3.49   7 3.54  29 3.54  32 3.75
  27  0.644  0.648  0.310-  79 1.85  41 2.07  86 2.09  78 2.10  50 2.10  80 2.17  85 2.31   7 3.17
                            11 3.18  28 3.25   2 3.40  26 3.42   4 3.53   5 3.55  15 3.72
  28  0.606  0.393  0.476-  84 1.71  66 1.88  79 2.03  37 2.07  80 2.26  94 2.40  90 2.72  29 3.07
                            15 3.12  27 3.25   2 3.50   8 3.52   6 3.64  31 3.65   7 3.67  16 3.69
  29  0.622  0.171  0.280-  37 1.91  46 1.95  81 1.97  84 2.02  83 2.02  82 2.13  40 2.91   8 3.05
                            28 3.07   3 3.50   2 3.50  26 3.54   4 3.58  19 3.71  23 3.79   6 3.84
  30  0.624  0.659  0.775-  77 1.97  56 1.97  90 2.00  91 2.04  89 2.15  92 2.24  93 2.72   7 3.25
                            13 3.30   5 3.35  24 3.41  25 3.42   1 3.54  31 3.55  15 3.82  22 3.85
  31  0.839  0.358  0.750-  33 1.92  94 2.07  90 2.08  93 2.08  43 2.32  95 2.37  65 2.47   6 3.04
                            25 3.28  18 3.29   7 3.38  32 3.47  30 3.55  28 3.65   3 3.81
  32  0.638  0.126  0.798-  88 1.97  87 2.04  63 2.15  95 2.17  96 2.18  94 2.28  76 2.32  24 3.20
                            16 3.28   6 3.29   3 3.32   1 3.35  31 3.47  25 3.62  19 3.74  26 3.75
  33  0.950  0.193  0.724-  31 1.92   6 1.99  18 2.03
  34  0.960  0.677  0.665-   7 1.88   1 2.19  14 2.30
  35  0.969  0.954  0.632-   1 1.92   6 2.05  12 2.20
  36  0.994  0.677  0.141-  21 1.88   5 2.08   4 2.61
  37  0.739  0.246  0.391-  29 1.91  28 2.07   6 2.46   2 2.49
  38  0.935  0.178  0.212-   3 2.09   2 2.09  10 2.17
  39  0.960  0.455  0.117-   2 1.92  17 1.93   5 2.22
  40  0.815  0.985  0.421-   4 2.04  26 2.18   6 2.24  29 2.91
  41  0.781  0.752  0.389-  27 2.07   4 2.12   7 2.24  26 2.32
  42  0.971  0.947  0.131-  20 1.95   4 1.96   3 2.21
  43  0.965  0.441  0.592-   9 1.90   7 2.01  31 2.32
  44  0.267  0.500  0.365-   8 2.09   9 2.25  15 2.28  21 2.31
  45  0.300  0.230  0.398-  19 1.92  10 2.24   8 2.34   9 2.56
  46  0.471  0.182  0.161-  29 1.95  23 1.95   8 2.16
  47  0.045  0.108  0.468-  10 1.95   6 2.08  12 2.15
  48  0.272  0.980  0.408-  12 1.89  10 2.34  19 2.40  11 2.52
  49  0.264  0.746  0.389-  21 2.12  15 2.13  12 2.24  11 2.34
  50  0.479  0.686  0.184-  11 1.80  27 2.10  22 2.21
  51  0.470  0.930  0.112-  11 1.86  24 1.89  23 2.20
  52  0.447  0.421  0.079-   8 1.96  25 2.02  22 2.06
  53  0.204  0.760  0.618-  12 2.08  15 2.26  14 2.28  13 2.33
  54  0.188  0.523  0.643-   9 2.15  14 2.28  15 2.39  16 2.65
  55  0.288  0.735  0.898-  22 1.98  14 2.01  13 2.28  20 2.53
  56  0.459  0.670  0.671-  30 1.97  15 1.99  13 2.32
  57  0.017  0.603  0.943-   5 1.93  14 2.08  17 2.23
  58  0.461  0.935  0.588-  26 2.02  19 2.08  13 2.14
  59  0.288  0.508  0.856-  16 2.04  14 2.17  22 2.26  17 2.64
  60  0.213  0.284  0.636-   9 2.12  16 2.28  18 2.28  19 2.40
  61  0.228  0.028  0.652-  13 2.10  19 2.28  18 2.35  12 2.38
  62  0.299  0.253  0.913-  23 1.98  16 2.20  18 2.23  17 2.54
  63  0.451  0.183  0.699-  16 1.89  19 1.95  32 2.15
  64  0.058  0.115  0.989-   3 2.02  18 2.17  20 2.21
  65  0.056  0.361  0.861-  18 1.99  17 2.03  31 2.47
  66  0.455  0.411  0.585-  28 1.88  16 1.99  15 2.22
  67  0.263  0.006  0.882-  13 2.13  18 2.21  23 2.24  20 2.32
  68  0.026  0.840  0.855-   1 1.93  14 2.01  20 2.13
  69  0.221  0.782  0.130-  20 1.89  11 2.06  21 2.30  22 2.35
  70  0.253  0.529  0.137-  22 1.82  17 2.13   8 2.17  21 2.35
  71  0.010  0.574  0.396-  21 1.99   9 2.12   7 2.24
  72  0.220  0.266  0.160-   8 2.07  17 2.20  10 2.23  23 2.32
  73  0.247  0.026  0.151-  23 1.92  10 2.28  11 2.33  20 2.34
  74  0.038  0.326  0.348-   9 1.96  10 1.97   2 2.09
  75  0.020  0.817  0.376-  21 1.96  12 2.00   4 2.06
  76  0.790  0.975  0.910-   1 2.12   3 2.21  24 2.22  32 2.32
  77  0.760  0.732  0.876-   5 1.97  30 1.97   1 2.32  24 2.42
  78  0.716  0.533  0.150-  27 2.10   5 2.18   2 2.25  25 2.30
  79  0.547  0.584  0.440-  27 1.85  28 2.03  15 2.07
  80  0.775  0.482  0.389-   2 2.00  27 2.17  28 2.26   7 2.29
  81  0.696  0.282  0.155-  29 1.97  25 2.18   2 2.24   3 2.52
  82  0.723  0.013  0.170-   4 2.01  29 2.13   3 2.41  24 2.43
  83  0.565  0.090  0.445-  26 2.00  29 2.02  19 2.09
  84  0.533  0.348  0.338-  28 1.71   8 1.98  29 2.02
  85  0.706  0.763  0.135-  24 2.05   5 2.15  27 2.31   4 2.44
  86  0.539  0.832  0.349-  11 2.03  27 2.09  26 2.17
  87  0.740  0.013  0.658-  32 2.04   1 2.08   6 2.08  26 2.21
  88  0.549  0.096  0.964-  32 1.97  23 2.08  24 2.13
  89  0.715  0.788  0.655-  26 2.07   1 2.07  30 2.15   7 2.41
  90  0.724  0.518  0.665-  30 2.00  31 2.08   7 2.09  28 2.72
  91  0.545  0.579  0.932-  25 1.92  30 2.04  22 2.11
  92  0.522  0.856  0.833-  13 2.00  24 2.09  30 2.24
  93  0.801  0.483  0.908-   5 2.03  31 2.08  25 2.19  30 2.72
  94  0.709  0.261  0.651-  31 2.07   6 2.11  32 2.28  28 2.40
  95  0.780  0.215  0.910-   3 1.74  32 2.17  31 2.37  25 2.53
  96  0.541  0.320  0.850-  16 1.91  25 2.06  32 2.18

  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)
     0.867867200  0.863268340  0.746650470
     0.860472460  0.373142870  0.242001400
     0.863346830  0.121138540  0.034024260
     0.857593030  0.877209000  0.257085720
     0.842583170  0.627480410  0.023404290
     0.865307500  0.126459910  0.569626050
     0.848363170  0.608678480  0.546174030
     0.365485970  0.362534840  0.235813220
     0.122930260  0.410539050  0.487937710
     0.129521170  0.150168640  0.307294220
     0.380289560  0.838557240  0.227094030
     0.134013760  0.908995970  0.489986880
     0.345667450  0.868168910  0.740412810
     0.137782290  0.671440730  0.804947850
     0.358548040  0.607140070  0.525104460
     0.380266680  0.353836350  0.750288790
     0.130406480  0.421569000  0.028399490
     0.133251300  0.181337260  0.807838110
     0.378846710  0.123127690  0.538634460
     0.127017390  0.906480490  0.016731690
     0.116912600  0.669141780  0.279516530
     0.360680700  0.606821190  0.031429520
     0.355472520  0.111200840  0.038239410
     0.621047600  0.897865410  0.001587700
     0.629027860  0.413494740  0.994880640
     0.643819150  0.912628040  0.504997580
     0.643981010  0.648334580  0.310374870
     0.606427600  0.393489920  0.476283940
     0.621846210  0.170609750  0.280124350
     0.624285030  0.659234070  0.775395590
     0.839452400  0.357827670  0.750326130
     0.637587490  0.125757470  0.798411590
     0.950224680  0.193483180  0.724342260
     0.959545010  0.677299770  0.664955900
     0.969285280  0.953708660  0.631674860
     0.994308390  0.676723600  0.140847300
     0.739343820  0.245956960  0.391090520
     0.935435180  0.177642440  0.212329620
     0.959638720  0.454648080  0.116660030
     0.814801590  0.985082940  0.421383930
     0.780646700  0.752498490  0.389094880
     0.971453800  0.947331350  0.130671900
     0.965499940  0.440775470  0.592154590
     0.266686570  0.499743930  0.364996240
     0.299565770  0.229853630  0.397547380
     0.471056450  0.182192700  0.160743310
     0.044850480  0.108114260  0.468429460
     0.272133040  0.980450190  0.408326890
     0.263736670  0.745559020  0.388707560
     0.478640530  0.685558760  0.183814460
     0.470302630  0.929911430  0.111777160
     0.447284790  0.421167430  0.078506770
     0.204262580  0.760406040  0.618252360
     0.187868460  0.523208210  0.642997330
     0.288269190  0.735305250  0.898365370
     0.458886860  0.669813050  0.671482500
     0.017253960  0.602735360  0.943072560
     0.461088070  0.935201700  0.588249110
     0.288275190  0.507834790  0.856027530
     0.212874180  0.284269330  0.636299980
     0.227873780  0.028242220  0.652493680
     0.299008130  0.253215790  0.912589300
     0.450688570  0.183350170  0.698829630
     0.058389570  0.115352800  0.989174860
     0.056011820  0.360570520  0.860637260
     0.455454000  0.410704140  0.584929270
     0.263148540  0.006236160  0.881938830
     0.026209110  0.840086450  0.855089720
     0.221310970  0.781598000  0.130225380
     0.253383650  0.529145010  0.137239030
     0.010444880  0.574299760  0.396004630
     0.220447360  0.266316750  0.160060810
     0.247188010  0.025682490  0.151435020
     0.038392060  0.325520290  0.348040920
     0.020073130  0.816698150  0.375998150
     0.790166580  0.975492450  0.909732340
     0.759979970  0.731960310  0.876310860
     0.715718700  0.533418500  0.150447070
     0.546569180  0.584492790  0.439855210
     0.774735500  0.481703860  0.389123910
     0.695723510  0.281947990  0.154508570
     0.722995040  0.012879140  0.169739610
     0.565163940  0.090481750  0.445465490
     0.533300640  0.347547180  0.337793740
     0.705675500  0.763449110  0.135304760
     0.538792640  0.832170100  0.348837820
     0.740428980  0.013257090  0.657733290
     0.549162670  0.096098270  0.964426360
     0.714651080  0.788464790  0.655461660
     0.724310220  0.517926950  0.665419510
     0.544972840  0.579076430  0.931548710
     0.521542750  0.856222110  0.832892870
     0.801237320  0.483108830  0.907632820
     0.709197690  0.260907070  0.650646730
     0.779714710  0.214605960  0.910128010
     0.541005730  0.320131950  0.850058150

  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)
   0.86786720  0.86326834  0.74665047
   0.86047246  0.37314287  0.24200140
   0.86334683  0.12113854  0.03402426
   0.85759303  0.87720900  0.25708572
   0.84258317  0.62748041  0.02340429
   0.86530750  0.12645991  0.56962605
   0.84836317  0.60867848  0.54617403
   0.36548597  0.36253484  0.23581322
   0.12293026  0.41053905  0.48793771
   0.12952117  0.15016864  0.30729422
   0.38028956  0.83855724  0.22709403
   0.13401376  0.90899597  0.48998688
   0.34566745  0.86816891  0.74041281
   0.13778229  0.67144073  0.80494785
   0.35854804  0.60714007  0.52510446
   0.38026668  0.35383635  0.75028879
   0.13040648  0.42156900  0.02839949
   0.13325130  0.18133726  0.80783811
   0.37884671  0.12312769  0.53863446
   0.12701739  0.90648049  0.01673169
   0.11691260  0.66914178  0.27951653
   0.36068070  0.60682119  0.03142952
   0.35547252  0.11120084  0.03823941
   0.62104760  0.89786541  0.00158770
   0.62902786  0.41349474  0.99488064
   0.64381915  0.91262804  0.50499758
   0.64398101  0.64833458  0.31037487
   0.60642760  0.39348992  0.47628394
   0.62184621  0.17060975  0.28012435
   0.62428503  0.65923407  0.77539559
   0.83945240  0.35782767  0.75032613
   0.63758749  0.12575747  0.79841159
   0.95022468  0.19348318  0.72434226
   0.95954501  0.67729977  0.66495590
   0.96928528  0.95370866  0.63167486
   0.99430839  0.67672360  0.14084730
   0.73934382  0.24595696  0.39109052
   0.93543518  0.17764244  0.21232962
   0.95963872  0.45464808  0.11666003
   0.81480159  0.98508294  0.42138393
   0.78064670  0.75249849  0.38909488
   0.97145380  0.94733135  0.13067190
   0.96549994  0.44077547  0.59215459
   0.26668657  0.49974393  0.36499624
   0.29956577  0.22985363  0.39754738
   0.47105645  0.18219270  0.16074331
   0.04485048  0.10811426  0.46842946
   0.27213304  0.98045019  0.40832689
   0.26373667  0.74555902  0.38870756
   0.47864053  0.68555876  0.18381446
   0.47030263  0.92991143  0.11177716
   0.44728479  0.42116743  0.07850677
   0.20426258  0.76040604  0.61825236
   0.18786846  0.52320821  0.64299733
   0.28826919  0.73530525  0.89836537
   0.45888686  0.66981305  0.67148250
   0.01725396  0.60273536  0.94307256
   0.46108807  0.93520170  0.58824911
   0.28827519  0.50783479  0.85602753
   0.21287418  0.28426933  0.63629998
   0.22787378  0.02824222  0.65249368
   0.29900813  0.25321579  0.91258930
   0.45068857  0.18335017  0.69882963
   0.05838957  0.11535280  0.98917486
   0.05601182  0.36057052  0.86063726
   0.45545400  0.41070414  0.58492927
   0.26314854  0.00623616  0.88193883
   0.02620911  0.84008645  0.85508972
   0.22131097  0.78159800  0.13022538
   0.25338365  0.52914501  0.13723903
   0.01044488  0.57429976  0.39600463
   0.22044736  0.26631675  0.16006081
   0.24718801  0.02568249  0.15143502
   0.03839206  0.32552029  0.34804092
   0.02007313  0.81669815  0.37599815
   0.79016658  0.97549245  0.90973234
   0.75997997  0.73196031  0.87631086
   0.71571870  0.53341850  0.15044707
   0.54656918  0.58449279  0.43985521
   0.77473550  0.48170386  0.38912391
   0.69572351  0.28194799  0.15450857
   0.72299504  0.01287914  0.16973961
   0.56516394  0.09048175  0.44546549
   0.53330064  0.34754718  0.33779374
   0.70567550  0.76344911  0.13530476
   0.53879264  0.83217010  0.34883782
   0.74042898  0.01325709  0.65773329
   0.54916267  0.09609827  0.96442636
   0.71465108  0.78846479  0.65546166
   0.72431022  0.51792695  0.66541951
   0.54497284  0.57907643  0.93154871
   0.52154275  0.85622211  0.83289287
   0.80123732  0.48310883  0.90763282
   0.70919769  0.26090707  0.65064673
   0.77971471  0.21460596  0.91012801
   0.54100573  0.32013195  0.85005815

 position of ions in cartesian coordinates  (Angst):
  10.28506970  7.66298054 -8.95305868
   9.36207151  2.48369497 -3.86990911
   8.95513131  0.34919585 -1.25634221
  10.20511685  2.63850751 -9.09763893
   9.62095106  0.24020158 -6.50767400
   8.98420034  5.84615361 -1.31153078
   9.64696721  5.60546217 -6.31267695
   4.32960864  2.42018480 -3.75989197
   1.95563552  5.00777449 -4.25774934
   1.57186679  3.15380452 -1.55741684
   5.30325357  2.33069850 -8.69677692
   2.93041643  5.02880542 -9.42730538
   5.00377771  7.59896255 -9.00388308
   2.55753594  8.26129489 -6.96359171
   4.68258277  5.38922216 -6.29672192
   4.46428259  7.70032114 -3.66967889
   2.05045376  0.29146803 -4.37214227
   1.66358499  8.29095804 -1.88067030
   4.05069071  5.52808249 -1.27697193
   2.85519203  0.17171973 -9.40121703
   2.34215244  2.86871812 -6.93974903
   4.70363439  0.32256566 -6.29341477
   3.79327749  0.39245653 -1.15327714
   7.84470519  0.01629479 -9.31186901
   7.08741030 10.21060228 -4.28840315
   8.10092070  5.18286238 -9.46497401
   7.64523880  3.18542167 -6.72395508
   6.82385906  4.88817018 -4.08093079
   6.59438447  2.87495626 -1.76941402
   7.46458273  7.95799582 -6.83699499
   9.12264207  7.70070437 -3.71107335
   6.67622990  8.19421232 -1.30424569
   9.96036725  7.43402820 -2.00663708
  10.89195465  6.82453749 -7.02435651
  11.46890701  6.48296942 -9.89102600
  11.24310327  1.44553598 -7.01838099
   7.91498753  4.01381793 -2.55084890
   9.78314267  2.17916925 -1.84235088
  10.50763745  1.19729857 -4.71520934
   9.95830893  4.32472353-10.21641240
   9.20987354  3.99333639 -7.80425139
  11.47983864  1.34110440 -9.82488616
  10.54300581  6.07736724 -4.57133485
   3.56621229  3.74600861 -5.18290377
   3.43226552  4.08008561 -2.38383935
   5.08695908  1.64973158 -1.88954217
   0.64140181  4.80755853 -1.12126586
   4.45317635  4.19071726-10.16836559
   3.96167781  3.98936127 -7.73228132
   6.03478617  1.88651409 -7.11001148
   6.37314189  1.14718498 -9.64422210
   5.25966837  0.80572621 -4.36797754
   3.38490862  6.34521238 -7.88626153
   2.80840324  6.59917355 -5.42625461
   4.19244432  9.22005226 -7.62593825
   5.80744005  6.89152092 -6.94671085
   1.21772507  9.67888854 -6.25104014
   6.28895441  6.03728474 -9.69908812
   3.79890045  8.78553295 -5.26681504
   2.64825674  6.53043769 -2.94819105
   2.35718169  6.69663594 -0.29290342
   3.46704158  9.36603449 -2.62613109
   4.88263965  7.17218843 -1.90154643
   0.79107514 10.15204304 -1.19633762
   1.19130275  8.83284327 -3.73951977
   5.32431552  6.00321274 -4.25946151
   2.67642917  9.05146433 -0.06467596
   1.71914046  8.77590807 -8.71263654
   3.59427477  1.33652170 -8.10604587
   3.48233086  1.40850379 -5.48782587
   1.09954686  4.06425215 -5.95613115
   2.69390710  1.64272698 -2.76200271
   2.54840147  1.55419927 -0.26635616
   0.95216901  3.57199373 -3.37600966
   1.61651424  3.85892278 -8.47007370
   9.69216660  9.33671310-10.11694828
   8.96498564  8.99370367 -7.59124748
   8.17308064  1.54405979 -5.53214674
   6.54800885  4.51429692 -6.06184428
   8.68142350  3.99363433 -4.99580805
   7.53540039  1.58574355 -2.92411616
   7.34607052  1.74206189 -0.13357109
   5.88155532  4.57187603 -0.93839700
   6.00360136  3.46682546 -3.60445316
   8.46937979  1.38865210 -7.91782157
   6.89780383  3.58017243 -8.63053514
   7.52332659  6.75041081 -0.13749086
   5.72918445  9.89804565 -0.99664659
   8.60358650  6.72709675 -8.17726216
   8.23330501  6.82929559 -5.37148203
   6.52246604  9.56061762 -6.00567057
   6.76468466  8.54809863 -8.87998139
   8.95231237  9.31516542 -5.01037917
   7.63548268  6.67768043 -2.70589827
   8.26968765  9.34077391 -2.22570395
   6.03421419  8.72426835 -3.32012655



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


 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   :      49869.14 KBytes
  max/ min on nodes  :      12477.70      12458.86


 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   162797. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30246. kBytes
   fftplans  :      41293. kBytes
   grid      :      25778. kBytes
   one-center:        373. kBytes
   wavefun   :      35107. kBytes

     INWAV:  cpu time      0.0000: real time      0.0002
 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         2221
 Maximum index for augmentation-charges        15784 (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      0.0067: real time      0.0068


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


    POTLOK:  cpu time      0.4276: real time      0.4300
    SETDIJ:  cpu time      0.3606: real time      0.3892
     EDDAV:  cpu time     15.8575: real time     15.9888
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     16.6465: real time     16.8088

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1368751E+04  (-0.2725637E+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  =    -24658.60879579
  -Hartree energ DENC   =     -7531.00015340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.53701221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.01041304
  eigenvalues    EBANDS =      1095.26976032
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1368.75078584 eV

  energy without entropy =     1368.76119887  energy(sigma->0) =     1368.75599236


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




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


     EDDAV:  cpu time     18.5539: real time     18.7183
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     18.5546: real time     18.7189

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4112179E+04  (-0.3993415E+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  =    -24658.60879579
  -Hartree energ DENC   =     -7531.00015340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.53701221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3016.91963070
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2743.42819215 eV

  energy without entropy =    -2743.42819215  energy(sigma->0) =    -2743.42819215


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




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


     EDDAV:  cpu time     18.3470: real time     18.5563
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     18.3474: real time     18.5567

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2864011E+03  (-0.2846534E+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  =    -24658.60879579
  -Hartree energ DENC   =     -7531.00015340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.53701221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3303.32077166
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3029.82933311 eV

  energy without entropy =    -3029.82933311  energy(sigma->0) =    -3029.82933311


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




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


     EDDAV:  cpu time     18.0822: real time     18.2769
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     18.0829: real time     18.2775

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.6293194E+01  (-0.6268147E+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  =    -24658.60879579
  -Hartree energ DENC   =     -7531.00015340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.53701221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3309.61396604
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3036.12252749 eV

  energy without entropy =    -3036.12252749  energy(sigma->0) =    -3036.12252749


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




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


     EDDAV:  cpu time     18.7268: real time     18.9823
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6394: real time      1.6549
    MIXING:  cpu time      0.0076: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time     20.3742: real time     20.6452

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1817553E+00  (-0.1813730E+00)
 number of electron     512.0000003 magnetization
 augmentation part       53.6353135 magnetization

 Broyden mixing:
  rms(total) = 0.15982E+02    rms(broyden)= 0.15982E+02
  rms(prec ) = 0.17206E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -7531.00015340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.53701221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3309.79572130
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3036.30428275 eV

  energy without entropy =    -3036.30428275  energy(sigma->0) =    -3036.30428275


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




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


    POTLOK:  cpu time      0.4129: real time      0.4153
    SETDIJ:  cpu time      0.3641: real time      0.3666
    EDDIAG:  cpu time      3.4918: real time      3.6010
  RMM-DIIS:  cpu time     19.9919: real time     20.2436
    ORTHCH:  cpu time      0.1053: real time      0.1059
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      1.6690: real time      1.6847
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time     26.0448: real time     26.4271

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) : 0.2993461E+03  (-0.5363337E+02)
 number of electron     512.0000003 magnetization
 augmentation part       47.9103811 magnetization

 Broyden mixing:
  rms(total) = 0.87795E+01    rms(broyden)= 0.87793E+01
  rms(prec ) = 0.89533E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  1.7694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8876.69621287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.30561815
  PAW double counting   =     36903.66483446   -37109.60683237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1838.62889962
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2736.95815226 eV

  energy without entropy =    -2736.95815226  energy(sigma->0) =    -2736.95815226


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




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


    POTLOK:  cpu time      0.4136: real time      0.4228
    SETDIJ:  cpu time      0.4723: real time      0.4781
    EDDIAG:  cpu time      3.5795: real time      3.6128
  RMM-DIIS:  cpu time     21.2446: real time     21.7260
    ORTHCH:  cpu time      0.1018: real time      0.1024
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.9776: real time      1.9929
    MIXING:  cpu time      0.0200: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time     27.8097: real time     28.3554

 eigenvalue-minimisations  :  2779
 total energy-change (2. order) :-0.2410960E+02  (-0.2522132E+02)
 number of electron     512.0000003 magnetization
 augmentation part       44.3787508 magnetization

 Broyden mixing:
  rms(total) = 0.27815E+01    rms(broyden)= 0.27805E+01
  rms(prec ) = 0.31106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  1.6819  1.6819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9299.81486644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       805.62114829
  PAW double counting   =     52439.48661199   -52654.65553690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1450.70844905
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2761.06775212 eV

  energy without entropy =    -2761.06775212  energy(sigma->0) =    -2761.06775212


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




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


    POTLOK:  cpu time      0.4420: real time      0.4437
    SETDIJ:  cpu time      0.5468: real time      0.5491
    EDDIAG:  cpu time      3.3217: real time      3.4699
  RMM-DIIS:  cpu time     20.6911: real time     21.0342
    ORTHCH:  cpu time      0.0972: real time      0.0977
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      1.6480: real time      1.6628
    MIXING:  cpu time      0.0069: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time     26.7635: real time     27.2742

 eigenvalue-minimisations  :  2665
 total energy-change (2. order) : 0.2594627E+01  (-0.1101197E+02)
 number of electron     512.0000003 magnetization
 augmentation part       47.2152993 magnetization

 Broyden mixing:
  rms(total) = 0.14534E+01    rms(broyden)= 0.14529E+01
  rms(prec ) = 0.17016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4776
  2.2244  1.1042  1.1042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8753.12206963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       755.76821866
  PAW double counting   =     55916.14279821   -56128.69594047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1947.56947223
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2758.47312547 eV

  energy without entropy =    -2758.47312547  energy(sigma->0) =    -2758.47312547


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




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


    POTLOK:  cpu time      0.4111: real time      0.4133
    SETDIJ:  cpu time      0.3678: real time      0.3701
    EDDIAG:  cpu time      3.7550: real time      3.7872
  RMM-DIIS:  cpu time     22.8971: real time     23.1091
    ORTHCH:  cpu time      0.1020: real time      0.1027
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.6500: real time      1.6653
    MIXING:  cpu time      0.0073: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time     29.1933: real time     29.4581

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3778792E+01  (-0.9359869E+00)
 number of electron     512.0000003 magnetization
 augmentation part       46.6822578 magnetization

 Broyden mixing:
  rms(total) = 0.35797E+00    rms(broyden)= 0.35797E+00
  rms(prec ) = 0.43586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4966
  2.4249  1.2922  1.2922  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8971.69393476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       791.26633003
  PAW double counting   =     59472.85873661   -59689.44062763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1756.68817805
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.69433381 eV

  energy without entropy =    -2754.69433381  energy(sigma->0) =    -2754.69433381


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




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


    POTLOK:  cpu time      0.4304: real time      0.4393
    SETDIJ:  cpu time      0.3496: real time      0.3520
    EDDIAG:  cpu time      3.2671: real time      3.2964
  RMM-DIIS:  cpu time     21.4600: real time     21.6519
    ORTHCH:  cpu time      0.0957: real time      0.0963
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.6703: real time      1.6864
    MIXING:  cpu time      0.0072: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     27.2818: real time     27.5311

 eigenvalue-minimisations  :  2882
 total energy-change (2. order) :-0.4662152E+00  (-0.1002503E+01)
 number of electron     512.0000003 magnetization
 augmentation part       45.8662080 magnetization

 Broyden mixing:
  rms(total) = 0.43037E+00    rms(broyden)= 0.43013E+00
  rms(prec ) = 0.52627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5340
  2.5894  2.0135  1.0470  1.0101  1.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9077.55941737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       796.41412229
  PAW double counting   =     60388.60794660   -60607.43049159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1654.19604894
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.16054902 eV

  energy without entropy =    -2755.16054902  energy(sigma->0) =    -2755.16054902


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




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


    POTLOK:  cpu time      0.4125: real time      0.4149
    SETDIJ:  cpu time      0.3678: real time      0.3704
    EDDIAG:  cpu time      3.2824: real time      3.3121
  RMM-DIIS:  cpu time     21.3548: real time     21.5462
    ORTHCH:  cpu time      0.0932: real time      0.0938
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.6870: real time      1.7035
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time     27.2072: real time     27.4505

 eigenvalue-minimisations  :  2873
 total energy-change (2. order) : 0.3915619E+00  (-0.1871883E+00)
 number of electron     512.0000003 magnetization
 augmentation part       46.1348344 magnetization

 Broyden mixing:
  rms(total) = 0.11006E+00    rms(broyden)= 0.11004E+00
  rms(prec ) = 0.12157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5752
  2.6438  2.6438  1.0902  1.0902  0.9917  0.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9003.53562296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.07763638
  PAW double counting   =     60270.42874737   -60489.14104255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1718.60204530
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.76898708 eV

  energy without entropy =    -2754.76898708  energy(sigma->0) =    -2754.76898708


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




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


    POTLOK:  cpu time      0.4070: real time      0.4094
    SETDIJ:  cpu time      0.3646: real time      0.3678
    EDDIAG:  cpu time      3.2880: real time      3.3175
  RMM-DIIS:  cpu time     21.9511: real time     22.1466
    ORTHCH:  cpu time      0.0951: real time      0.0957
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.6583: real time      1.6741
    MIXING:  cpu time      0.0074: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time     27.7726: real time     28.0197

 eigenvalue-minimisations  :  2978
 total energy-change (2. order) :-0.1605386E-01  (-0.3973957E-01)
 number of electron     512.0000003 magnetization
 augmentation part       46.2267933 magnetization

 Broyden mixing:
  rms(total) = 0.58466E-01    rms(broyden)= 0.58417E-01
  rms(prec ) = 0.63044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
  3.6906  2.4738  1.9294  0.9698  0.9698  1.0249  0.9479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8993.81539252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.95458027
  PAW double counting   =     60151.73540925   -60370.53309132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1729.12988661
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.78504094 eV

  energy without entropy =    -2754.78504094  energy(sigma->0) =    -2754.78504094


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




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


    POTLOK:  cpu time      0.4096: real time      0.4173
    SETDIJ:  cpu time      0.3617: real time      0.3645
    EDDIAG:  cpu time      3.2952: real time      3.3251
  RMM-DIIS:  cpu time     22.9216: real time     23.1245
    ORTHCH:  cpu time      0.0942: real time      0.0949
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.6508: real time      1.6661
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time     28.7408: real time     29.0001

 eigenvalue-minimisations  :  3148
 total energy-change (2. order) :-0.4192773E-02  (-0.7070642E-02)
 number of electron     512.0000003 magnetization
 augmentation part       46.2108044 magnetization

 Broyden mixing:
  rms(total) = 0.38849E-01    rms(broyden)= 0.38847E-01
  rms(prec ) = 0.40415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7132
  4.2000  2.4647  2.1285  0.9623  0.9623  1.1174  0.9352  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8999.55941007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.86731291
  PAW double counting   =     60288.33779569   -60507.11455904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1724.32371320
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.78923371 eV

  energy without entropy =    -2754.78923371  energy(sigma->0) =    -2754.78923371


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




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


    POTLOK:  cpu time      0.4065: real time      0.4089
    SETDIJ:  cpu time      0.3648: real time      0.3672
    EDDIAG:  cpu time      3.2810: real time      3.3105
  RMM-DIIS:  cpu time     21.8567: real time     22.0499
    ORTHCH:  cpu time      0.0923: real time      0.0929
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.6687: real time      1.6845
    MIXING:  cpu time      0.0077: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time     27.6791: real time     27.9233

 eigenvalue-minimisations  :  2963
 total energy-change (2. order) :-0.2781083E-02  (-0.2056421E-02)
 number of electron     512.0000003 magnetization
 augmentation part       46.2313039 magnetization

 Broyden mixing:
  rms(total) = 0.44803E-01    rms(broyden)= 0.44800E-01
  rms(prec ) = 0.51813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7617
  4.8036  2.4469  2.4469  0.9910  0.9910  1.3290  1.0029  1.0029  0.8412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8996.40756886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.59399241
  PAW double counting   =     60371.67343143   -60590.38198558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1727.27322419
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.79201480 eV

  energy without entropy =    -2754.79201480  energy(sigma->0) =    -2754.79201480


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




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


    POTLOK:  cpu time      0.4071: real time      0.4095
    SETDIJ:  cpu time      1.2220: real time      1.3294
    EDDIAG:  cpu time      3.2805: real time      3.3099
  RMM-DIIS:  cpu time     21.5834: real time     21.9257
    ORTHCH:  cpu time      0.0934: real time      0.0940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.6889: real time      1.7052
    MIXING:  cpu time      0.0079: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     28.2841: real time     28.7825

 eigenvalue-minimisations  :  2898
 total energy-change (2. order) : 0.1845918E-02  (-0.5654369E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.2175005 magnetization

 Broyden mixing:
  rms(total) = 0.18278E-01    rms(broyden)= 0.18277E-01
  rms(prec ) = 0.22821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6869
  4.0046  2.7371  2.0671  2.0671  0.9769  0.9769  1.1320  0.8935  1.0070  1.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -8999.66193305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.99444709
  PAW double counting   =     60483.99269094   -60702.68233599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1724.43637786
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.79016888 eV

  energy without entropy =    -2754.79016888  energy(sigma->0) =    -2754.79016888


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




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


    POTLOK:  cpu time      0.4125: real time      0.4213
    SETDIJ:  cpu time      0.3654: real time      0.3679
    EDDIAG:  cpu time      3.2880: real time      3.3173
  RMM-DIIS:  cpu time     21.9163: real time     22.5605
    ORTHCH:  cpu time      0.1657: real time      0.1671
       DOS:  cpu time      0.0397: real time      0.0400
    CHARGE:  cpu time      1.6412: real time      1.6568
    MIXING:  cpu time      0.0077: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time     27.8365: real time     28.5387

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5229538E-04  (-0.6830801E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.1967397 magnetization

 Broyden mixing:
  rms(total) = 0.97296E-02    rms(broyden)= 0.97227E-02
  rms(prec ) = 0.97763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  4.3404  2.7421  2.0881  2.0881  0.9771  0.9771  1.1580  1.0058  1.0058  0.8910
  0.2323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9001.90871915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.05499636
  PAW double counting   =     60466.86792880   -60685.58886857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1722.21879401
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.79011658 eV

  energy without entropy =    -2754.79011658  energy(sigma->0) =    -2754.79011658


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




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


    POTLOK:  cpu time      0.4063: real time      0.4086
    SETDIJ:  cpu time      0.3637: real time      0.3661
    EDDIAG:  cpu time      3.4369: real time      3.4899
  RMM-DIIS:  cpu time     22.5770: real time     22.8678
    ORTHCH:  cpu time      0.0906: real time      0.0912
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      1.6488: real time      1.6642
    MIXING:  cpu time      0.0080: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time     28.5328: real time     28.8974

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1474499E-03  (-0.1626719E-03)
 number of electron     512.0000003 magnetization
 augmentation part       46.1906282 magnetization

 Broyden mixing:
  rms(total) = 0.10684E-01    rms(broyden)= 0.10683E-01
  rms(prec ) = 0.11059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5003
  4.1764  2.7628  2.1044  2.1044  0.9759  0.9759  1.1387  1.0091  1.0091  0.9010
  0.4438  0.4018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9002.10089676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.95520712
  PAW double counting   =     60482.48450579   -60701.20898767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1721.92343250
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.79026403 eV

  energy without entropy =    -2754.79026403  energy(sigma->0) =    -2754.79026403


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




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


    POTLOK:  cpu time      0.4117: real time      0.4141
    SETDIJ:  cpu time      0.3649: real time      0.3674
    EDDIAG:  cpu time      3.5340: real time      3.6192
  RMM-DIIS:  cpu time     16.1709: real time     16.3909
    ORTHCH:  cpu time      0.0912: real time      0.0918
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     20.5748: real time     20.8856

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2179565E-04  (-0.1272347E-04)
 number of electron     512.0000003 magnetization
 augmentation part       46.1906282 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24658.60879579
  -Hartree energ DENC   =     -9002.12485163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.93674645
  PAW double counting   =     60479.36315541   -60698.08578140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1721.88289465
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.79028583 eV

  energy without entropy =    -2754.79028583  energy(sigma->0) =    -2754.79028583


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -39.5362       2 -39.8365       3 -39.7669       4 -39.7702       5 -39.3391
       6 -40.3244       7 -39.9192       8 -40.1201       9 -39.1556      10 -40.0245
      11 -39.0257      12 -39.2576      13 -40.4004      14 -40.0314      15 -40.5956
      16 -39.3407      17 -40.7693      18 -40.3150      19 -39.6249      20 -40.5337
      21 -39.0744      22 -40.0942      23 -39.3378      24 -40.1828      25 -40.4928
      26 -39.9989      27 -39.5488      28 -39.4032      29 -39.0725      30 -40.2658
      31 -41.0126      32 -40.9024      33 -75.2635      34 -73.5462      35 -73.6106
      36 -73.3478      37 -73.4598      38 -73.2096      39 -74.5927      40 -73.0554
      41 -74.1591      42 -74.3300      43 -73.9049      44 -73.8031      45 -73.8182
      46 -73.8296      47 -73.9227      48 -73.2481      49 -73.4005      50 -74.5602
      51 -74.6931      52 -74.4865      53 -73.7936      54 -72.0881      55 -74.8915
      56 -74.3046      57 -73.5734      58 -73.5948      59 -73.5222      60 -72.8982
      61 -72.9443      62 -73.7473      63 -74.6236      64 -73.9154      65 -73.5691
      66 -74.7905      67 -73.9405      68 -74.6827      69 -74.9952      70 -75.3163
      71 -72.9806      72 -74.1429      73 -73.6675      74 -73.9954      75 -74.0369
      76 -74.3287      77 -74.4583      78 -73.7396      79 -75.2663      80 -74.1534
      81 -73.9159      82 -73.6844      83 -74.2348      84 -75.9218      85 -73.7509
      86 -73.2824      87 -75.0590      88 -74.0142      89 -74.3423      90 -75.0899
      91 -74.9284      92 -74.2503      93 -74.3436      94 -74.7985      95 -75.4543
      96 -74.3648



 E-fermi :   4.6945     XC(G=0): -12.0211     alpha+bet :-12.5908

 Fermi energy:         4.6945082434

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6407      2.00000
      2     -16.4514      2.00000
      3     -16.3477      2.00000
      4     -16.1535      2.00000
      5     -16.0247      2.00000
      6     -15.9400      2.00000
      7     -15.8842      2.00000
      8     -15.7704      2.00000
      9     -15.6155      2.00000
     10     -15.5744      2.00000
     11     -15.5465      2.00000
     12     -15.4955      2.00000
     13     -15.4436      2.00000
     14     -15.3890      2.00000
     15     -15.3522      2.00000
     16     -15.3070      2.00000
     17     -15.2603      2.00000
     18     -15.2135      2.00000
     19     -15.1547      2.00000
     20     -15.1162      2.00000
     21     -15.0381      2.00000
     22     -15.0131      2.00000
     23     -14.9619      2.00000
     24     -14.9222      2.00000
     25     -14.8751      2.00000
     26     -14.8405      2.00000
     27     -14.8062      2.00000
     28     -14.7787      2.00000
     29     -14.7400      2.00000
     30     -14.7052      2.00000
     31     -14.6808      2.00000
     32     -14.6623      2.00000
     33     -14.6016      2.00000
     34     -14.5826      2.00000
     35     -14.5359      2.00000
     36     -14.4940      2.00000
     37     -14.4740      2.00000
     38     -14.4198      2.00000
     39     -14.3774      2.00000
     40     -14.3139      2.00000
     41     -14.2693      2.00000
     42     -14.2605      2.00000
     43     -14.2349      2.00000
     44     -14.2016      2.00000
     45     -14.1507      2.00000
     46     -14.1214      2.00000
     47     -14.1001      2.00000
     48     -14.0560      2.00000
     49     -13.9969      2.00000
     50     -13.9875      2.00000
     51     -13.9216      2.00000
     52     -13.8920      2.00000
     53     -13.8601      2.00000
     54     -13.8243      2.00000
     55     -13.7873      2.00000
     56     -13.6999      2.00000
     57     -13.6181      2.00000
     58     -13.5697      2.00000
     59     -13.4950      2.00000
     60     -13.4461      2.00000
     61     -13.3636      2.00000
     62     -13.3056      2.00000
     63     -13.1521      2.00000
     64     -12.2571      2.00000
     65      -3.0014      2.00000
     66      -2.8262      2.00000
     67      -2.7564      2.00000
     68      -2.6710      2.00000
     69      -2.6025      2.00000
     70      -2.5442      2.00000
     71      -2.4619      2.00000
     72      -2.4247      2.00000
     73      -2.3913      2.00000
     74      -2.3220      2.00000
     75      -2.2933      2.00000
     76      -2.2484      2.00000
     77      -2.1515      2.00000
     78      -2.1251      2.00000
     79      -2.0877      2.00000
     80      -2.0603      2.00000
     81      -2.0153      2.00000
     82      -1.9880      2.00000
     83      -1.9323      2.00000
     84      -1.9240      2.00000
     85      -1.8584      2.00000
     86      -1.8265      2.00000
     87      -1.7846      2.00000
     88      -1.7463      2.00000
     89      -1.7141      2.00000
     90      -1.6721      2.00000
     91      -1.6473      2.00000
     92      -1.6174      2.00000
     93      -1.5913      2.00000
     94      -1.5658      2.00000
     95      -1.5527      2.00000
     96      -1.4937      2.00000
     97      -1.4563      2.00000
     98      -1.4480      2.00000
     99      -1.4174      2.00000
    100      -1.3901      2.00000
    101      -1.3383      2.00000
    102      -1.3033      2.00000
    103      -1.2869      2.00000
    104      -1.2610      2.00000
    105      -1.2217      2.00000
    106      -1.2117      2.00000
    107      -1.1954      2.00000
    108      -1.1580      2.00000
    109      -1.1267      2.00000
    110      -1.0870      2.00000
    111      -1.0683      2.00000
    112      -1.0309      2.00000
    113      -1.0142      2.00000
    114      -0.9630      2.00000
    115      -0.9352      2.00000
    116      -0.9080      2.00000
    117      -0.8728      2.00000
    118      -0.8606      2.00000
    119      -0.8056      2.00000
    120      -0.7942      2.00000
    121      -0.7556      2.00000
    122      -0.7189      2.00000
    123      -0.6819      2.00000
    124      -0.6657      2.00000
    125      -0.6264      2.00000
    126      -0.5922      2.00000
    127      -0.5577      2.00000
    128      -0.5428      2.00000
    129      -0.5164      2.00000
    130      -0.5018      2.00000
    131      -0.4493      2.00000
    132      -0.4185      2.00000
    133      -0.3946      2.00000
    134      -0.3469      2.00000
    135      -0.3381      2.00000
    136      -0.2950      2.00000
    137      -0.2807      2.00000
    138      -0.2449      2.00000
    139      -0.2016      2.00000
    140      -0.1524      2.00000
    141      -0.1219      2.00000
    142      -0.1152      2.00000
    143      -0.0790      2.00000
    144      -0.0545      2.00000
    145      -0.0208      2.00000
    146       0.0159      2.00000
    147       0.0325      2.00000
    148       0.0643      2.00000
    149       0.0971      2.00000
    150       0.1282      2.00000
    151       0.1579      2.00000
    152       0.2034      2.00000
    153       0.2205      2.00000
    154       0.2504      2.00000
    155       0.2827      2.00000
    156       0.2992      2.00000
    157       0.3423      2.00000
    158       0.3889      2.00000
    159       0.4014      2.00000
    160       0.4665      2.00000
    161       0.4711      2.00000
    162       0.5050      2.00000
    163       0.5258      2.00000
    164       0.5725      2.00000
    165       0.5958      2.00000
    166       0.6170      2.00000
    167       0.6446      2.00000
    168       0.6650      2.00000
    169       0.7122      2.00000
    170       0.7278      2.00000
    171       0.7598      2.00000
    172       0.7797      2.00000
    173       0.8168      2.00000
    174       0.8597      2.00000
    175       0.8809      2.00000
    176       0.9329      2.00000
    177       0.9572      2.00000
    178       0.9788      2.00000
    179       1.0050      2.00000
    180       1.0285      2.00000
    181       1.0473      2.00000
    182       1.0902      2.00000
    183       1.1265      2.00000
    184       1.1496      2.00000
    185       1.1829      2.00000
    186       1.2034      2.00000
    187       1.2162      2.00000
    188       1.2560      2.00000
    189       1.2869      2.00000
    190       1.2948      2.00000
    191       1.3056      2.00000
    192       1.3468      2.00000
    193       1.3630      2.00000
    194       1.3855      2.00000
    195       1.4011      2.00000
    196       1.4371      2.00000
    197       1.4861      2.00000
    198       1.5151      2.00000
    199       1.5296      2.00000
    200       1.5492      2.00000
    201       1.5857      2.00000
    202       1.6036      2.00000
    203       1.6226      2.00000
    204       1.6693      2.00000
    205       1.6883      2.00000
    206       1.7186      2.00000
    207       1.7405      2.00000
    208       1.7572      2.00000
    209       1.7781      2.00000
    210       1.7977      2.00000
    211       1.8434      2.00000
    212       1.8681      2.00000
    213       1.9004      2.00000
    214       1.9382      2.00000
    215       1.9655      2.00000
    216       1.9850      2.00000
    217       1.9977      2.00000
    218       2.0386      2.00000
    219       2.0646      2.00000
    220       2.0831      2.00000
    221       2.1359      2.00000
    222       2.1628      2.00000
    223       2.1908      2.00000
    224       2.2191      2.00000
    225       2.2268      2.00000
    226       2.2581      2.00000
    227       2.2934      2.00000
    228       2.3028      2.00000
    229       2.3427      2.00000
    230       2.3935      2.00000
    231       2.4213      2.00000
    232       2.4614      2.00000
    233       2.4873      2.00000
    234       2.5012      2.00000
    235       2.5424      2.00000
    236       2.5667      2.00000
    237       2.5937      2.00000
    238       2.6353      2.00000
    239       2.6628      2.00000
    240       2.6873      2.00000
    241       2.7329      2.00000
    242       2.7737      2.00000
    243       2.8186      2.00000
    244       2.8900      2.00000
    245       2.9236      2.00000
    246       2.9711      2.00000
    247       3.0222      2.00000
    248       3.0745      2.00000
    249       3.1332      2.00000
    250       3.1593      2.00000
    251       3.2883      2.00000
    252       3.3775      2.00000
    253       3.5179      2.00000
    254       3.6552      2.00000
    255       3.7700      2.00000
    256       4.4625      2.00000
    257       7.1103      0.00000
    258       7.5071      0.00000
    259       7.5750      0.00000
    260       7.7284      0.00000
    261       7.8379      0.00000
    262       7.9082      0.00000
    263       7.9312      0.00000
    264       8.0024      0.00000
    265       8.1259      0.00000
    266       8.1764      0.00000
    267       8.2328      0.00000
    268       8.3050      0.00000
    269       8.3423      0.00000
    270       8.3965      0.00000
    271       8.4771      0.00000
    272       8.4981      0.00000
    273       8.5621      0.00000
    274       8.6238      0.00000
    275       8.6637      0.00000
    276       8.7034      0.00000
    277       8.7566      0.00000
    278       8.7736      0.00000
    279       8.8059      0.00000
    280       8.8325      0.00000
    281       8.8762      0.00000
    282       8.9288      0.00000
    283       8.9497      0.00000
    284       9.0420      0.00000
    285       9.0555      0.00000
    286       9.0891      0.00000
    287       9.1306      0.00000
    288       9.1925      0.00000
    289       9.2167      0.00000
    290       9.2669      0.00000
    291       9.3316      0.00000
    292       9.3881      0.00000
    293       9.4030      0.00000
    294       9.4505      0.00000
    295       9.4865      0.00000
    296       9.5268      0.00000
    297       9.5693      0.00000
    298       9.6096      0.00000
    299       9.6428      0.00000
    300       9.6727      0.00000
    301       9.6986      0.00000
    302       9.7767      0.00000
    303       9.8147      0.00000
    304       9.8714      0.00000
    305       9.9327      0.00000
    306       9.9967      0.00000
    307      10.0717      0.00000
    308      10.2375      0.00000

 k-point     2 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6430      2.00000
      2     -16.4445      2.00000
      3     -16.3452      2.00000
      4     -16.1614      2.00000
      5     -16.0347      2.00000
      6     -15.9314      2.00000
      7     -15.8837      2.00000
      8     -15.7680      2.00000
      9     -15.6246      2.00000
     10     -15.5672      2.00000
     11     -15.5395      2.00000
     12     -15.4885      2.00000
     13     -15.4465      2.00000
     14     -15.3915      2.00000
     15     -15.3490      2.00000
     16     -15.3180      2.00000
     17     -15.2665      2.00000
     18     -15.2276      2.00000
     19     -15.1660      2.00000
     20     -15.0907      2.00000
     21     -15.0534      2.00000
     22     -15.0039      2.00000
     23     -14.9458      2.00000
     24     -14.9313      2.00000
     25     -14.8554      2.00000
     26     -14.8450      2.00000
     27     -14.8107      2.00000
     28     -14.7683      2.00000
     29     -14.7600      2.00000
     30     -14.7132      2.00000
     31     -14.6781      2.00000
     32     -14.6297      2.00000
     33     -14.6220      2.00000
     34     -14.5631      2.00000
     35     -14.5313      2.00000
     36     -14.5141      2.00000
     37     -14.4503      2.00000
     38     -14.4431      2.00000
     39     -14.3756      2.00000
     40     -14.3196      2.00000
     41     -14.2868      2.00000
     42     -14.2538      2.00000
     43     -14.2236      2.00000
     44     -14.1836      2.00000
     45     -14.1702      2.00000
     46     -14.1287      2.00000
     47     -14.1021      2.00000
     48     -14.0514      2.00000
     49     -13.9921      2.00000
     50     -13.9869      2.00000
     51     -13.9341      2.00000
     52     -13.8808      2.00000
     53     -13.8573      2.00000
     54     -13.8302      2.00000
     55     -13.7886      2.00000
     56     -13.7005      2.00000
     57     -13.6156      2.00000
     58     -13.5640      2.00000
     59     -13.5007      2.00000
     60     -13.4412      2.00000
     61     -13.3729      2.00000
     62     -13.2998      2.00000
     63     -13.1522      2.00000
     64     -12.2572      2.00000
     65      -3.0143      2.00000
     66      -2.8485      2.00000
     67      -2.7467      2.00000
     68      -2.6720      2.00000
     69      -2.5999      2.00000
     70      -2.5136      2.00000
     71      -2.4455      2.00000
     72      -2.4021      2.00000
     73      -2.3753      2.00000
     74      -2.3435      2.00000
     75      -2.2953      2.00000
     76      -2.2343      2.00000
     77      -2.1699      2.00000
     78      -2.1383      2.00000
     79      -2.1027      2.00000
     80      -2.0779      2.00000
     81      -2.0253      2.00000
     82      -1.9782      2.00000
     83      -1.9170      2.00000
     84      -1.9038      2.00000
     85      -1.8714      2.00000
     86      -1.8368      2.00000
     87      -1.7800      2.00000
     88      -1.7525      2.00000
     89      -1.7099      2.00000
     90      -1.6871      2.00000
     91      -1.6481      2.00000
     92      -1.6195      2.00000
     93      -1.6044      2.00000
     94      -1.5498      2.00000
     95      -1.5275      2.00000
     96      -1.5038      2.00000
     97      -1.4613      2.00000
     98      -1.4280      2.00000
     99      -1.4172      2.00000
    100      -1.3800      2.00000
    101      -1.3510      2.00000
    102      -1.3351      2.00000
    103      -1.3088      2.00000
    104      -1.2513      2.00000
    105      -1.2342      2.00000
    106      -1.2005      2.00000
    107      -1.1839      2.00000
    108      -1.1364      2.00000
    109      -1.1242      2.00000
    110      -1.0993      2.00000
    111      -1.0647      2.00000
    112      -1.0447      2.00000
    113      -1.0136      2.00000
    114      -0.9691      2.00000
    115      -0.9382      2.00000
    116      -0.9110      2.00000
    117      -0.8822      2.00000
    118      -0.8330      2.00000
    119      -0.7971      2.00000
    120      -0.7748      2.00000
    121      -0.7484      2.00000
    122      -0.7162      2.00000
    123      -0.7006      2.00000
    124      -0.6775      2.00000
    125      -0.6518      2.00000
    126      -0.5910      2.00000
    127      -0.5658      2.00000
    128      -0.5438      2.00000
    129      -0.5179      2.00000
    130      -0.4806      2.00000
    131      -0.4314      2.00000
    132      -0.4058      2.00000
    133      -0.3900      2.00000
    134      -0.3407      2.00000
    135      -0.3188      2.00000
    136      -0.2889      2.00000
    137      -0.2632      2.00000
    138      -0.2188      2.00000
    139      -0.1998      2.00000
    140      -0.1823      2.00000
    141      -0.1308      2.00000
    142      -0.0997      2.00000
    143      -0.0784      2.00000
    144      -0.0610      2.00000
    145      -0.0320      2.00000
    146      -0.0061      2.00000
    147       0.0295      2.00000
    148       0.0594      2.00000
    149       0.1047      2.00000
    150       0.1159      2.00000
    151       0.1791      2.00000
    152       0.1938      2.00000
    153       0.2226      2.00000
    154       0.2681      2.00000
    155       0.2933      2.00000
    156       0.3056      2.00000
    157       0.3378      2.00000
    158       0.3887      2.00000
    159       0.4110      2.00000
    160       0.4304      2.00000
    161       0.4517      2.00000
    162       0.4828      2.00000
    163       0.5292      2.00000
    164       0.5513      2.00000
    165       0.5919      2.00000
    166       0.6218      2.00000
    167       0.6521      2.00000
    168       0.6882      2.00000
    169       0.7067      2.00000
    170       0.7485      2.00000
    171       0.7526      2.00000
    172       0.7782      2.00000
    173       0.8468      2.00000
    174       0.8568      2.00000
    175       0.8762      2.00000
    176       0.9002      2.00000
    177       0.9095      2.00000
    178       0.9546      2.00000
    179       0.9723      2.00000
    180       1.0125      2.00000
    181       1.0507      2.00000
    182       1.0843      2.00000
    183       1.1189      2.00000
    184       1.1338      2.00000
    185       1.1510      2.00000
    186       1.1787      2.00000
    187       1.2129      2.00000
    188       1.2465      2.00000
    189       1.2736      2.00000
    190       1.3097      2.00000
    191       1.3295      2.00000
    192       1.3673      2.00000
    193       1.4002      2.00000
    194       1.4133      2.00000
    195       1.4520      2.00000
    196       1.4664      2.00000
    197       1.4898      2.00000
    198       1.5078      2.00000
    199       1.5409      2.00000
    200       1.5617      2.00000
    201       1.5961      2.00000
    202       1.6133      2.00000
    203       1.6536      2.00000
    204       1.6545      2.00000
    205       1.6867      2.00000
    206       1.7157      2.00000
    207       1.7292      2.00000
    208       1.7722      2.00000
    209       1.7961      2.00000
    210       1.8135      2.00000
    211       1.8450      2.00000
    212       1.8764      2.00000
    213       1.8971      2.00000
    214       1.9267      2.00000
    215       1.9515      2.00000
    216       1.9856      2.00000
    217       2.0065      2.00000
    218       2.0299      2.00000
    219       2.0650      2.00000
    220       2.0843      2.00000
    221       2.1040      2.00000
    222       2.1478      2.00000
    223       2.1961      2.00000
    224       2.2095      2.00000
    225       2.2442      2.00000
    226       2.2595      2.00000
    227       2.2818      2.00000
    228       2.3157      2.00000
    229       2.3467      2.00000
    230       2.3619      2.00000
    231       2.4070      2.00000
    232       2.4342      2.00000
    233       2.4780      2.00000
    234       2.5233      2.00000
    235       2.5481      2.00000
    236       2.5822      2.00000
    237       2.5916      2.00000
    238       2.6356      2.00000
    239       2.6490      2.00000
    240       2.7102      2.00000
    241       2.7369      2.00000
    242       2.7846      2.00000
    243       2.8370      2.00000
    244       2.8500      2.00000
    245       2.9319      2.00000
    246       2.9902      2.00000
    247       3.0121      2.00000
    248       3.0378      2.00000
    249       3.1478      2.00000
    250       3.1737      2.00000
    251       3.2902      2.00000
    252       3.3753      2.00000
    253       3.5114      2.00000
    254       3.6494      2.00000
    255       3.7907      2.00000
    256       4.4613      2.00000
    257       7.1062      0.00000
    258       7.4930      0.00000
    259       7.6223      0.00000
    260       7.6904      0.00000
    261       7.8027      0.00000
    262       7.8926      0.00000
    263       7.9416      0.00000
    264       8.0540      0.00000
    265       8.1314      0.00000
    266       8.1916      0.00000
    267       8.2324      0.00000
    268       8.3145      0.00000
    269       8.3540      0.00000
    270       8.4117      0.00000
    271       8.4222      0.00000
    272       8.5067      0.00000
    273       8.5703      0.00000
    274       8.6015      0.00000
    275       8.6325      0.00000
    276       8.6701      0.00000
    277       8.7312      0.00000
    278       8.7871      0.00000
    279       8.8321      0.00000
    280       8.8495      0.00000
    281       8.9032      0.00000
    282       8.9514      0.00000
    283       8.9838      0.00000
    284       9.0220      0.00000
    285       9.0495      0.00000
    286       9.1138      0.00000
    287       9.1624      0.00000
    288       9.2000      0.00000
    289       9.2517      0.00000
    290       9.2606      0.00000
    291       9.2915      0.00000
    292       9.3318      0.00000
    293       9.3853      0.00000
    294       9.4298      0.00000
    295       9.4547      0.00000
    296       9.5008      0.00000
    297       9.5554      0.00000
    298       9.6147      0.00000
    299       9.6328      0.00000
    300       9.7282      0.00000
    301       9.7767      0.00000
    302       9.7867      0.00000
    303       9.8527      0.00000
    304       9.9217      0.00000
    305       9.9769      0.00000
    306       9.9809      0.00000
    307      10.0820      0.00000
    308      10.1649      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6366      2.00000
      2     -16.4233      2.00000
      3     -16.3823      2.00000
      4     -16.1567      2.00000
      5     -16.0239      2.00000
      6     -15.9493      2.00000
      7     -15.8720      2.00000
      8     -15.7736      2.00000
      9     -15.6242      2.00000
     10     -15.5757      2.00000
     11     -15.5339      2.00000
     12     -15.4936      2.00000
     13     -15.4396      2.00000
     14     -15.4118      2.00000
     15     -15.3419      2.00000
     16     -15.3086      2.00000
     17     -15.2569      2.00000
     18     -15.2063      2.00000
     19     -15.1556      2.00000
     20     -15.0994      2.00000
     21     -15.0716      2.00000
     22     -15.0075      2.00000
     23     -14.9669      2.00000
     24     -14.8912      2.00000
     25     -14.8596      2.00000
     26     -14.8422      2.00000
     27     -14.8090      2.00000
     28     -14.7777      2.00000
     29     -14.7591      2.00000
     30     -14.7276      2.00000
     31     -14.6865      2.00000
     32     -14.6300      2.00000
     33     -14.6059      2.00000
     34     -14.5792      2.00000
     35     -14.5335      2.00000
     36     -14.4964      2.00000
     37     -14.4793      2.00000
     38     -14.4196      2.00000
     39     -14.3782      2.00000
     40     -14.3117      2.00000
     41     -14.2814      2.00000
     42     -14.2526      2.00000
     43     -14.2198      2.00000
     44     -14.2016      2.00000
     45     -14.1617      2.00000
     46     -14.1284      2.00000
     47     -14.1130      2.00000
     48     -14.0513      2.00000
     49     -13.9989      2.00000
     50     -13.9756      2.00000
     51     -13.9276      2.00000
     52     -13.8942      2.00000
     53     -13.8520      2.00000
     54     -13.8259      2.00000
     55     -13.7873      2.00000
     56     -13.7058      2.00000
     57     -13.6094      2.00000
     58     -13.5696      2.00000
     59     -13.4942      2.00000
     60     -13.4510      2.00000
     61     -13.3717      2.00000
     62     -13.2958      2.00000
     63     -13.1530      2.00000
     64     -12.2571      2.00000
     65      -3.0212      2.00000
     66      -2.8180      2.00000
     67      -2.7508      2.00000
     68      -2.6459      2.00000
     69      -2.5762      2.00000
     70      -2.5133      2.00000
     71      -2.4588      2.00000
     72      -2.4316      2.00000
     73      -2.3776      2.00000
     74      -2.3424      2.00000
     75      -2.3028      2.00000
     76      -2.2390      2.00000
     77      -2.1452      2.00000
     78      -2.1200      2.00000
     79      -2.0907      2.00000
     80      -2.0692      2.00000
     81      -2.0476      2.00000
     82      -1.9874      2.00000
     83      -1.9504      2.00000
     84      -1.9158      2.00000
     85      -1.8808      2.00000
     86      -1.8460      2.00000
     87      -1.7944      2.00000
     88      -1.7633      2.00000
     89      -1.7240      2.00000
     90      -1.6852      2.00000
     91      -1.6472      2.00000
     92      -1.6365      2.00000
     93      -1.5802      2.00000
     94      -1.5590      2.00000
     95      -1.5351      2.00000
     96      -1.5138      2.00000
     97      -1.4851      2.00000
     98      -1.4537      2.00000
     99      -1.4154      2.00000
    100      -1.3817      2.00000
    101      -1.3613      2.00000
    102      -1.3194      2.00000
    103      -1.2994      2.00000
    104      -1.2747      2.00000
    105      -1.2364      2.00000
    106      -1.2037      2.00000
    107      -1.1750      2.00000
    108      -1.1374      2.00000
    109      -1.1094      2.00000
    110      -1.0906      2.00000
    111      -1.0606      2.00000
    112      -1.0141      2.00000
    113      -0.9917      2.00000
    114      -0.9552      2.00000
    115      -0.9238      2.00000
    116      -0.9023      2.00000
    117      -0.8970      2.00000
    118      -0.8635      2.00000
    119      -0.8376      2.00000
    120      -0.7953      2.00000
    121      -0.7604      2.00000
    122      -0.7109      2.00000
    123      -0.6893      2.00000
    124      -0.6601      2.00000
    125      -0.6112      2.00000
    126      -0.6027      2.00000
    127      -0.5672      2.00000
    128      -0.5431      2.00000
    129      -0.5159      2.00000
    130      -0.4652      2.00000
    131      -0.4295      2.00000
    132      -0.4155      2.00000
    133      -0.4012      2.00000
    134      -0.3499      2.00000
    135      -0.3278      2.00000
    136      -0.2884      2.00000
    137      -0.2677      2.00000
    138      -0.2338      2.00000
    139      -0.1885      2.00000
    140      -0.1450      2.00000
    141      -0.1364      2.00000
    142      -0.1253      2.00000
    143      -0.0742      2.00000
    144      -0.0343      2.00000
    145       0.0093      2.00000
    146       0.0380      2.00000
    147       0.0690      2.00000
    148       0.0932      2.00000
    149       0.1088      2.00000
    150       0.1383      2.00000
    151       0.1740      2.00000
    152       0.2057      2.00000
    153       0.2305      2.00000
    154       0.2664      2.00000
    155       0.2957      2.00000
    156       0.3332      2.00000
    157       0.3582      2.00000
    158       0.4088      2.00000
    159       0.4289      2.00000
    160       0.4402      2.00000
    161       0.4740      2.00000
    162       0.5010      2.00000
    163       0.5417      2.00000
    164       0.5550      2.00000
    165       0.5852      2.00000
    166       0.6250      2.00000
    167       0.6630      2.00000
    168       0.6759      2.00000
    169       0.7095      2.00000
    170       0.7426      2.00000
    171       0.7706      2.00000
    172       0.7758      2.00000
    173       0.7966      2.00000
    174       0.8466      2.00000
    175       0.8574      2.00000
    176       0.8795      2.00000
    177       0.9103      2.00000
    178       0.9229      2.00000
    179       0.9462      2.00000
    180       1.0094      2.00000
    181       1.0397      2.00000
    182       1.0598      2.00000
    183       1.1025      2.00000
    184       1.1251      2.00000
    185       1.1430      2.00000
    186       1.1639      2.00000
    187       1.2149      2.00000
    188       1.2290      2.00000
    189       1.2588      2.00000
    190       1.2952      2.00000
    191       1.3216      2.00000
    192       1.3527      2.00000
    193       1.3845      2.00000
    194       1.4237      2.00000
    195       1.4316      2.00000
    196       1.4703      2.00000
    197       1.4865      2.00000
    198       1.5102      2.00000
    199       1.5278      2.00000
    200       1.5622      2.00000
    201       1.5744      2.00000
    202       1.5930      2.00000
    203       1.6241      2.00000
    204       1.6503      2.00000
    205       1.6840      2.00000
    206       1.7099      2.00000
    207       1.7349      2.00000
    208       1.7621      2.00000
    209       1.8069      2.00000
    210       1.8224      2.00000
    211       1.8379      2.00000
    212       1.8638      2.00000
    213       1.8849      2.00000
    214       1.9157      2.00000
    215       1.9681      2.00000
    216       1.9738      2.00000
    217       2.0129      2.00000
    218       2.0473      2.00000
    219       2.0788      2.00000
    220       2.0888      2.00000
    221       2.1267      2.00000
    222       2.1587      2.00000
    223       2.1929      2.00000
    224       2.2147      2.00000
    225       2.2397      2.00000
    226       2.2615      2.00000
    227       2.2917      2.00000
    228       2.3292      2.00000
    229       2.3547      2.00000
    230       2.3901      2.00000
    231       2.4111      2.00000
    232       2.4492      2.00000
    233       2.4702      2.00000
    234       2.5040      2.00000
    235       2.5539      2.00000
    236       2.5751      2.00000
    237       2.6030      2.00000
    238       2.6238      2.00000
    239       2.6489      2.00000
    240       2.6982      2.00000
    241       2.7461      2.00000
    242       2.7727      2.00000
    243       2.8430      2.00000
    244       2.8637      2.00000
    245       2.9389      2.00000
    246       2.9722      2.00000
    247       3.0190      2.00000
    248       3.0971      2.00000
    249       3.1296      2.00000
    250       3.1686      2.00000
    251       3.2817      2.00000
    252       3.3794      2.00000
    253       3.5156      2.00000
    254       3.6458      2.00000
    255       3.7752      2.00000
    256       4.4556      2.00000
    257       7.1209      0.00000
    258       7.4811      0.00000
    259       7.6411      0.00000
    260       7.7069      0.00000
    261       7.7680      0.00000
    262       7.9003      0.00000
    263       7.9403      0.00000
    264       8.0257      0.00000
    265       8.1035      0.00000
    266       8.2106      0.00000
    267       8.2525      0.00000
    268       8.2881      0.00000
    269       8.3420      0.00000
    270       8.4040      0.00000
    271       8.4454      0.00000
    272       8.4770      0.00000
    273       8.5751      0.00000
    274       8.6060      0.00000
    275       8.6425      0.00000
    276       8.6904      0.00000
    277       8.7300      0.00000
    278       8.7918      0.00000
    279       8.8427      0.00000
    280       8.8543      0.00000
    281       8.8900      0.00000
    282       8.9379      0.00000
    283       8.9818      0.00000
    284       9.0109      0.00000
    285       9.0472      0.00000
    286       9.0978      0.00000
    287       9.1208      0.00000
    288       9.1765      0.00000
    289       9.2568      0.00000
    290       9.2771      0.00000
    291       9.3493      0.00000
    292       9.3659      0.00000
    293       9.4247      0.00000
    294       9.4436      0.00000
    295       9.4828      0.00000
    296       9.5453      0.00000
    297       9.5732      0.00000
    298       9.6346      0.00000
    299       9.6520      0.00000
    300       9.6994      0.00000
    301       9.7819      0.00000
    302       9.8279      0.00000
    303       9.8880      0.00000
    304       9.9126      0.00000
    305       9.9901      0.00000
    306      10.0432      0.00000
    307      10.1173      0.00000
    308      10.1733      0.00000

 k-point     4 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.6284      2.00000
      2     -16.4602      2.00000
      3     -16.3484      2.00000
      4     -16.1615      2.00000
      5     -16.0337      2.00000
      6     -15.9334      2.00000
      7     -15.8815      2.00000
      8     -15.7684      2.00000
      9     -15.6167      2.00000
     10     -15.5756      2.00000
     11     -15.5534      2.00000
     12     -15.4823      2.00000
     13     -15.4365      2.00000
     14     -15.4151      2.00000
     15     -15.3357      2.00000
     16     -15.3256      2.00000
     17     -15.2481      2.00000
     18     -15.2121      2.00000
     19     -15.1512      2.00000
     20     -15.0916      2.00000
     21     -15.0514      2.00000
     22     -15.0258      2.00000
     23     -14.9856      2.00000
     24     -14.9159      2.00000
     25     -14.8539      2.00000
     26     -14.8272      2.00000
     27     -14.8079      2.00000
     28     -14.7758      2.00000
     29     -14.7450      2.00000
     30     -14.7100      2.00000
     31     -14.6952      2.00000
     32     -14.6469      2.00000
     33     -14.6207      2.00000
     34     -14.5589      2.00000
     35     -14.5229      2.00000
     36     -14.5100      2.00000
     37     -14.4668      2.00000
     38     -14.4135      2.00000
     39     -14.3689      2.00000
     40     -14.3289      2.00000
     41     -14.2813      2.00000
     42     -14.2529      2.00000
     43     -14.2261      2.00000
     44     -14.2056      2.00000
     45     -14.1565      2.00000
     46     -14.1253      2.00000
     47     -14.1102      2.00000
     48     -14.0622      2.00000
     49     -14.0009      2.00000
     50     -13.9789      2.00000
     51     -13.9216      2.00000
     52     -13.8793      2.00000
     53     -13.8619      2.00000
     54     -13.8301      2.00000
     55     -13.7880      2.00000
     56     -13.7039      2.00000
     57     -13.6133      2.00000
     58     -13.5623      2.00000
     59     -13.4915      2.00000
     60     -13.4533      2.00000
     61     -13.3782      2.00000
     62     -13.2924      2.00000
     63     -13.1532      2.00000
     64     -12.2571      2.00000
     65      -2.9926      2.00000
     66      -2.8356      2.00000
     67      -2.7345      2.00000
     68      -2.6760      2.00000
     69      -2.6112      2.00000
     70      -2.5313      2.00000
     71      -2.4543      2.00000
     72      -2.4194      2.00000
     73      -2.3771      2.00000
     74      -2.3322      2.00000
     75      -2.2943      2.00000
     76      -2.2459      2.00000
     77      -2.1615      2.00000
     78      -2.1412      2.00000
     79      -2.0986      2.00000
     80      -2.0600      2.00000
     81      -2.0337      2.00000
     82      -1.9891      2.00000
     83      -1.9409      2.00000
     84      -1.8920      2.00000
     85      -1.8624      2.00000
     86      -1.8152      2.00000
     87      -1.7968      2.00000
     88      -1.7301      2.00000
     89      -1.7004      2.00000
     90      -1.6876      2.00000
     91      -1.6588      2.00000
     92      -1.6410      2.00000
     93      -1.5971      2.00000
     94      -1.5649      2.00000
     95      -1.5498      2.00000
     96      -1.4961      2.00000
     97      -1.4708      2.00000
     98      -1.4259      2.00000
     99      -1.4059      2.00000
    100      -1.3945      2.00000
    101      -1.3727      2.00000
    102      -1.3157      2.00000
    103      -1.2939      2.00000
    104      -1.2716      2.00000
    105      -1.2296      2.00000
    106      -1.2106      2.00000
    107      -1.1970      2.00000
    108      -1.1654      2.00000
    109      -1.1185      2.00000
    110      -1.0931      2.00000
    111      -1.0653      2.00000
    112      -1.0494      2.00000
    113      -1.0011      2.00000
    114      -0.9726      2.00000
    115      -0.9653      2.00000
    116      -0.9360      2.00000
    117      -0.8901      2.00000
    118      -0.8445      2.00000
    119      -0.8266      2.00000
    120      -0.7875      2.00000
    121      -0.7571      2.00000
    122      -0.7226      2.00000
    123      -0.7023      2.00000
    124      -0.6659      2.00000
    125      -0.6341      2.00000
    126      -0.5896      2.00000
    127      -0.5466      2.00000
    128      -0.5172      2.00000
    129      -0.4917      2.00000
    130      -0.4497      2.00000
    131      -0.4338      2.00000
    132      -0.4063      2.00000
    133      -0.3559      2.00000
    134      -0.3427      2.00000
    135      -0.3015      2.00000
    136      -0.2778      2.00000
    137      -0.2481      2.00000
    138      -0.2131      2.00000
    139      -0.1761      2.00000
    140      -0.1670      2.00000
    141      -0.1257      2.00000
    142      -0.1028      2.00000
    143      -0.0838      2.00000
    144      -0.0348      2.00000
    145      -0.0327      2.00000
    146       0.0026      2.00000
    147       0.0524      2.00000
    148       0.0836      2.00000
    149       0.0936      2.00000
    150       0.1374      2.00000
    151       0.1610      2.00000
    152       0.2034      2.00000
    153       0.2336      2.00000
    154       0.2708      2.00000
    155       0.3001      2.00000
    156       0.3294      2.00000
    157       0.3674      2.00000
    158       0.4103      2.00000
    159       0.4227      2.00000
    160       0.4610      2.00000
    161       0.4711      2.00000
    162       0.4901      2.00000
    163       0.5049      2.00000
    164       0.5651      2.00000
    165       0.5916      2.00000
    166       0.6100      2.00000
    167       0.6547      2.00000
    168       0.6805      2.00000
    169       0.7112      2.00000
    170       0.7229      2.00000
    171       0.7547      2.00000
    172       0.7751      2.00000
    173       0.8128      2.00000
    174       0.8444      2.00000
    175       0.8640      2.00000
    176       0.8775      2.00000
    177       0.9098      2.00000
    178       0.9643      2.00000
    179       0.9802      2.00000
    180       1.0131      2.00000
    181       1.0252      2.00000
    182       1.0603      2.00000
    183       1.0870      2.00000
    184       1.1276      2.00000
    185       1.1419      2.00000
    186       1.1644      2.00000
    187       1.1950      2.00000
    188       1.2194      2.00000
    189       1.2468      2.00000
    190       1.2718      2.00000
    191       1.3144      2.00000
    192       1.3337      2.00000
    193       1.3801      2.00000
    194       1.3950      2.00000
    195       1.3997      2.00000
    196       1.4322      2.00000
    197       1.4605      2.00000
    198       1.5054      2.00000
    199       1.5250      2.00000
    200       1.5545      2.00000
    201       1.6092      2.00000
    202       1.6327      2.00000
    203       1.6542      2.00000
    204       1.6805      2.00000
    205       1.7079      2.00000
    206       1.7228      2.00000
    207       1.7578      2.00000
    208       1.7828      2.00000
    209       1.8103      2.00000
    210       1.8350      2.00000
    211       1.8624      2.00000
    212       1.8915      2.00000
    213       1.9235      2.00000
    214       1.9319      2.00000
    215       1.9506      2.00000
    216       1.9773      2.00000
    217       2.0144      2.00000
    218       2.0307      2.00000
    219       2.0731      2.00000
    220       2.1125      2.00000
    221       2.1308      2.00000
    222       2.1507      2.00000
    223       2.1795      2.00000
    224       2.2083      2.00000
    225       2.2468      2.00000
    226       2.2636      2.00000
    227       2.2938      2.00000
    228       2.3114      2.00000
    229       2.3458      2.00000
    230       2.3556      2.00000
    231       2.4104      2.00000
    232       2.4469      2.00000
    233       2.4788      2.00000
    234       2.5118      2.00000
    235       2.5185      2.00000
    236       2.5633      2.00000
    237       2.6112      2.00000
    238       2.6282      2.00000
    239       2.6589      2.00000
    240       2.6987      2.00000
    241       2.7592      2.00000
    242       2.7924      2.00000
    243       2.8305      2.00000
    244       2.8599      2.00000
    245       2.9156      2.00000
    246       2.9733      2.00000
    247       3.0243      2.00000
    248       3.0932      2.00000
    249       3.1141      2.00000
    250       3.1765      2.00000
    251       3.2761      2.00000
    252       3.3664      2.00000
    253       3.5239      2.00000
    254       3.6475      2.00000
    255       3.7846      2.00000
    256       4.4562      2.00000
    257       7.1051      0.00000
    258       7.5226      0.00000
    259       7.6499      0.00000
    260       7.6743      0.00000
    261       7.8266      0.00000
    262       7.8693      0.00000
    263       7.9419      0.00000
    264       8.0153      0.00000
    265       8.1006      0.00000
    266       8.1590      0.00000
    267       8.2224      0.00000
    268       8.2930      0.00000
    269       8.3506      0.00000
    270       8.3964      0.00000
    271       8.4680      0.00000
    272       8.5020      0.00000
    273       8.5682      0.00000
    274       8.5998      0.00000
    275       8.6500      0.00000
    276       8.6993      0.00000
    277       8.7601      0.00000
    278       8.8103      0.00000
    279       8.8263      0.00000
    280       8.8581      0.00000
    281       8.8737      0.00000
    282       8.9461      0.00000
    283       8.9948      0.00000
    284       9.0197      0.00000
    285       9.0518      0.00000
    286       9.0902      0.00000
    287       9.1643      0.00000
    288       9.1707      0.00000
    289       9.2325      0.00000
    290       9.2678      0.00000
    291       9.3096      0.00000
    292       9.3643      0.00000
    293       9.3974      0.00000
    294       9.4378      0.00000
    295       9.4822      0.00000
    296       9.5082      0.00000
    297       9.5678      0.00000
    298       9.6049      0.00000
    299       9.6587      0.00000
    300       9.6998      0.00000
    301       9.7428      0.00000
    302       9.7861      0.00000
    303       9.8564      0.00000
    304       9.9126      0.00000
    305       9.9353      0.00000
    306      10.0396      0.00000
    307      10.1395      0.00000
    308      10.1961      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
 -5.594   0.000  -0.002  -0.003  -0.005  -6.995   0.000  -0.003
  0.000  -5.605   0.004   0.009  -0.005   0.000  -7.008   0.005
 -0.002   0.004  -5.598  -0.006  -0.004  -0.003   0.005  -6.999
 -0.003   0.009  -0.006  -5.593  -0.002  -0.004   0.011  -0.007
 -0.005  -0.005  -0.004  -0.002  -5.579  -0.007  -0.006  -0.005
 -6.995   0.000  -0.003  -0.004  -0.007  -8.727   0.000  -0.004
  0.000  -7.008   0.005   0.011  -0.006   0.000  -8.745   0.007
 -0.003   0.005  -6.999  -0.007  -0.005  -0.004   0.007  -8.733
 -0.004   0.011  -0.007  -6.993  -0.003  -0.005   0.015  -0.010
 -0.007  -0.006  -0.005  -0.003  -6.974  -0.009  -0.008  -0.006
 -0.001   0.003   0.005   0.005  -0.002  -0.002   0.004   0.006
 -0.002   0.005   0.008   0.008  -0.003  -0.002   0.006   0.010
 -0.096   0.063   0.008  -0.028  -0.009  -0.120   0.078   0.009
 -0.028   0.075   0.010  -0.052  -0.017  -0.034   0.093   0.014
  0.052  -0.028   0.065   0.029  -0.068   0.065  -0.034   0.081
  0.131  -0.083  -0.009   0.037   0.014   0.163  -0.102  -0.010
  0.037  -0.103  -0.011   0.072   0.023   0.045  -0.127  -0.015
 -0.073   0.037  -0.088  -0.038   0.094  -0.091   0.045  -0.110
 total augmentation occupancy for first ion, spin component:           1
 15.934  -0.866  -2.756   3.318   3.298 -10.481   0.557   1.873  -2.231  -2.210   0.698  -0.237   0.582   0.488  -0.185  -0.016
 -0.866  11.613  -0.479  -1.080   0.925   0.555  -7.520   0.291   0.699  -0.622  -0.097   0.295  -0.626  -0.649   0.506  -0.004
 -2.756  -0.479   8.337   2.239  -1.414   1.871   0.292  -5.343  -1.472   0.978  -0.167  -0.159  -0.397   0.009  -0.509  -0.001
  3.318  -1.080   2.239  11.394  -0.912  -2.236   0.704  -1.471  -7.408   0.582  -0.012  -0.057   0.499  -0.097  -0.081  -0.009
  3.298   0.925  -1.414  -0.912   6.943  -2.213  -0.622   0.979   0.578  -4.420   0.241   0.039  -0.174   0.261   0.194  -0.008
-10.481   0.555   1.871  -2.236  -2.213   6.942  -0.364  -1.277   1.515   1.494  -0.422   0.115  -0.369  -0.320   0.105   0.009
  0.557  -7.520   0.292   0.704  -0.622  -0.364   4.907  -0.183  -0.466   0.421   0.035  -0.182   0.408   0.420  -0.328   0.004
  1.873   0.291  -5.343  -1.471   0.979  -1.277  -0.183   3.447   0.976  -0.677   0.120   0.101   0.265   0.005   0.331   0.001
 -2.231   0.699  -1.472  -7.408   0.578   1.515  -0.466   0.976   4.848  -0.373   0.026   0.021  -0.326   0.078   0.049   0.004
 -2.210  -0.622   0.978   0.582  -4.420   1.494   0.421  -0.677  -0.373   2.828  -0.161  -0.031   0.115  -0.177  -0.120   0.006
  0.698  -0.097  -0.167  -0.012   0.241  -0.422   0.035   0.120   0.026  -0.161   0.912  -0.713   0.098   0.051  -0.217  -0.004
 -0.237   0.295  -0.159  -0.057   0.039   0.115  -0.182   0.101   0.021  -0.031  -0.713   0.948  -0.090  -0.077   0.199   0.004
  0.582  -0.626  -0.397   0.499  -0.174  -0.369   0.408   0.265  -0.326   0.115   0.098  -0.090   0.489   0.028   0.045  -0.003
  0.488  -0.649   0.009  -0.097   0.261  -0.320   0.420   0.005   0.078  -0.177   0.051  -0.077   0.028   0.454  -0.002  -0.002
 -0.185   0.506  -0.509  -0.081   0.194   0.105  -0.328   0.331   0.049  -0.120  -0.217   0.199   0.045  -0.002   0.560  -0.002
 -0.016  -0.004  -0.001  -0.009  -0.008   0.009   0.004   0.001   0.004   0.006  -0.004   0.004  -0.003  -0.002  -0.002   0.000
 -0.007  -0.012   0.008  -0.009   0.005   0.003   0.009  -0.005   0.006  -0.004  -0.006   0.007  -0.002   0.002   0.001   0.000
 -0.016  -0.010   0.013   0.006  -0.003   0.011   0.005  -0.008  -0.003   0.002   0.010  -0.013  -0.002   0.000  -0.008   0.000


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


    CHARGE:  cpu time      0.6435: real time      0.6488
    FORLOC:  cpu time      0.1071: real time      0.1078
    FORNL :  cpu time      3.7623: real time      3.7927
    STRESS:  cpu time     31.2011: real time     32.2343
    FORCOR:  cpu time      0.5877: real time      0.5907
    FORHAR:  cpu time      0.1382: real time      0.1391
    MIXING:  cpu time      0.0087: real time      0.0087
    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   -8131.06758 -8340.66890 -8187.06405   -15.13792    76.10245   619.05304
  Hartree  3066.92792  2881.47983  3051.80686   -57.80857   -23.82384   217.28566
  E(xc)   -2637.29924 -2640.31228 -2629.67582    -2.18954    -4.33973    -6.78325
  Local   -3083.78372 -2705.19385 -3027.80054    81.38899   -43.47797  -827.51408
  n-local -1248.45227 -1243.81408 -1290.89141     8.63739    17.23415    18.74128
  augment   492.45600   493.56592   498.46065    -0.78577    -1.26925    -0.53580
  Kinetic  9640.83248  9651.95931  9687.63857   -13.51336   -10.99434    -1.56088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      57.60259    55.00493    60.46324     0.59121     9.43148    18.68597
  in kB      85.59459    81.73460    89.84537     0.87851    14.01471    27.76643
  external pressure =       85.72 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
 -----------------------------------------------------------------------------------------------
   -.598E+01 -.157E+02 -.136E+02   0.685E+01 0.149E+02 0.136E+02   -.241E+01 0.694E+00 0.148E+01   0.329E-02 -.248E-02 0.333E-02
   -.683E+01 0.184E+01 -.807E+01   0.729E+01 -.820E+00 0.893E+01   -.213E+01 0.710E+00 0.123E+01   0.288E-02 0.468E-03 0.146E-02
   -.139E+02 -.803E+01 -.262E+01   0.162E+02 0.110E+02 0.459E+01   -.700E+00 0.479E+01 0.288E+01   0.150E-02 0.210E-02 0.391E-03
   -.924E+00 0.183E+02 -.176E+02   0.897E+00 -.163E+02 0.156E+02   -.191E+01 -.974E+00 0.299E+01   0.331E-03 0.319E-02 -.223E-02
   0.126E+02 -.883E+01 0.275E+02   -.113E+02 0.901E+01 -.264E+02   -.150E+01 0.292E+01 -.595E+00   0.387E-02 -.251E-02 0.330E-02
   -.135E+02 0.355E+02 0.461E+02   0.142E+02 -.362E+02 -.422E+02   -.112E+01 -.409E+01 -.158E+01   0.276E-02 -.181E-02 0.249E-02
   0.278E+02 0.161E+02 0.186E+02   -.233E+02 -.157E+02 -.171E+02   -.238E+01 -.250E+01 -.196E+01   0.992E-02 0.429E-02 0.311E-02
   0.158E+02 -.317E+02 0.646E+01   -.167E+02 0.312E+02 -.585E+01   -.217E+01 0.110E+01 -.173E+00   -.345E-04 -.264E-02 0.227E-02
   -.289E+02 0.193E+01 -.201E+02   0.278E+02 0.225E+00 0.178E+02   0.472E+01 -.533E+00 0.122E+01   -.280E-02 0.106E-01 -.531E-02
   -.911E+00 0.202E+02 -.416E+02   0.391E+00 -.194E+02 0.393E+02   0.175E+01 -.299E+01 0.304E+01   -.171E-02 0.675E-03 -.143E-02
   0.372E+02 -.368E+02 0.302E+02   -.356E+02 0.385E+02 -.306E+02   -.490E+01 0.531E+01 -.435E+01   0.461E-02 0.204E-02 -.124E-02
   0.151E+02 -.871E+01 -.161E+01   -.141E+02 0.982E+01 0.217E+01   -.143E+01 0.204E+01 0.438E+00   -.111E-02 0.304E-02 0.257E-03
   0.167E+02 -.614E+00 -.158E+02   -.152E+02 -.135E+00 0.130E+02   -.190E+01 -.828E+00 0.116E+01   0.162E-02 -.216E-02 -.141E-02
   0.387E+01 0.192E+02 -.483E+01   -.477E+01 -.207E+02 0.733E+01   -.668E+00 -.301E+01 0.297E+01   -.400E-02 -.790E-02 0.932E-02
   0.798E+01 0.334E+00 0.117E+01   -.964E+01 0.552E+00 -.252E+01   -.297E+01 -.347E+00 0.133E+00   -.562E-02 0.609E-02 -.864E-03
   0.210E+02 0.109E+02 0.432E+02   -.221E+02 -.102E+02 -.429E+02   -.424E+01 -.457E+00 -.401E+01   -.368E-02 0.228E-02 -.213E-02
   -.134E+02 0.671E+01 -.231E+02   0.105E+02 -.844E+01 0.229E+02   0.273E+01 -.148E+01 0.863E+00   -.381E-02 -.690E-02 -.422E-03
   0.537E+01 0.163E+02 -.244E+02   -.474E+01 -.162E+02 0.230E+02   0.195E+01 -.137E+01 0.249E+01   0.137E-02 -.128E-02 -.471E-02
   0.582E+01 0.960E+01 0.313E+01   -.718E+01 -.908E+01 -.129E+01   -.216E+01 0.115E+00 0.918E+00   -.230E-02 0.174E-02 0.145E-02
   0.154E+01 0.343E+02 -.759E+00   -.216E+01 -.330E+02 -.136E+01   0.113E+01 -.351E+01 -.941E+00   -.140E-02 -.749E-03 -.344E-02
   -.208E+02 0.208E+01 -.890E+01   0.185E+02 0.140E+00 0.901E+01   0.393E+01 -.380E+00 0.277E+01   -.463E-02 0.443E-02 0.829E-03
   -.215E+02 0.141E+02 0.381E+02   0.225E+02 -.156E+02 -.365E+02   0.253E+01 -.464E+00 -.317E+01   0.222E-02 -.349E-02 0.372E-02
   0.196E+02 0.292E+02 -.134E+02   -.186E+02 -.281E+02 0.124E+02   -.870E+00 -.175E+01 0.190E+00   0.216E-02 -.827E-03 -.198E-02
   -.113E+02 0.198E+02 -.234E+02   0.111E+02 -.185E+02 0.221E+02   0.310E+01 -.192E+01 0.137E+01   -.179E-02 0.377E-03 -.173E-02
   -.323E+02 0.720E+01 -.199E+02   0.302E+02 -.601E+01 0.194E+02   0.313E+01 0.743E+00 0.356E+01   -.322E-02 -.215E-02 0.751E-03
   0.113E+02 0.896E+01 -.258E+02   -.124E+02 -.949E+01 0.250E+02   0.127E+01 -.152E+01 0.232E+01   -.122E-02 -.977E-03 -.222E-03
   -.876E+01 -.314E+01 -.392E+01   0.894E+01 0.113E+01 0.192E+01   0.237E+01 -.320E+01 -.374E+00   -.270E-03 -.275E-02 -.327E-02
   -.338E+02 -.663E+02 0.773E+01   0.350E+02 0.661E+02 -.784E+01   0.759E+01 0.611E+01 -.321E+00   0.981E-03 0.236E-02 0.164E-02
   0.131E+02 -.664E+01 -.652E+02   -.114E+02 0.543E+01 0.653E+02   0.268E+00 -.250E+00 0.588E+01   0.122E-02 -.209E-02 0.145E-02
   0.241E+02 0.839E+01 -.184E+02   -.243E+02 -.886E+01 0.168E+02   -.229E+00 0.514E+00 0.100E+01   -.102E-02 -.588E-03 -.371E-03
   -.147E+02 -.404E+01 0.207E+02   0.157E+02 0.396E+01 -.218E+02   0.965E+00 0.151E+01 -.246E+01   0.494E-02 -.849E-04 -.381E-02
   0.115E+02 0.218E+02 -.262E+02   -.123E+02 -.202E+02 0.239E+02   0.503E-01 -.629E+00 0.675E-01   -.336E-02 0.265E-02 -.416E-02
   -.428E+02 -.116E+01 -.160E+02   0.461E+02 0.509E+01 0.264E+02   -.214E+01 -.465E+01 -.916E+01   0.180E-02 -.834E-03 -.441E-02
   -.254E+02 -.320E+01 -.466E+01   0.366E+02 0.556E+01 0.839E+01   -.108E+02 -.702E+00 -.569E+01   0.133E-01 0.657E-03 0.139E-01
   -.616E+02 -.149E+02 -.199E+02   0.720E+02 0.138E+02 0.217E+02   -.895E+01 0.341E+00 -.203E+01   0.531E-02 -.256E-02 0.554E-03
   0.139E+02 -.177E+02 0.487E+02   -.142E+02 0.742E+01 -.474E+02   -.178E+01 0.123E+02 -.447E+01   -.462E-02 -.102E-01 0.453E-02
   -.846E+02 -.579E+02 -.251E+02   0.983E+02 0.597E+02 0.278E+02   -.983E+01 0.152E+01 -.292E+01   0.341E-02 -.289E-03 0.635E-02
   -.233E+02 -.336E+01 -.225E+02   0.202E+02 0.872E+01 0.305E+02   0.413E+01 -.582E+01 -.893E+01   0.102E-02 0.177E-02 0.702E-02
   -.121E+02 -.124E+02 -.574E+02   0.106E+02 0.123E+02 0.511E+02   0.270E+01 -.395E+00 0.782E+01   0.729E-02 -.919E-02 -.461E-02
   -.238E+02 0.241E+02 0.152E+02   0.292E+02 -.209E+02 -.190E+02   -.642E+01 -.396E+01 0.348E+01   0.724E-02 -.326E-03 -.103E-02
   -.116E+02 -.196E+02 -.149E+02   0.200E+02 0.210E+02 0.127E+02   -.950E+01 0.355E+00 0.367E+01   0.940E-02 -.765E-03 -.500E-02
   -.158E+02 -.880E+01 -.208E+02   0.160E+02 0.127E+02 0.168E+02   0.117E+01 -.522E+01 0.501E+01   0.768E-05 0.270E-02 -.547E-02
   0.212E+02 -.339E+02 -.531E+02   -.213E+02 0.427E+02 0.576E+02   -.340E+01 -.685E+01 -.281E+01   0.567E-02 0.162E-01 -.392E-02
   -.154E+02 -.347E+02 -.142E+01   0.155E+02 0.337E+02 -.248E+01   0.506E+00 0.257E+01 0.454E+01   0.206E-02 0.348E-02 -.153E-02
   -.105E+02 -.119E+02 -.168E+01   0.115E+02 0.629E+01 -.369E+01   -.206E+01 0.379E+01 0.374E+01   0.766E-03 -.368E-02 -.202E-02
   0.140E+02 -.328E+02 -.289E+02   -.981E+01 0.271E+02 0.319E+02   -.539E+01 0.797E+01 -.479E+01   0.693E-02 -.725E-02 -.475E-03
   0.134E+02 -.108E+01 0.294E+02   -.121E+02 0.885E+01 -.345E+02   -.252E+01 -.799E+01 0.533E+01   -.301E-02 0.596E-02 -.413E-02
   -.343E+02 0.342E+02 -.864E+00   0.496E+02 -.377E+02 0.153E+01   -.144E+02 0.119E+01 -.245E+01   0.876E-02 0.805E-03 -.654E-03
   -.419E+02 -.758E+01 -.434E+01   0.453E+02 0.778E+01 0.641E+00   -.166E+01 -.291E+00 0.453E+01   0.226E-02 0.986E-02 0.963E-03
   0.173E+02 0.162E+02 -.439E+02   -.873E+01 -.218E+02 0.574E+02   -.935E+01 0.323E+01 -.912E+01   0.105E-01 -.480E-02 0.777E-02
   0.119E+01 0.409E+01 -.153E+02   0.666E-01 -.246E+00 0.811E+01   -.157E+00 -.629E+01 0.621E+01   0.523E-02 0.140E-02 -.455E-02
   -.254E+02 0.902E+01 -.780E+01   0.230E+02 -.146E+02 0.157E+02   0.518E+01 0.487E+01 -.781E+01   0.103E-02 -.640E-02 0.656E-02
   -.201E+00 -.203E+02 0.904E+01   -.668E+01 0.183E+02 -.274E+01   0.883E+01 0.444E+01 -.744E+01   -.807E-02 -.137E-02 0.128E-01
   -.645E+01 0.169E+01 0.113E+02   0.115E+01 0.401E+01 -.921E+01   0.804E+01 -.726E+01 -.322E+01   -.130E-01 0.117E-01 -.944E-03
   -.277E+02 0.196E+02 0.439E+02   0.364E+02 -.196E+02 -.494E+02   -.934E+01 -.149E+01 0.221E+01   0.557E-02 -.217E-02 0.335E-02
   0.488E+01 0.467E+01 -.532E+01   -.639E+01 -.388E+01 0.634E+01   0.944E+00 -.652E+00 -.199E+01   -.163E-02 0.166E-03 0.332E-02
   -.257E+02 0.643E+02 0.403E+01   0.280E+02 -.661E+02 -.515E+01   0.150E+01 -.163E+01 0.228E+01   -.742E-03 -.604E-02 0.972E-02
   0.563E+01 -.825E+01 -.404E+02   -.983E+01 0.743E+01 0.469E+02   0.473E+01 0.200E+01 -.575E+01   -.329E-02 0.229E-02 0.572E-02
   -.178E+01 0.161E+02 -.256E+01   0.210E+01 -.202E+02 0.327E+01   -.884E+00 0.792E+01 -.182E+01   -.597E-02 -.115E-01 0.402E-02
   0.334E+02 0.490E+01 -.112E+02   -.368E+02 -.493E+01 0.106E+02   0.406E+01 0.937E+00 0.257E+01   -.718E-02 0.681E-02 -.116E-01
   0.303E+02 -.205E+02 0.471E+01   -.367E+02 0.182E+02 -.105E+02   0.668E+01 0.246E+01 0.619E+01   -.295E-02 0.102E-02 -.274E-02
   0.195E+02 0.108E+02 0.691E+01   -.149E+02 -.111E+02 -.142E+02   -.644E+01 -.552E+00 0.675E+01   0.525E-02 -.310E-02 -.864E-02
   -.186E+01 0.132E+02 -.561E+02   0.242E+01 -.894E+01 0.640E+02   0.203E+01 -.416E+01 -.422E+01   0.316E-02 0.100E-01 -.128E-04
   0.126E+02 0.228E+02 0.299E+02   -.323E+01 -.153E+02 -.351E+02   -.107E+02 -.986E+01 0.513E+01   0.308E-02 0.506E-02 -.108E-02
   0.246E+02 0.132E+02 0.128E+02   -.283E+02 -.201E+02 -.249E+02   0.273E+01 0.739E+01 0.131E+02   -.468E-03 -.654E-02 -.171E-01
   0.118E+02 -.169E+02 0.123E+02   -.182E+02 0.187E+02 -.989E+01   0.468E+01 -.141E+01 -.365E+01   -.413E-02 0.627E-02 -.486E-03
   -.512E+01 0.154E+02 -.305E+02   0.627E+01 -.163E+02 0.294E+02   -.933E+00 0.217E+01 0.246E+01   0.144E-02 -.282E-02 -.259E-02
   -.267E+02 -.211E+02 0.360E+02   0.266E+02 0.246E+02 -.431E+02   0.267E+01 -.106E+01 0.677E+01   -.214E-02 -.141E-02 -.134E-02
   0.132E+02 -.183E+01 0.146E+02   -.162E+02 0.600E+01 -.702E+01   0.351E+01 -.345E+01 -.564E+01   -.294E-02 -.367E-02 -.907E-03
   0.473E+02 -.142E+02 0.161E+02   -.546E+02 0.260E+02 -.160E+02   0.202E+01 -.102E+02 0.925E+00   -.123E-03 -.303E-02 0.553E-02
   0.888E+01 0.361E+01 0.890E+01   -.168E+02 -.581E+01 -.938E+01   0.778E+01 0.322E+01 0.692E+00   -.542E-02 0.770E-02 -.349E-02
   0.557E+02 0.107E+02 0.104E+02   -.619E+02 -.104E+02 -.436E+01   0.587E+01 -.185E+01 -.802E+01   -.242E-02 -.199E-02 0.136E-02
   0.426E+02 -.409E+02 -.137E+02   -.479E+02 0.482E+02 0.157E+02   0.224E+01 -.565E+01 -.243E+00   -.262E-02 -.136E-03 -.307E-02
   0.102E+02 -.164E+02 0.870E+01   -.138E+02 0.145E+02 -.143E+02   0.287E+01 0.142E+01 0.523E+01   -.525E-02 -.994E-03 0.510E-03
   -.261E+01 -.150E+02 0.259E+02   -.561E+01 0.247E+02 -.260E+02   0.832E+01 -.110E+02 -.138E+01   -.109E-01 0.812E-02 0.789E-03
   -.311E+02 -.122E+02 -.199E+02   0.359E+02 0.167E+02 0.229E+02   -.580E+01 -.508E+01 -.364E+01   0.116E-02 0.267E-02 -.135E-02
   -.171E+02 -.178E+02 0.812E+01   0.229E+02 0.131E+02 -.143E+02   -.518E+01 0.637E+01 0.468E+01   0.127E-02 -.652E-02 0.213E-02
   0.197E+02 -.222E+01 -.111E+02   -.240E+02 0.519E+00 0.101E+02   0.413E+01 0.129E+01 0.301E+01   -.608E-02 -.606E-02 -.287E-02
   0.282E+02 -.279E+02 0.414E+02   -.306E+02 0.353E+02 -.468E+02   -.672E+00 -.541E+01 0.601E+01   -.293E-02 0.607E-02 -.273E-02
   -.312E+02 -.312E+02 -.309E+01   0.358E+02 0.372E+02 0.481E+01   -.523E+01 -.495E+01 -.285E+01   0.700E-02 0.673E-02 0.266E-02
   -.324E+02 0.523E+02 0.110E+02   0.307E+02 -.543E+02 -.126E+02   0.432E+01 -.126E+01 -.202E-01   -.886E-02 -.196E-02 0.394E-02
   0.887E+01 -.895E+01 -.136E+02   -.144E+02 0.456E+01 0.123E+02   0.520E+01 0.358E+01 0.535E+00   -.379E-02 0.158E-02 -.362E-02
   0.323E+02 0.607E+01 0.198E+01   -.290E+02 -.535E+01 -.648E+01   -.530E+01 0.302E+00 0.374E+01   0.540E-02 -.247E-02 -.111E-03
   0.522E+02 -.680E+01 0.441E+02   -.556E+02 -.564E+01 -.471E+02   -.182E+01 0.792E+01 0.264E+01   -.262E-03 -.512E-02 0.453E-02
   -.232E+02 0.919E+01 0.229E+02   0.173E+02 -.206E+01 -.204E+02   0.801E+01 -.779E+01 -.398E+01   -.716E-02 0.353E-02 0.544E-03
   0.185E+02 -.467E+02 0.447E+02   -.181E+02 0.490E+02 -.521E+02   0.213E+00 -.643E+00 0.697E+01   -.231E-03 0.125E-02 -.615E-02
   0.447E+02 -.124E+02 0.164E+02   -.476E+02 0.776E+01 -.137E+02   0.829E+00 0.525E+01 -.405E+01   -.646E-03 -.298E-02 -.819E-03
   0.366E+01 0.367E+02 -.140E+02   -.208E+01 -.269E+02 0.382E+01   -.114E+01 -.123E+02 0.123E+02   -.782E-04 0.133E-02 -.967E-02
   0.361E+02 0.419E+02 -.228E+02   -.397E+02 -.389E+02 0.221E+02   0.237E+01 -.550E+01 0.266E+01   -.411E-02 0.537E-02 0.878E-03
   0.326E+02 0.797E+01 -.122E+02   -.386E+02 -.122E+02 0.173E+02   0.544E+01 0.325E+01 -.518E+01   0.365E-02 0.449E-02 0.705E-02
   0.767E+01 0.343E+02 0.402E+02   -.100E+02 -.351E+02 -.487E+02   0.203E+01 0.343E+00 0.725E+01   -.216E-02 -.139E-02 0.203E-02
   0.257E+02 -.108E+02 0.215E+02   -.219E+02 0.815E+01 -.261E+02   -.354E+01 0.393E+01 0.501E+01   0.316E-02 -.144E-02 -.156E-02
   -.112E+02 0.316E+02 -.387E+02   0.182E+02 -.323E+02 0.385E+02   -.924E+01 -.398E+00 0.224E+01   0.892E-02 -.577E-02 0.379E-02
   0.120E+02 0.240E+02 0.356E+02   -.251E+02 -.272E+02 -.380E+02   0.140E+02 0.330E+01 0.163E+01   -.552E-02 0.423E-02 -.400E-02
   -.378E+02 0.140E+01 0.360E+02   0.349E+02 -.111E+02 -.455E+02   0.596E+00 0.425E+01 0.389E+01   -.656E-02 -.865E-02 -.799E-02
   -.251E+02 0.965E+01 0.454E+02   0.279E+02 -.577E+01 -.438E+02   0.128E+00 -.282E+01 -.245E+01   0.156E-02 0.538E-02 0.409E-02
 -----------------------------------------------------------------------------------------------
   0.105E+02 0.443E+02 -.545E+02   0.448E-12 0.199E-12 0.142E-13   -.104E+02 -.443E+02 0.545E+02   0.901E-02 0.162E-01 -.925E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.28507      7.66298     -8.95306        -1.148454     -0.334364      1.168775
      9.36207      2.48369     -3.86991        -1.426211      1.681855      1.979050
      8.95513      0.34920     -1.25634         1.655400      7.199611      4.420496
     10.20512      2.63851     -9.09764        -1.758076      1.268364      0.525330
      9.62095      0.24020     -6.50767         0.170638      2.751192      0.703281
      8.98420      5.84615     -1.31153        -0.295137     -4.380701      2.783531
      9.64697      5.60546     -6.31268         2.721147     -1.599442     -0.203352
      4.32961      2.42018     -3.75989        -2.966186      0.327963      0.466216
      1.95564      5.00777     -4.25775         2.956454      1.826496     -1.225826
      1.57187      3.15380     -1.55742         1.018282     -1.776104      0.254518
      5.30325      2.33070     -8.69678        -2.545516      6.515696     -4.339630
      2.93042      5.02881     -9.42731        -0.009084      2.866319      0.897861
      5.00378      7.59896     -9.00388        -0.094156     -1.536056     -1.900333
      2.55754      8.26129     -6.96359        -1.535148     -4.274159      5.313560
      4.68258      5.38922     -6.29672        -4.427706      0.680767     -1.314973
      4.46428      7.70032     -3.66968        -4.902288      0.301765     -3.104019
      2.05045      0.29147     -4.37214        -0.810929     -3.201018      0.546252
      1.66358      8.29096     -1.88067         2.448653     -1.033765      0.650919
      4.05069      5.52808     -1.27697        -3.448021      0.644054      2.677488
      2.85519      0.17172     -9.40122         0.409165     -1.516506     -2.964748
      2.34215      2.86872     -6.93975         1.050408      1.894601      2.623597
      4.70363      0.32257     -6.29341         3.036083     -1.810601     -1.147419
      3.79328      0.39246     -1.15328         0.207516     -0.314302     -0.968934
      7.84471      0.01629     -9.31187         2.534099     -0.206170     -0.113470
      7.08741     10.21060     -4.28840         0.611849      1.860489      2.561894
      8.10092      5.18286     -9.46497        -0.080527     -1.937415      1.251815
      7.64524      3.18542     -6.72396         2.237980     -4.870695     -2.436760
      6.82386      4.88817     -4.08093         8.046220      5.237681     -0.383513
      6.59438      2.87496     -1.76941         2.061175     -1.460177      5.244593
      7.46458      7.95800     -6.83699        -0.375635     -0.015617     -0.713874
      9.12264      7.70070     -3.71107         2.013594      1.301158     -3.278726
      6.67623      8.19421     -1.30425        -0.817728      1.250442     -2.405447
      9.96037      7.43403     -2.00664         1.146336     -0.715813      1.162292
     10.89195      6.82454     -7.02436         0.401897      1.660084     -1.934650
     11.46891      6.48297     -9.89103         1.396955     -0.787824     -0.221786
     11.24310      1.44554     -7.01838        -2.080156      1.994794     -3.164180
      7.91499      4.01382     -2.55085         3.849798      3.382723     -0.228066
      9.78314      2.17917     -1.84235         1.044841     -0.458910     -0.863851
     10.50764      1.19730     -4.71521         1.199544     -0.508534      1.542860
      9.95831      4.32472    -10.21641        -0.962665     -0.743955     -0.361730
      9.20987      3.99334     -7.80425        -1.091315      1.712488      1.503494
     11.47984      1.34110     -9.82489         1.382284     -1.282256      0.992986
     10.54301      6.07737     -4.57133        -3.452257      1.990566      1.619982
      3.56621      3.74601     -5.18290         0.557590      1.545973      0.639696
      3.43227      4.08009     -2.38384        -0.980815     -1.786188     -1.640890
      5.08696      1.64973     -1.88954        -1.186075      2.236020     -1.806291
      0.64140      4.80756     -1.12127        -1.245218     -0.210652      0.258035
      4.45318      4.19072    -10.16837         0.783554     -2.365690     -1.784572
      3.96168      3.98936     -7.73228         1.692546     -0.082641      0.830563
      6.03479      1.88651     -7.11001        -0.774095     -2.342033      4.398962
      6.37314      1.14718     -9.64422         1.101842     -2.435210     -0.942964
      5.25967      0.80573     -4.36798         2.794813     -0.670147      0.076192
      3.38491      6.34521     -7.88626         1.931892      2.457886     -1.133692
      2.80840      6.59917     -5.42625         2.708742     -1.550689     -1.164881
      4.19244      9.22005     -7.62594        -0.701300     -1.520804     -3.332251
      5.80744      6.89152     -6.94671        -0.569079      0.146573     -0.974126
      1.21773      9.67889     -6.25104         3.791126     -3.388710      1.168796
      6.28895      6.03728     -9.69909         0.528587      1.176989      0.697101
      3.79890      8.78553     -5.26682        -0.576300      3.844482     -1.097034
      2.64826      6.53044     -2.94819         0.620218      0.910612      1.929086
      2.35718      6.69664     -0.29290         0.200168      0.158253      0.428714
      3.46704      9.36603     -2.62613        -1.770264     -0.892060     -0.570487
      4.88264      7.17219     -1.90155         2.596680      0.139057      3.778733
      0.79108     10.15204     -1.19634        -1.341095     -2.347464     -0.062667
      1.19130      8.83284     -3.73952        -1.027222      0.532655      0.974711
      5.32432      6.00321     -4.25946        -1.707780      0.371168     -1.274151
      2.67643      9.05146     -0.06468         0.221631      1.276246      1.381319
      1.71914      8.77591     -8.71264         2.611167      2.436693     -0.330554
      3.59427      1.33652     -8.10605         0.526366      0.716774      1.960487
      3.48233      1.40850     -5.48783        -5.193658      1.559103      1.029093
      1.09955      4.06425     -5.95613        -0.185020      1.033379      0.211446
      2.69391      1.64273     -2.76200        -0.422300     -1.489507     -1.993646
      2.54840      1.55420     -0.26636        -3.096437      1.578668      1.820586
      0.95217      3.57199     -3.37601        -0.741034     -0.463646     -0.361495
      1.61651      3.85892     -8.47007         0.084205     -1.215327     -1.498893
      9.69217      9.33671    -10.11695        -0.994334     -0.563502     -0.634703
      8.96499      8.99370     -7.59125         0.631013      1.670655     -1.489280
      8.17308      1.54406     -5.53215        -0.178901     -0.422027      2.000130
      6.54801      4.51430     -6.06184        -3.090214      2.007020      0.604738
      8.68142      3.99363     -4.99581        -0.558919      1.086944     -1.120859
      7.53540      1.58574     -2.92412         2.561091     -3.298736     -1.668064
      7.34607      1.74206     -0.13357        -0.353996     -0.818327     -0.778016
      5.88156      4.57188     -0.93840        -1.930050      1.027267     -0.763554
      6.00360      3.46683     -3.60445        -5.138663     -4.532804     -0.304035
      8.46938      1.38865     -7.91782         2.112478     -0.648619     -1.469419
      6.89780      3.58017     -8.63054         0.603884      1.602594     -0.379500
      7.52333      6.75041     -0.13749        -2.066665      0.601212     -1.316102
      5.72918      9.89805     -0.99665         0.437477     -2.465835      2.128643
      8.60359      6.72710     -8.17726        -1.151311     -2.552679      1.932359
      8.23331      6.82930     -5.37148        -0.583161     -1.016094     -0.050822
      6.52247      9.56062     -6.00567        -0.328515     -0.479161     -1.252188
      6.76468      8.54810     -8.87998         0.254294      1.293974      0.466398
      8.95231      9.31517     -5.01038        -2.229924     -1.136084      2.044554
      7.63548      6.67768     -2.70590         0.866408      0.073193     -0.746594
      8.26969      9.34077     -2.22570        -2.379190     -5.448803     -5.600949
      6.03421      8.72427     -3.32013         2.910649      1.075322     -0.833165
 -----------------------------------------------------------------------------------
    total drift:                                0.021130      0.025813     -0.022256


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2754.79028583 eV

  energy  without entropy=    -2754.79028583  energy(sigma->0) =    -2754.79028583



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


    POTLOK:  cpu time      0.7662: real time      0.7708


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


     LOOP+:  cpu time    483.4503: real time    490.5531
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   162797. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30246. 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):      488.825
                            User time (sec):      468.378
                          System time (sec):       20.448
                         Elapsed time (sec):      496.878

                   Maximum memory used (kb):      410032.
                   Average memory used (kb):          N/A

                          Minor page faults:       596382
                          Major page faults:         4206
                 Voluntary context switches:         7073
