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

 executed on               tv2STD date 2022.09.21  13:32:32
 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  0.864  0.870  0.753-  76 1.91  68 1.98  34 2.04  77 2.06  35 2.08  87 2.09  89 2.14  14 3.28
                             6 3.35  32 3.36   7 3.42  26 3.44   5 3.55   3 3.74  20 3.76  30 3.78
   2  0.887  0.406  0.263-  80 1.90  74 1.97  81 2.00  78 2.23  71 2.25  39 2.36  38 2.45  37 2.85
                            10 3.21  27 3.24   9 3.43  17 3.51   5 3.60   7 3.61  25 3.63  21 3.65
   3  0.878  0.119  0.011-  76 2.03  82 2.04  64 2.08  95 2.15  42 2.27  38 2.32  81 2.47   4 3.09
                            20 3.33  25 3.34  32 3.42  18 3.61  10 3.66  31 3.69   1 3.74
   4  0.889  0.906  0.221-  82 1.96  42 1.99  40 2.02  85 2.08  75 2.12  47 2.44  36 2.49   3 3.09
                            21 3.19  12 3.35   5 3.38  29 3.41  20 3.51
   5  0.872  0.655  0.020-  57 2.04  93 2.06  77 2.08  78 2.10  85 2.16  36 2.18  39 2.30  21 3.22
                            17 3.30   4 3.38  24 3.43  30 3.50  27 3.51   1 3.55   2 3.60  14 3.73
   6  0.874  0.110  0.540-  33 1.84  35 2.01  87 2.07  47 2.13  37 2.22  94 2.31  40 2.49  12 3.03
                             1 3.35  31 3.43  29 3.46  32 3.48  28 3.48  18 3.75  26 3.84
   7  0.883  0.619  0.539-  43 1.95  89 1.97  34 2.00  71 2.06  41 2.25  90 2.61  75 2.82  80 2.87
                            54 2.89   9 3.07  26 3.23   1 3.42  14 3.47  31 3.53   2 3.61  30 3.64
   8  0.355  0.399  0.251-  70 1.99  44 1.99  84 2.08  72 2.09  52 2.21  46 2.38  45 2.50  79 2.86
                            21 3.33   9 3.45  15 3.46  22 3.50  17 3.59  25 3.59  29 3.62  10 3.65
   9  0.126  0.405  0.500-  44 1.95  54 2.00  60 2.03  74 2.25  43 2.27  71 2.28  45 2.53   7 3.07
                             2 3.43   8 3.45  15 3.54  10 3.54  19 3.56  16 3.59  21 3.72  14 3.74
  10  0.127  0.164  0.258-  73 2.00  45 2.03  74 2.10  38 2.21  72 2.22  47 2.33  42 2.56  48 2.81
                             2 3.21  23 3.29  12 3.46   9 3.54  19 3.60  17 3.62   8 3.65   3 3.66
  11  0.354  0.854  0.274-  86 1.76  69 2.05  49 2.10  48 2.16  73 2.23  51 2.25  50 2.51  12 3.13
                            27 3.33  15 3.36  24 3.44  23 3.48  22 3.60  20 3.61  21 3.61  10 3.68
  12  0.109  0.907  0.464-  48 1.90  47 2.04  75 2.05  35 2.06  49 2.12  53 2.39   6 3.03  11 3.13
                             4 3.35  10 3.46  21 3.60  15 3.62  19 3.65  13 3.67
  13  0.348  0.871  0.736-  53 1.89  67 2.01  61 2.04  58 2.12  56 2.25  92 2.27  55 2.68  20 3.29
                            19 3.36  14 3.45  30 3.49  18 3.54  15 3.57  24 3.58  12 3.67  22 3.77
  14  0.133  0.650  0.763-  34 1.85  55 2.00  54 2.00  57 2.14  53 2.19  68 2.19  59 2.48   1 3.28
                            20 3.44  13 3.45   7 3.47  15 3.52  22 3.54  16 3.59  17 3.61   5 3.73
  15  0.359  0.621  0.499-  79 1.91  49 2.06  44 2.18  56 2.22  66 2.25  54 2.32  53 2.69  11 3.36
                            28 3.40   8 3.46  14 3.52   9 3.54  13 3.57  12 3.62  27 3.71  21 3.71
  16  0.376  0.360  0.751-  66 1.95  59 1.97  96 2.04  60 2.08  63 2.29  62 2.57  32 3.21  18 3.43
                            19 3.50   9 3.59  14 3.59  28 3.59  17 3.69  15 3.75  25 3.83  22 3.87
  17  0.109  0.400  0.999-  39 1.89  65 1.94  57 1.98  38 2.17  59 2.23  62 2.43  70 2.44  72 2.51
                            18 3.26   5 3.30   2 3.51  21 3.56   8 3.59  14 3.61  10 3.62  16 3.69
  18  0.135  0.170  0.782-  61 1.95  64 1.99  62 2.07  65 2.14  33 2.23  60 2.24  67 2.89  17 3.26
                            31 3.33  16 3.43  19 3.47  13 3.54  20 3.61   3 3.61   6 3.75  23 3.78
  19  0.360  0.113  0.525-  63 2.00  61 2.02  83 2.03  48 2.07  45 2.09  58 2.37  60 2.51  84 2.91
                            13 3.36  18 3.47  29 3.48  16 3.50   9 3.56  26 3.60  10 3.60  12 3.65
  20  0.145  0.890  0.988-  67 1.91  68 1.97  64 2.03  69 2.07  42 2.10  55 2.13  36 2.33  73 2.66
                            13 3.29   3 3.33  22 3.34  14 3.44   4 3.51  11 3.61  18 3.61  23 3.64
  21  0.105  0.649  0.236-  36 1.79  39 2.06  71 2.24  70 2.27  49 2.33  69 2.33  75 2.33  44 2.64
                             4 3.19   5 3.22   8 3.33  17 3.56  12 3.60  11 3.61  22 3.63   2 3.65
  22  0.381  0.628  0.008-  55 1.89  91 1.99  70 2.15  50 2.18  92 2.20  52 2.31  69 2.35  59 2.54
                            24 3.25  20 3.34  30 3.35  25 3.38   8 3.50  14 3.54  11 3.60  21 3.63
  23  0.384  0.104  0.059-  73 2.01  88 2.05  46 2.06  72 2.07  62 2.14  51 2.14  67 2.49  24 3.01
                            10 3.29  11 3.48  29 3.57  20 3.64   8 3.65  18 3.78  32 3.84  17 3.87
  24  0.567  0.852  0.012-  92 1.93  51 1.99  50 2.05  88 2.05  85 2.33  77 2.38  23 3.01  22 3.25
                            30 3.26   5 3.43  27 3.44  11 3.44  13 3.58
  25  0.629  0.370  0.026-  81 1.92  52 2.07  91 2.15  95 2.19  96 2.21  46 2.55  78 2.62   3 3.34
                            22 3.38  32 3.51  31 3.53   8 3.59   2 3.63  30 3.67  27 3.80  16 3.83
  26  0.642  0.858  0.501-  58 1.90  89 2.08  41 2.12  86 2.16  83 2.26  40 2.30  87 2.39   7 3.23
                            27 3.29   1 3.44  29 3.46  19 3.60  11 3.73  30 3.81  13 3.82   6 3.84
  27  0.637  0.642  0.269-  41 1.80  50 1.91  78 2.08  79 2.09  86 2.18  80 2.34  52 2.51  85 2.52
                             2 3.24  26 3.29  11 3.33  24 3.44   5 3.51  28 3.70   7 3.71  15 3.71
  28  0.621  0.374  0.500-  84 2.02  66 2.04  80 2.06  94 2.07  37 2.12  79 2.38  90 2.39  29 3.20
                            15 3.40  31 3.42   6 3.48  16 3.59   2 3.69   8 3.69  27 3.70  32 3.81
  29  0.622  0.131  0.310-  83 1.82  37 1.97  46 2.20  82 2.20  84 2.21  40 2.34  51 2.78  28 3.20
                             4 3.41  26 3.46   6 3.46  19 3.48  23 3.57   8 3.62  25 3.86
  30  0.624  0.631  0.787-  91 1.91  90 1.97  92 2.05  56 2.07  93 2.12  77 2.45  89 2.50  24 3.26
                            31 3.28  22 3.35  13 3.49   5 3.50   7 3.64  25 3.67   1 3.78  26 3.81
  31  0.842  0.366  0.753-  43 1.96  65 2.00  90 2.06  94 2.13  95 2.14  93 2.26  33 2.39  30 3.28
                            18 3.33  28 3.42   6 3.43  32 3.49   7 3.53  25 3.53   3 3.69  17 3.76
  32  0.631  0.136  0.782-  96 1.99  63 2.00  95 2.11  94 2.18  76 2.22  88 2.25  87 2.30  16 3.21
                             1 3.36   3 3.42   6 3.48  31 3.49  25 3.51  28 3.81  23 3.84  19 3.84
  33  0.983  0.209  0.624-   6 1.84  18 2.23  31 2.39
  34  0.972  0.706  0.680-  14 1.85   7 2.00   1 2.04
  35  0.981  0.951  0.619-   6 2.01  12 2.06   1 2.08
  36  0.039  0.739  0.095-  21 1.79   5 2.18  20 2.33   4 2.49
  37  0.748  0.229  0.394-  29 1.97  28 2.12   6 2.22   2 2.85
  38  0.006  0.262  0.098-  17 2.17  10 2.21   3 2.32   2 2.45
  39  0.027  0.510  0.131-  17 1.89  21 2.06   5 2.30   2 2.36
  40  0.785  0.964  0.384-   4 2.02  26 2.30  29 2.34   6 2.49
  41  0.744  0.709  0.381-  27 1.80  26 2.12   7 2.25
  42  0.029  0.990  0.136-   4 1.99  20 2.10   3 2.27  10 2.56
  43  0.941  0.456  0.628-   7 1.95  31 1.96   9 2.27
  44  0.249  0.489  0.399-   9 1.95   8 1.99  15 2.18  21 2.64
  45  0.266  0.226  0.373-  10 2.03  19 2.09   8 2.50   9 2.53
  46  0.497  0.223  0.151-  23 2.06  29 2.20   8 2.38  25 2.55
  47  0.984  0.049  0.369-  12 2.04   6 2.13  10 2.33   4 2.44
  48  0.266  0.980  0.429-  12 1.90  19 2.07  11 2.16  10 2.81
  49  0.234  0.746  0.380-  15 2.06  11 2.10  12 2.12  21 2.33
  50  0.518  0.712  0.133-  27 1.91  24 2.05  22 2.18  11 2.51
  51  0.503  0.955  0.170-  24 1.99  23 2.14  11 2.25  29 2.78
  52  0.509  0.491  0.153-  25 2.07   8 2.21  22 2.31  27 2.51
  53  0.212  0.798  0.652-  13 1.89  14 2.19  12 2.39  15 2.69
  54  0.168  0.563  0.590-   9 2.00  14 2.00  15 2.32   7 2.89
  55  0.245  0.716  0.901-  22 1.89  14 2.00  20 2.13  13 2.68
  56  0.480  0.699  0.651-  30 2.07  15 2.22  13 2.25
  57  0.046  0.575  0.931-  17 1.98   5 2.04  14 2.14
  58  0.493  0.924  0.608-  26 1.90  13 2.12  19 2.37
  59  0.269  0.468  0.881-  16 1.97  17 2.23  14 2.48  22 2.54
  60  0.224  0.297  0.646-   9 2.03  16 2.08  18 2.24  19 2.51
  61  0.262  0.052  0.679-  18 1.95  19 2.02  13 2.04
  62  0.271  0.222  0.915-  18 2.07  23 2.14  17 2.43  16 2.57
  63  0.484  0.178  0.650-  19 2.00  32 2.00  16 2.29
  64  0.063  0.067  0.921-  18 1.99  20 2.03   3 2.08
  65  0.014  0.343  0.852-  17 1.94  31 2.00  18 2.14
  66  0.451  0.440  0.603-  16 1.95  28 2.04  15 2.25
  67  0.294  0.951  0.910-  20 1.91  13 2.01  23 2.49  18 2.89
  68  0.041  0.837  0.841-  20 1.97   1 1.98  14 2.19
  69  0.242  0.778  0.137-  11 2.05  20 2.07  21 2.33  22 2.35
  70  0.259  0.517  0.117-   8 1.99  22 2.15  21 2.27  17 2.44
  71  0.987  0.548  0.375-   7 2.06  21 2.24   2 2.25   9 2.28
  72  0.269  0.262  0.148-  23 2.07   8 2.09  10 2.22  17 2.51
  73  0.251  0.027  0.166-  10 2.00  23 2.01  11 2.23  20 2.66
  74  0.001  0.289  0.383-   2 1.97  10 2.10   9 2.25
  75  0.985  0.797  0.378-  12 2.05   4 2.12  21 2.33   7 2.82
  76  0.816  0.018  0.861-   1 1.91   3 2.03  32 2.22
  77  0.761  0.777  0.886-   1 2.06   5 2.08  24 2.38  30 2.45
  78  0.760  0.541  0.129-  27 2.08   5 2.10   2 2.23  25 2.62
  79  0.508  0.560  0.391-  15 1.91  27 2.09  28 2.38   8 2.86
  80  0.744  0.459  0.380-   2 1.90  28 2.06  27 2.34   7 2.87
  81  0.796  0.328  0.117-  25 1.92   2 2.00   3 2.47
  82  0.767  0.058  0.157-   4 1.96   3 2.04  29 2.20
  83  0.529  0.046  0.423-  29 1.82  19 2.03  26 2.26
  84  0.487  0.302  0.386-  28 2.02   8 2.08  29 2.21  19 2.91
  85  0.755  0.797  0.145-   4 2.08   5 2.16  24 2.33  27 2.52
  86  0.505  0.802  0.360-  11 1.76  26 2.16  27 2.18
  87  0.748  0.001  0.630-   6 2.07   1 2.09  32 2.30  26 2.39
  88  0.518  0.026  0.919-  23 2.05  24 2.05  32 2.25
  89  0.760  0.748  0.639-   7 1.97  26 2.08   1 2.14  30 2.50
  90  0.708  0.504  0.659-  30 1.97  31 2.06  28 2.39   7 2.61
  91  0.543  0.538  0.916-  30 1.91  22 1.99  25 2.15
  92  0.482  0.755  0.887-  24 1.93  30 2.05  22 2.20  13 2.27
  93  0.799  0.540  0.885-   5 2.06  30 2.12  31 2.26
  94  0.717  0.259  0.646-  28 2.07  31 2.13  32 2.18   6 2.31
  95  0.751  0.248  0.884-  32 2.11  31 2.14   3 2.15  25 2.19
  96  0.517  0.276  0.881-  32 1.99  16 2.04  25 2.21

  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)
     0.863886590  0.870249460  0.753164810
     0.887247170  0.405810630  0.263149520
     0.877779700  0.118731220  0.011492980
     0.889117110  0.906193740  0.221042320
     0.871835780  0.654737310  0.020464330
     0.874022500  0.110222620  0.540162250
     0.883136670  0.618972220  0.539209830
     0.354584820  0.399436190  0.251148730
     0.125830810  0.404925910  0.500448810
     0.127001550  0.164422130  0.258457300
     0.354415510  0.854048540  0.274201060
     0.109350960  0.907431470  0.464079870
     0.348284690  0.871276320  0.736126800
     0.132955470  0.649703910  0.763006880
     0.358859250  0.621254450  0.499384500
     0.376487490  0.360229980  0.750869800
     0.108910110  0.399622120  0.999243930
     0.134533870  0.169718740  0.782428760
     0.359813480  0.113212790  0.525375540
     0.145320230  0.889634940  0.987866080
     0.104511960  0.648570360  0.235703800
     0.381366340  0.627768940  0.008288790
     0.383868610  0.103926800  0.058694010
     0.566910020  0.851747380  0.012244320
     0.629451780  0.370358510  0.026120260
     0.642096040  0.857766160  0.500884470
     0.637027340  0.641702250  0.269492790
     0.620717720  0.373612100  0.499698590
     0.621735680  0.131246130  0.310144440
     0.624463990  0.631271610  0.787335180
     0.842207330  0.365558520  0.752766360
     0.630544780  0.136187260  0.781757430
     0.982624600  0.208800280  0.624176140
     0.972230940  0.705633180  0.679741860
     0.980721730  0.950764630  0.619349830
     0.039356770  0.738659640  0.095163620
     0.748045360  0.229329480  0.393919660
     0.005640630  0.262192590  0.097577130
     0.027158920  0.510391260  0.131261570
     0.785120140  0.963527390  0.384118800
     0.744432360  0.709226940  0.381178200
     0.029126350  0.989716960  0.135962890
     0.941423220  0.455678280  0.628269290
     0.249382580  0.488595930  0.398664800
     0.266256850  0.226039560  0.373396050
     0.496517660  0.223446630  0.150777810
     0.984008080  0.048531290  0.368647700
     0.265839500  0.980031310  0.428516860
     0.234436140  0.746220150  0.380295870
     0.518337260  0.711565920  0.132947760
     0.502690170  0.954556030  0.169810900
     0.508642420  0.491070120  0.153458710
     0.212055800  0.798347310  0.651868560
     0.167541570  0.562581000  0.589797050
     0.244534270  0.715545730  0.900795730
     0.480297820  0.698784020  0.650569170
     0.045862780  0.575445610  0.931073150
     0.493382700  0.924426090  0.607800030
     0.268515390  0.467989090  0.881439850
     0.224319650  0.297359590  0.645832660
     0.261811200  0.051891330  0.678979410
     0.270522180  0.222245300  0.914788240
     0.484483090  0.178036300  0.650138570
     0.062892350  0.066861960  0.920786660
     0.014172260  0.342838360  0.851977650
     0.450986280  0.439598300  0.602503300
     0.293574980  0.951444170  0.910260550
     0.040554290  0.837193340  0.841242850
     0.241695520  0.778453820  0.137335950
     0.259481630  0.516935540  0.117182430
     0.986524560  0.547734530  0.375332780
     0.269377360  0.261857670  0.147761190
     0.251435370  0.026747510  0.166197600
     0.001122760  0.289145120  0.382820890
     0.984668560  0.797316720  0.378462450
     0.815660790  0.018295010  0.860849740
     0.761210720  0.777362640  0.886139720
     0.759524330  0.541190900  0.128893170
     0.508326300  0.560030760  0.390548050
     0.743996870  0.459357380  0.380428390
     0.795815140  0.328016870  0.117481010
     0.766798470  0.057527920  0.157019550
     0.528511440  0.045504340  0.422957630
     0.487096250  0.302239500  0.386420340
     0.754747140  0.796565820  0.144838170
     0.504731730  0.801885210  0.359602750
     0.747789060  0.001314150  0.629869920
     0.517962040  0.025941640  0.918873020
     0.759995870  0.748012700  0.639459000
     0.708213900  0.504074230  0.658809390
     0.543048910  0.537504280  0.916004830
     0.482104640  0.755231190  0.886744210
     0.799462080  0.539875480  0.884906720
     0.717078630  0.258751270  0.646020680
     0.751130000  0.247720080  0.883919400
     0.516712220  0.275538000  0.880630080

  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)
   0.86388659  0.87024946  0.75316481
   0.88724717  0.40581063  0.26314952
   0.87777970  0.11873122  0.01149298
   0.88911711  0.90619374  0.22104232
   0.87183578  0.65473731  0.02046433
   0.87402250  0.11022262  0.54016225
   0.88313667  0.61897222  0.53920983
   0.35458482  0.39943619  0.25114873
   0.12583081  0.40492591  0.50044881
   0.12700155  0.16442213  0.25845730
   0.35441551  0.85404854  0.27420106
   0.10935096  0.90743147  0.46407987
   0.34828469  0.87127632  0.73612680
   0.13295547  0.64970391  0.76300688
   0.35885925  0.62125445  0.49938450
   0.37648749  0.36022998  0.75086980
   0.10891011  0.39962212  0.99924393
   0.13453387  0.16971874  0.78242876
   0.35981348  0.11321279  0.52537554
   0.14532023  0.88963494  0.98786608
   0.10451196  0.64857036  0.23570380
   0.38136634  0.62776894  0.00828879
   0.38386861  0.10392680  0.05869401
   0.56691002  0.85174738  0.01224432
   0.62945178  0.37035851  0.02612026
   0.64209604  0.85776616  0.50088447
   0.63702734  0.64170225  0.26949279
   0.62071772  0.37361210  0.49969859
   0.62173568  0.13124613  0.31014444
   0.62446399  0.63127161  0.78733518
   0.84220733  0.36555852  0.75276636
   0.63054478  0.13618726  0.78175743
   0.98262460  0.20880028  0.62417614
   0.97223094  0.70563318  0.67974186
   0.98072173  0.95076463  0.61934983
   0.03935677  0.73865964  0.09516362
   0.74804536  0.22932948  0.39391966
   0.00564063  0.26219259  0.09757713
   0.02715892  0.51039126  0.13126157
   0.78512014  0.96352739  0.38411880
   0.74443236  0.70922694  0.38117820
   0.02912635  0.98971696  0.13596289
   0.94142322  0.45567828  0.62826929
   0.24938258  0.48859593  0.39866480
   0.26625685  0.22603956  0.37339605
   0.49651766  0.22344663  0.15077781
   0.98400808  0.04853129  0.36864770
   0.26583950  0.98003131  0.42851686
   0.23443614  0.74622015  0.38029587
   0.51833726  0.71156592  0.13294776
   0.50269017  0.95455603  0.16981090
   0.50864242  0.49107012  0.15345871
   0.21205580  0.79834731  0.65186856
   0.16754157  0.56258100  0.58979705
   0.24453427  0.71554573  0.90079573
   0.48029782  0.69878402  0.65056917
   0.04586278  0.57544561  0.93107315
   0.49338270  0.92442609  0.60780003
   0.26851539  0.46798909  0.88143985
   0.22431965  0.29735959  0.64583266
   0.26181120  0.05189133  0.67897941
   0.27052218  0.22224530  0.91478824
   0.48448309  0.17803630  0.65013857
   0.06289235  0.06686196  0.92078666
   0.01417226  0.34283836  0.85197765
   0.45098628  0.43959830  0.60250330
   0.29357498  0.95144417  0.91026055
   0.04055429  0.83719334  0.84124285
   0.24169552  0.77845382  0.13733595
   0.25948163  0.51693554  0.11718243
   0.98652456  0.54773453  0.37533278
   0.26937736  0.26185767  0.14776119
   0.25143537  0.02674751  0.16619760
   0.00112276  0.28914512  0.38282089
   0.98466856  0.79731672  0.37846245
   0.81566079  0.01829501  0.86084974
   0.76121072  0.77736264  0.88613972
   0.75952433  0.54119090  0.12889317
   0.50832630  0.56003076  0.39054805
   0.74399687  0.45935738  0.38042839
   0.79581514  0.32801687  0.11748101
   0.76679847  0.05752792  0.15701955
   0.52851144  0.04550434  0.42295763
   0.48709625  0.30223950  0.38642034
   0.75474714  0.79656582  0.14483817
   0.50473173  0.80188521  0.35960275
   0.74778906  0.00131415  0.62986992
   0.51796204  0.02594164  0.91887302
   0.75999587  0.74801270  0.63945900
   0.70821390  0.50407423  0.65880939
   0.54304891  0.53750428  0.91600483
   0.48210464  0.75523119  0.88674421
   0.79946208  0.53987548  0.88490672
   0.71707863  0.25875127  0.64602068
   0.75113000  0.24772008  0.88391940
   0.51671222  0.27553800  0.88063008

 position of ions in cartesian coordinates  (Angst):
  10.25682679  7.72983815 -9.02546071
   9.68982041  2.70074115 -4.20871034
   9.09716768  0.11795410 -1.23137561
  10.57460292  2.26858894 -9.39824311
   9.96443786  0.21002835 -6.79035856
   9.04438515  5.54376241 -1.14313191
  10.01702715  5.53398759 -6.41943455
   4.28303475  2.57757533 -4.14260026
   1.97530475  5.13617770 -4.19953480
   1.57100718  2.65258423 -1.70524148
   5.06796043  2.81416469 -8.85743904
   2.67788040  4.76291807 -9.41107976
   5.03566671  7.55497461 -9.03611040
   2.47102887  7.83084872 -6.73815657
   4.71015815  5.12525454 -6.44310383
   4.43706345  7.70628413 -3.73598799
   1.79472424 10.25538335 -4.14452856
   1.65647298  8.03017825 -1.76017325
   3.84073187  5.39200430 -1.17414332
   3.01144710 10.13861084 -9.22650983
   2.18094075  2.41906181 -6.72640038
   4.94942254  0.08506904 -6.51066638
   4.06833713  0.60238502 -1.07783721
   7.21650252  0.12566521 -8.83357344
   7.01706353  0.26807596 -3.84103218
   7.98853544  5.14064894 -8.89599492
   7.56332333  2.76584304 -6.65517040
   6.93421924  5.12847809 -3.87477555
   6.52515178  3.18305674 -1.36116923
   7.41801057  8.08053354 -6.54699299
   9.16392603  7.72574880 -3.79125091
   6.62293599  8.02328830 -1.41241428
  10.31507552  6.40600898 -2.16549255
  11.06948727  6.97628791 -7.31820568
  11.57966158  6.35647587 -9.86049312
   1.67681906  0.97667784 -7.66072703
   7.97436083  4.04285380 -2.37840333
   0.51082463  1.00144804 -2.71923055
   1.15827212  1.34715626 -5.29332849
   9.62034344  3.94226617 -9.99285722
   8.76815488  3.91208638 -7.35547699
   2.00760538  1.39540658-10.26447237
  10.32490094  6.44801757 -4.72589367
   3.37163658  4.09155385 -5.06728653
   3.08825359  3.83221706 -2.34428318
   5.41625963  1.54745423 -2.31739159
  10.05176763  3.78348406 -0.50332378
   4.38869932  4.39792981-10.16402134
   3.66601370  3.90303090 -7.73913798
   6.48190717  1.36446187 -7.37973483
   6.74386465  1.74279355 -9.89981418
   6.00216450  1.57496869 -5.09294665
   3.52950413  6.69022025 -8.27975496
   2.67062510  6.05317147 -5.83459450
   3.71522796  9.24499539 -7.42100992
   6.07445856  6.67688442 -7.24717223
   1.46030534  9.55573688 -5.96801490
   6.59744647  6.23793862 -9.58733299
   3.52979070  9.04634323 -4.85357054
   2.78684770  6.62827294 -3.08395169
   2.74188185  6.96846278 -0.53817116
   3.12489506  9.38860252 -2.30493245
   5.21577602  6.67246511 -1.84643565
   0.75278097  9.45016516 -0.69343334
   0.73679403  8.74396845 -3.55561743
   5.32905562  6.18357753 -4.55912628
   4.62018790  9.34213419 -9.86754071
   1.85944796  8.63379567 -8.68263176
   3.79532535  1.40949849 -8.07343720
   3.52297538  1.20266004 -5.36120000
  10.94105786  3.85209399 -5.68061999
   3.18184174  1.51649422 -2.71575706
   2.59326918  1.70570974 -0.27740161
   0.51169702  3.92894554 -2.99875845
  11.35412277  3.88421424 -8.26906658
   8.29412611  8.83502398 -0.18973973
   9.05601503  9.09457866 -8.06212045
   8.63027130  1.32284904 -5.61275523
   6.11828866  4.00825049 -5.80814566
   8.33138042  3.90439097 -4.76405005
   8.62902269  1.20572441 -3.40190199
   7.86704813  1.61151410 -0.59662890
   5.43244645  4.34087464 -0.47193093
   5.45716240  3.96588721 -3.13456182
   9.02376866  1.48649485 -8.26127891
   6.50037049  3.69065445 -8.31644694
   7.57721710  6.46444506 -0.01362921
   5.29173287  9.43052520 -0.26904384
   8.99292304  6.56285916 -7.75772873
   8.04628261  6.76145498 -5.22781382
   6.43104246  9.40108856 -5.57452085
   6.19043490  9.10078263 -7.83259254
   9.03255602  9.08192421 -5.59911285
   7.71158462  6.63020262 -2.68354021
   8.03742984  9.07179120 -2.56913443
   5.71096277  9.03803244 -2.85763739



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


 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   :      49876.00 KBytes
  max/ min on nodes  :      12473.34      12463.27


 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   162781. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30230. 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         2220
 Maximum index for augmentation-charges        15778 (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      0.0053: real time      0.0053


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


    POTLOK:  cpu time      0.4241: real time      0.4266
    SETDIJ:  cpu time      0.3765: real time      0.3789
     EDDAV:  cpu time     15.8292: real time     15.9693
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     16.6312: real time     16.7763

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1369016E+04  (-0.2723344E+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  =    -24596.82224917
  -Hartree energ DENC   =     -7629.84757714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.84660713
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.03409210
  eigenvalues    EBANDS =      1132.31022915
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1369.01629340 eV

  energy without entropy =     1369.05038550  energy(sigma->0) =     1369.03333945


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




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


     EDDAV:  cpu time     19.1868: real time     19.5887
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     19.1889: real time     19.5908

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4103089E+04  (-0.3985645E+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  =    -24596.82224917
  -Hartree energ DENC   =     -7629.84757714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.84660713
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2970.81334564
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2734.07318929 eV

  energy without entropy =    -2734.07318929  energy(sigma->0) =    -2734.07318929


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




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


     EDDAV:  cpu time     17.9710: real time     18.1405
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     17.9731: real time     18.1427

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2946291E+03  (-0.2927052E+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  =    -24596.82224917
  -Hartree energ DENC   =     -7629.84757714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.84660713
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3265.44241028
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3028.70225393 eV

  energy without entropy =    -3028.70225393  energy(sigma->0) =    -3028.70225393


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




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


     EDDAV:  cpu time     18.8961: real time     19.0951
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     18.8968: real time     19.0958

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.6735371E+01  (-0.6709904E+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  =    -24596.82224917
  -Hartree energ DENC   =     -7629.84757714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.84660713
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3272.17778176
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3035.43762541 eV

  energy without entropy =    -3035.43762541  energy(sigma->0) =    -3035.43762541


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




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


     EDDAV:  cpu time     18.8615: real time     19.8589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.7750: real time      1.7950
    MIXING:  cpu time      0.7968: real time      0.8105
    --------------------------------------------
      LOOP:  cpu time     21.4339: real time     22.4651

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1728229E+00  (-0.1724674E+00)
 number of electron     512.0000002 magnetization
 augmentation part       53.6248728 magnetization

 Broyden mixing:
  rms(total) = 0.15496E+02    rms(broyden)= 0.15496E+02
  rms(prec ) = 0.16783E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -7629.84757714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.84660713
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3272.35060462
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3035.61044827 eV

  energy without entropy =    -3035.61044827  energy(sigma->0) =    -3035.61044827


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




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


    POTLOK:  cpu time      0.4068: real time      0.4086
    SETDIJ:  cpu time      1.1116: real time      1.1586
    EDDIAG:  cpu time      3.6465: real time      3.6738
  RMM-DIIS:  cpu time     21.0290: real time     21.2585
    ORTHCH:  cpu time      0.1002: real time      0.1008
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      1.6693: real time      1.6850
    MIXING:  cpu time      0.0093: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time     27.9760: real time     28.2979

 eigenvalue-minimisations  :  2516
 total energy-change (2. order) : 0.3040951E+03  (-0.5470828E+02)
 number of electron     512.0000002 magnetization
 augmentation part       47.7833755 magnetization

 Broyden mixing:
  rms(total) = 0.85054E+01    rms(broyden)= 0.85052E+01
  rms(prec ) = 0.86879E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7388
  1.7388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -8998.13818490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.68052528
  PAW double counting   =     36506.96046976   -36712.40456191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1774.40347083
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2731.51533599 eV

  energy without entropy =    -2731.51533599  energy(sigma->0) =    -2731.51533599


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




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


    POTLOK:  cpu time      1.8653: real time      1.8984
    SETDIJ:  cpu time      0.6305: real time      0.6328
    EDDIAG:  cpu time      3.3967: real time      3.4255
  RMM-DIIS:  cpu time     22.1372: real time     23.0633
    ORTHCH:  cpu time      0.1125: real time      0.1130
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.7809: real time      1.7962
    MIXING:  cpu time      0.0068: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time     29.9324: real time     30.9385

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.2489927E+02  (-0.2590078E+02)
 number of electron     512.0000002 magnetization
 augmentation part       44.2592727 magnetization

 Broyden mixing:
  rms(total) = 0.27597E+01    rms(broyden)= 0.27587E+01
  rms(prec ) = 0.30909E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6655
  1.6655  1.6655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9418.03492709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       804.55143126
  PAW double counting   =     50897.03275267   -51110.73153324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1390.02221382
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2756.41460362 eV

  energy without entropy =    -2756.41460362  energy(sigma->0) =    -2756.41460362


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




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


    POTLOK:  cpu time      0.4812: real time      0.4840
    SETDIJ:  cpu time      0.3498: real time      0.3519
    EDDIAG:  cpu time      3.3339: real time      3.3635
  RMM-DIIS:  cpu time     20.2383: real time     20.9023
    ORTHCH:  cpu time      0.0957: real time      0.0963
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.8197: real time      1.8358
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time     26.3283: real time     27.0436

 eigenvalue-minimisations  :  2655
 total energy-change (2. order) : 0.2409229E+01  (-0.1100597E+02)
 number of electron     512.0000002 magnetization
 augmentation part       47.1064216 magnetization

 Broyden mixing:
  rms(total) = 0.14714E+01    rms(broyden)= 0.14709E+01
  rms(prec ) = 0.17198E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4754
  2.2161  1.1051  1.1051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -8867.71070686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       754.70379180
  PAW double counting   =     53988.14842013   -54198.85539334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1891.08137292
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2754.00537457 eV

  energy without entropy =    -2754.00537457  energy(sigma->0) =    -2754.00537457


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




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


    POTLOK:  cpu time      0.4658: real time      0.4760
    SETDIJ:  cpu time      0.9435: real time      0.9575
    EDDIAG:  cpu time      3.4968: real time      3.5245
  RMM-DIIS:  cpu time     21.8120: real time     22.6747
    ORTHCH:  cpu time      0.0949: real time      0.0955
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.6594: real time      1.6750
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time     28.4821: real time     29.4129

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3798683E+01  (-0.9577773E+00)
 number of electron     512.0000002 magnetization
 augmentation part       46.5680858 magnetization

 Broyden mixing:
  rms(total) = 0.35142E+00    rms(broyden)= 0.35141E+00
  rms(prec ) = 0.42811E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4899
  2.3955  1.2736  1.2736  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9090.79151510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       790.67585054
  PAW double counting   =     57615.02570266   -57829.79145409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1696.11516245
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.20669183 eV

  energy without entropy =    -2750.20669183  energy(sigma->0) =    -2750.20669183


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




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


    POTLOK:  cpu time      0.4148: real time      0.4234
    SETDIJ:  cpu time      0.3657: real time      0.3681
    EDDIAG:  cpu time      3.2924: real time      3.3218
  RMM-DIIS:  cpu time     21.3591: real time     21.5465
    ORTHCH:  cpu time      0.0929: real time      0.0935
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.6375: real time      1.6531
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time     27.1720: real time     27.4161

 eigenvalue-minimisations  :  2889
 total energy-change (2. order) :-0.4551328E+00  (-0.9742186E+00)
 number of electron     512.0000002 magnetization
 augmentation part       45.7701551 magnetization

 Broyden mixing:
  rms(total) = 0.40616E+00    rms(broyden)= 0.40592E+00
  rms(prec ) = 0.49790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  2.5673  1.9019  1.0406  0.9975  0.9975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9191.71972722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       795.35124348
  PAW double counting   =     58436.41726179   -58653.29523249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1598.20525682
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.66182466 eV

  energy without entropy =    -2750.66182466  energy(sigma->0) =    -2750.66182466


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




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


    POTLOK:  cpu time      0.4081: real time      0.4103
    SETDIJ:  cpu time      0.3640: real time      0.3664
    EDDIAG:  cpu time      3.2851: real time      3.3142
  RMM-DIIS:  cpu time     21.2610: real time     21.4479
    ORTHCH:  cpu time      0.0905: real time      0.0910
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.7030: real time      1.7190
    MIXING:  cpu time      0.0070: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time     27.1219: real time     27.3590

 eigenvalue-minimisations  :  2874
 total energy-change (2. order) : 0.3391557E+00  (-0.1562258E+00)
 number of electron     512.0000002 magnetization
 augmentation part       46.0011353 magnetization

 Broyden mixing:
  rms(total) = 0.13194E+00    rms(broyden)= 0.13193E+00
  rms(prec ) = 0.15026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
  2.5964  2.5964  1.1944  1.0766  0.9886  0.9886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9126.84814929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       786.88120159
  PAW double counting   =     58391.50383802   -58608.34144070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1654.30800522
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.32266900 eV

  energy without entropy =    -2750.32266900  energy(sigma->0) =    -2750.32266900


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




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


    POTLOK:  cpu time      0.4114: real time      0.4136
    SETDIJ:  cpu time      0.3658: real time      0.3683
    EDDIAG:  cpu time      3.3039: real time      3.3334
  RMM-DIIS:  cpu time     21.9467: real time     22.1397
    ORTHCH:  cpu time      0.0886: real time      0.0892
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      1.6815: real time      1.6977
    MIXING:  cpu time      0.0078: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     27.8113: real time     28.0553

 eigenvalue-minimisations  :  2997
 total energy-change (2. order) :-0.5290319E-02  (-0.4202061E-01)
 number of electron     512.0000002 magnetization
 augmentation part       46.0998154 magnetization

 Broyden mixing:
  rms(total) = 0.55153E-01    rms(broyden)= 0.55102E-01
  rms(prec ) = 0.56813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7159
  3.7029  2.4706  1.9170  0.9815  0.9815  1.0541  0.9035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9113.77377491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.23222601
  PAW double counting   =     58253.32754115   -58470.24589414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1667.65794404
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.32795931 eV

  energy without entropy =    -2750.32795931  energy(sigma->0) =    -2750.32795931


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




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


    POTLOK:  cpu time      0.4128: real time      0.4218
    SETDIJ:  cpu time      0.3637: real time      0.3661
    EDDIAG:  cpu time      3.2684: real time      3.2976
  RMM-DIIS:  cpu time     23.2615: real time     23.4685
    ORTHCH:  cpu time      0.0949: real time      0.0956
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.6574: real time      1.6727
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     29.0688: real time     29.3325

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.6443907E-02  (-0.7530119E-02)
 number of electron     512.0000002 magnetization
 augmentation part       46.1000749 magnetization

 Broyden mixing:
  rms(total) = 0.45728E-01    rms(broyden)= 0.45724E-01
  rms(prec ) = 0.47852E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  3.9844  2.3709  2.2507  0.9729  0.9729  1.0995  0.9861  0.9861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9115.55291607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.94969578
  PAW double counting   =     58394.18488959   -58611.08075824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1666.62520090
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.33440322 eV

  energy without entropy =    -2750.33440322  energy(sigma->0) =    -2750.33440322


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




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


    POTLOK:  cpu time      0.4073: real time      0.4096
    SETDIJ:  cpu time      0.3638: real time      0.3663
    EDDIAG:  cpu time      3.4690: real time      3.5190
  RMM-DIIS:  cpu time     22.5399: real time     22.7771
    ORTHCH:  cpu time      0.0946: real time      0.0952
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.6474: real time      1.6631
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time     28.5323: real time     28.8407

 eigenvalue-minimisations  :  3078
 total energy-change (2. order) :-0.2070072E-02  (-0.1702151E-02)
 number of electron     512.0000002 magnetization
 augmentation part       46.1155720 magnetization

 Broyden mixing:
  rms(total) = 0.41988E-01    rms(broyden)= 0.41986E-01
  rms(prec ) = 0.48586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7841
  4.9965  2.4918  2.3911  1.0057  1.0057  1.1675  1.1675  0.9155  0.9155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9113.64067377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.89086831
  PAW double counting   =     58493.82096831   -58710.63896065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1668.55856210
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.33647329 eV

  energy without entropy =    -2750.33647329  energy(sigma->0) =    -2750.33647329


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




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


    POTLOK:  cpu time      0.4120: real time      0.4141
    SETDIJ:  cpu time      0.3613: real time      0.3637
    EDDIAG:  cpu time      3.2603: real time      3.2891
  RMM-DIIS:  cpu time     22.2289: real time     22.4600
    ORTHCH:  cpu time      0.0924: real time      0.0930
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.7019: real time      1.7180
    MIXING:  cpu time      0.0078: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     28.0679: real time     28.3489

 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.1342293E-02  (-0.4039142E-03)
 number of electron     512.0000002 magnetization
 augmentation part       46.1047755 magnetization

 Broyden mixing:
  rms(total) = 0.20619E-01    rms(broyden)= 0.20619E-01
  rms(prec ) = 0.25884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6536
  3.5674  2.7689  2.0937  2.0937  0.9884  0.9884  0.9546  1.0257  1.0274  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9116.08096548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.17497732
  PAW double counting   =     58594.88511796   -58811.65461356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1666.44953385
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.33513100 eV

  energy without entropy =    -2750.33513100  energy(sigma->0) =    -2750.33513100


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




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


    POTLOK:  cpu time      0.4126: real time      0.4224
    SETDIJ:  cpu time      0.3674: real time      0.3699
    EDDIAG:  cpu time      3.3106: real time      3.3401
  RMM-DIIS:  cpu time     22.0267: real time     22.2399
    ORTHCH:  cpu time      0.0917: real time      0.0923
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      1.6766: real time      1.6937
    MIXING:  cpu time      0.0079: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     27.8966: real time     28.1694

 eigenvalue-minimisations  :  2989
 total energy-change (2. order) : 0.4430918E-03  (-0.4879831E-03)
 number of electron     512.0000002 magnetization
 augmentation part       46.0877418 magnetization

 Broyden mixing:
  rms(total) = 0.12838E-01    rms(broyden)= 0.12834E-01
  rms(prec ) = 0.13185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4962
  3.1504  2.7526  2.2235  1.9219  0.9897  0.9897  1.0757  0.9502  0.9984  0.9984
  0.4081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9118.48376448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.28801458
  PAW double counting   =     58573.88220565   -58790.68956650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1664.12146377
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.33468791 eV

  energy without entropy =    -2750.33468791  energy(sigma->0) =    -2750.33468791


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




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


    POTLOK:  cpu time      0.4067: real time      0.4091
    SETDIJ:  cpu time      0.3641: real time      0.3670
    EDDIAG:  cpu time      3.5945: real time      3.6416
  RMM-DIIS:  cpu time     20.2367: real time     20.4405
    ORTHCH:  cpu time      0.0928: real time      0.0934
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     24.6974: real time     24.9544

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.4531018E-04  (-0.8529709E-04)
 number of electron     512.0000002 magnetization
 augmentation part       46.0877418 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24596.82224917
  -Hartree energ DENC   =     -9118.37789194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.18501506
  PAW double counting   =     58568.54363533   -58785.35050914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1664.12486914
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2750.33473322 eV

  energy without entropy =    -2750.33473322  energy(sigma->0) =    -2750.33473322


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -38.7664       2 -39.6945       3 -40.5543       4 -39.3530       5 -39.7601
       6 -39.3536       7 -40.2675       8 -40.0275       9 -40.7004      10 -40.3108
      11 -39.9622      12 -39.9845      13 -39.8625      14 -39.2658      15 -40.9366
      16 -40.0645      17 -39.2540      18 -40.1364      19 -40.2364      20 -38.9202
      21 -40.3691      22 -40.2497      23 -39.6072      24 -40.2452      25 -40.5359
      26 -40.0749      27 -39.0977      28 -40.0748      29 -39.4296      30 -39.8244
      31 -40.1291      32 -40.3484      33 -74.0865      34 -74.0713      35 -73.6182
      36 -74.7752      37 -73.6553      38 -73.2483      39 -74.3233      40 -72.7002
      41 -73.9325      42 -73.8958      43 -74.2127      44 -75.1443      45 -73.9562
      46 -73.4335      47 -73.9712      48 -75.0641      49 -75.1649      50 -74.5227
      51 -73.8342      52 -73.2289      53 -74.1489      54 -74.1713      55 -74.0864
      56 -73.5186      57 -72.9586      58 -73.4073      59 -73.5756      60 -74.7429
      61 -74.7141      62 -73.1298      63 -73.8449      64 -73.8725      65 -74.2306
      66 -74.3583      67 -73.7092      68 -73.2802      69 -73.8667      70 -74.0012
      71 -74.1958      72 -73.3503      73 -74.0110      74 -74.0121      75 -73.6598
      76 -74.1232      77 -74.1525      78 -73.2907      79 -74.2211      80 -73.9270
      81 -73.5927      82 -74.1729      83 -74.1005      84 -73.5147      85 -73.7262
      86 -74.5966      87 -73.4806      88 -73.9511      89 -74.2290      90 -73.9385
      91 -74.8428      92 -74.9499      93 -73.1981      94 -74.4218      95 -74.7866
      96 -74.0843



 E-fermi :   4.2162     XC(G=0): -12.0358     alpha+bet :-12.5908

 Fermi energy:         4.2161637773

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.3446      2.00000
      2     -16.1544      2.00000
      3     -16.0106      2.00000
      4     -15.9032      2.00000
      5     -15.7848      2.00000
      6     -15.7203      2.00000
      7     -15.7007      2.00000
      8     -15.5690      2.00000
      9     -15.5219      2.00000
     10     -15.3961      2.00000
     11     -15.3609      2.00000
     12     -15.3004      2.00000
     13     -15.2485      2.00000
     14     -15.1796      2.00000
     15     -15.1302      2.00000
     16     -15.1001      2.00000
     17     -15.0308      2.00000
     18     -14.9756      2.00000
     19     -14.9262      2.00000
     20     -14.8796      2.00000
     21     -14.8275      2.00000
     22     -14.7996      2.00000
     23     -14.7437      2.00000
     24     -14.7181      2.00000
     25     -14.7077      2.00000
     26     -14.6550      2.00000
     27     -14.6222      2.00000
     28     -14.6100      2.00000
     29     -14.5766      2.00000
     30     -14.5545      2.00000
     31     -14.5396      2.00000
     32     -14.5125      2.00000
     33     -14.5004      2.00000
     34     -14.4677      2.00000
     35     -14.4303      2.00000
     36     -14.4129      2.00000
     37     -14.3844      2.00000
     38     -14.3382      2.00000
     39     -14.3217      2.00000
     40     -14.2880      2.00000
     41     -14.2530      2.00000
     42     -14.2406      2.00000
     43     -14.2282      2.00000
     44     -14.2130      2.00000
     45     -14.1479      2.00000
     46     -14.1079      2.00000
     47     -14.0758      2.00000
     48     -14.0458      2.00000
     49     -14.0123      2.00000
     50     -13.9917      2.00000
     51     -13.9793      2.00000
     52     -13.9447      2.00000
     53     -13.8851      2.00000
     54     -13.8262      2.00000
     55     -13.7892      2.00000
     56     -13.7283      2.00000
     57     -13.6279      2.00000
     58     -13.5814      2.00000
     59     -13.5252      2.00000
     60     -13.4876      2.00000
     61     -13.3708      2.00000
     62     -13.2857      2.00000
     63     -13.1784      2.00000
     64     -13.0363      2.00000
     65      -2.6536      2.00000
     66      -2.5754      2.00000
     67      -2.5514      2.00000
     68      -2.4577      2.00000
     69      -2.3739      2.00000
     70      -2.2344      2.00000
     71      -2.2020      2.00000
     72      -2.1349      2.00000
     73      -2.1110      2.00000
     74      -2.0938      2.00000
     75      -2.0050      2.00000
     76      -1.9592      2.00000
     77      -1.9258      2.00000
     78      -1.9217      2.00000
     79      -1.8819      2.00000
     80      -1.8536      2.00000
     81      -1.8065      2.00000
     82      -1.7971      2.00000
     83      -1.7654      2.00000
     84      -1.7020      2.00000
     85      -1.6770      2.00000
     86      -1.6510      2.00000
     87      -1.6253      2.00000
     88      -1.5938      2.00000
     89      -1.5294      2.00000
     90      -1.5119      2.00000
     91      -1.4761      2.00000
     92      -1.4532      2.00000
     93      -1.4283      2.00000
     94      -1.3975      2.00000
     95      -1.3411      2.00000
     96      -1.3186      2.00000
     97      -1.2928      2.00000
     98      -1.2783      2.00000
     99      -1.2604      2.00000
    100      -1.2350      2.00000
    101      -1.2015      2.00000
    102      -1.1516      2.00000
    103      -1.1406      2.00000
    104      -1.1153      2.00000
    105      -1.0810      2.00000
    106      -1.0417      2.00000
    107      -1.0251      2.00000
    108      -0.9904      2.00000
    109      -0.9762      2.00000
    110      -0.9623      2.00000
    111      -0.9345      2.00000
    112      -0.9104      2.00000
    113      -0.8742      2.00000
    114      -0.8470      2.00000
    115      -0.8060      2.00000
    116      -0.7799      2.00000
    117      -0.7569      2.00000
    118      -0.7325      2.00000
    119      -0.6889      2.00000
    120      -0.6656      2.00000
    121      -0.6612      2.00000
    122      -0.6171      2.00000
    123      -0.5806      2.00000
    124      -0.5687      2.00000
    125      -0.5372      2.00000
    126      -0.5025      2.00000
    127      -0.4840      2.00000
    128      -0.4658      2.00000
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    130      -0.3859      2.00000
    131      -0.3608      2.00000
    132      -0.3196      2.00000
    133      -0.3086      2.00000
    134      -0.2818      2.00000
    135      -0.2470      2.00000
    136      -0.1922      2.00000
    137      -0.1645      2.00000
    138      -0.1315      2.00000
    139      -0.1143      2.00000
    140      -0.0865      2.00000
    141      -0.0561      2.00000
    142       0.0066      2.00000
    143       0.0308      2.00000
    144       0.0481      2.00000
    145       0.0816      2.00000
    146       0.1054      2.00000
    147       0.1203      2.00000
    148       0.1380      2.00000
    149       0.1933      2.00000
    150       0.2426      2.00000
    151       0.2587      2.00000
    152       0.2895      2.00000
    153       0.3301      2.00000
    154       0.3587      2.00000
    155       0.3838      2.00000
    156       0.4105      2.00000
    157       0.4423      2.00000
    158       0.4700      2.00000
    159       0.4840      2.00000
    160       0.5336      2.00000
    161       0.5560      2.00000
    162       0.5955      2.00000
    163       0.6144      2.00000
    164       0.6612      2.00000
    165       0.6965      2.00000
    166       0.7170      2.00000
    167       0.7571      2.00000
    168       0.7824      2.00000
    169       0.8091      2.00000
    170       0.8434      2.00000
    171       0.8842      2.00000
    172       0.9070      2.00000
    173       0.9272      2.00000
    174       0.9546      2.00000
    175       0.9713      2.00000
    176       0.9919      2.00000
    177       1.0198      2.00000
    178       1.0310      2.00000
    179       1.0698      2.00000
    180       1.1114      2.00000
    181       1.1461      2.00000
    182       1.1559      2.00000
    183       1.2030      2.00000
    184       1.2230      2.00000
    185       1.2381      2.00000
    186       1.2840      2.00000
    187       1.3168      2.00000
    188       1.3301      2.00000
    189       1.3509      2.00000
    190       1.3913      2.00000
    191       1.4213      2.00000
    192       1.4483      2.00000
    193       1.4766      2.00000
    194       1.4873      2.00000
    195       1.5299      2.00000
    196       1.5583      2.00000
    197       1.5752      2.00000
    198       1.5859      2.00000
    199       1.6440      2.00000
    200       1.6745      2.00000
    201       1.6960      2.00000
    202       1.7233      2.00000
    203       1.7544      2.00000
    204       1.7821      2.00000
    205       1.8267      2.00000
    206       1.8400      2.00000
    207       1.8462      2.00000
    208       1.8959      2.00000
    209       1.9123      2.00000
    210       1.9376      2.00000
    211       1.9535      2.00000
    212       1.9943      2.00000
    213       2.0231      2.00000
    214       2.0518      2.00000
    215       2.0926      2.00000
    216       2.1024      2.00000
    217       2.1232      2.00000
    218       2.1474      2.00000
    219       2.1845      2.00000
    220       2.2232      2.00000
    221       2.2398      2.00000
    222       2.2664      2.00000
    223       2.2924      2.00000
    224       2.3305      2.00000
    225       2.3488      2.00000
    226       2.3547      2.00000
    227       2.4020      2.00000
    228       2.4399      2.00000
    229       2.4532      2.00000
    230       2.4725      2.00000
    231       2.4978      2.00000
    232       2.5394      2.00000
    233       2.5744      2.00000
    234       2.5967      2.00000
    235       2.6201      2.00000
    236       2.6413      2.00000
    237       2.6815      2.00000
    238       2.7267      2.00000
    239       2.7768      2.00000
    240       2.8165      2.00000
    241       2.8410      2.00000
    242       2.8815      2.00000
    243       2.9089      2.00000
    244       2.9691      2.00000
    245       3.0164      2.00000
    246       3.0741      2.00000
    247       3.0986      2.00000
    248       3.1583      2.00000
    249       3.2318      2.00000
    250       3.2899      2.00000
    251       3.4100      2.00000
    252       3.4602      2.00000
    253       3.4772      2.00000
    254       3.5524      2.00000
    255       3.5957      2.00000
    256       3.9758      2.00000
    257       7.3329      0.00000
    258       7.5504      0.00000
    259       7.6234      0.00000
    260       7.7010      0.00000
    261       7.7978      0.00000
    262       7.8576      0.00000
    263       7.9715      0.00000
    264       7.9819      0.00000
    265       8.0359      0.00000
    266       8.0952      0.00000
    267       8.1875      0.00000
    268       8.2589      0.00000
    269       8.3130      0.00000
    270       8.3583      0.00000
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    272       8.4310      0.00000
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    274       8.6127      0.00000
    275       8.6454      0.00000
    276       8.6899      0.00000
    277       8.7342      0.00000
    278       8.8004      0.00000
    279       8.8153      0.00000
    280       8.8807      0.00000
    281       8.8828      0.00000
    282       8.9244      0.00000
    283       8.9652      0.00000
    284       8.9834      0.00000
    285       9.0389      0.00000
    286       9.0597      0.00000
    287       9.1142      0.00000
    288       9.1396      0.00000
    289       9.1616      0.00000
    290       9.2074      0.00000
    291       9.2374      0.00000
    292       9.3140      0.00000
    293       9.3479      0.00000
    294       9.3780      0.00000
    295       9.4179      0.00000
    296       9.4574      0.00000
    297       9.4821      0.00000
    298       9.5587      0.00000
    299       9.6045      0.00000
    300       9.6692      0.00000
    301       9.6780      0.00000
    302       9.7215      0.00000
    303       9.7947      0.00000
    304       9.8466      0.00000
    305       9.8729      0.00000
    306       9.9409      0.00000
    307       9.9983      0.00000
    308      10.0674      0.00000

 k-point     2 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.3429      2.00000
      2     -16.1723      2.00000
      3     -15.9871      2.00000
      4     -15.9043      2.00000
      5     -15.7853      2.00000
      6     -15.7471      2.00000
      7     -15.6565      2.00000
      8     -15.5657      2.00000
      9     -15.5401      2.00000
     10     -15.3887      2.00000
     11     -15.3660      2.00000
     12     -15.3195      2.00000
     13     -15.2463      2.00000
     14     -15.1923      2.00000
     15     -15.1623      2.00000
     16     -15.0547      2.00000
     17     -15.0261      2.00000
     18     -14.9658      2.00000
     19     -14.9143      2.00000
     20     -14.8994      2.00000
     21     -14.8408      2.00000
     22     -14.7768      2.00000
     23     -14.7593      2.00000
     24     -14.7121      2.00000
     25     -14.7044      2.00000
     26     -14.6610      2.00000
     27     -14.6259      2.00000
     28     -14.6026      2.00000
     29     -14.5767      2.00000
     30     -14.5567      2.00000
     31     -14.5420      2.00000
     32     -14.4998      2.00000
     33     -14.4833      2.00000
     34     -14.4723      2.00000
     35     -14.4347      2.00000
     36     -14.4088      2.00000
     37     -14.3917      2.00000
     38     -14.3613      2.00000
     39     -14.3194      2.00000
     40     -14.2804      2.00000
     41     -14.2627      2.00000
     42     -14.2446      2.00000
     43     -14.2227      2.00000
     44     -14.2116      2.00000
     45     -14.1346      2.00000
     46     -14.1160      2.00000
     47     -14.0794      2.00000
     48     -14.0516      2.00000
     49     -14.0088      2.00000
     50     -13.9936      2.00000
     51     -13.9716      2.00000
     52     -13.9433      2.00000
     53     -13.8835      2.00000
     54     -13.8279      2.00000
     55     -13.7918      2.00000
     56     -13.7250      2.00000
     57     -13.6276      2.00000
     58     -13.5875      2.00000
     59     -13.5220      2.00000
     60     -13.4861      2.00000
     61     -13.3713      2.00000
     62     -13.2849      2.00000
     63     -13.1785      2.00000
     64     -13.0368      2.00000
     65      -2.6356      2.00000
     66      -2.5586      2.00000
     67      -2.5122      2.00000
     68      -2.4690      2.00000
     69      -2.3812      2.00000
     70      -2.2914      2.00000
     71      -2.2359      2.00000
     72      -2.1821      2.00000
     73      -2.1580      2.00000
     74      -2.0803      2.00000
     75      -2.0561      2.00000
     76      -1.9479      2.00000
     77      -1.9189      2.00000
     78      -1.8871      2.00000
     79      -1.8666      2.00000
     80      -1.8247      2.00000
     81      -1.7740      2.00000
     82      -1.7437      2.00000
     83      -1.7343      2.00000
     84      -1.6752      2.00000
     85      -1.6508      2.00000
     86      -1.6228      2.00000
     87      -1.5958      2.00000
     88      -1.5913      2.00000
     89      -1.5626      2.00000
     90      -1.5100      2.00000
     91      -1.4974      2.00000
     92      -1.4582      2.00000
     93      -1.4343      2.00000
     94      -1.4081      2.00000
     95      -1.3906      2.00000
     96      -1.3235      2.00000
     97      -1.3157      2.00000
     98      -1.2995      2.00000
     99      -1.2566      2.00000
    100      -1.2332      2.00000
    101      -1.1846      2.00000
    102      -1.1487      2.00000
    103      -1.1261      2.00000
    104      -1.1156      2.00000
    105      -1.1034      2.00000
    106      -1.0651      2.00000
    107      -1.0224      2.00000
    108      -1.0017      2.00000
    109      -0.9755      2.00000
    110      -0.9458      2.00000
    111      -0.9278      2.00000
    112      -0.9061      2.00000
    113      -0.8749      2.00000
    114      -0.8471      2.00000
    115      -0.8159      2.00000
    116      -0.7760      2.00000
    117      -0.7694      2.00000
    118      -0.7283      2.00000
    119      -0.7040      2.00000
    120      -0.6735      2.00000
    121      -0.6555      2.00000
    122      -0.6180      2.00000
    123      -0.5920      2.00000
    124      -0.5639      2.00000
    125      -0.5544      2.00000
    126      -0.4942      2.00000
    127      -0.4672      2.00000
    128      -0.4432      2.00000
    129      -0.4171      2.00000
    130      -0.3841      2.00000
    131      -0.3557      2.00000
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    134      -0.2686      2.00000
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    139      -0.1242      2.00000
    140      -0.0825      2.00000
    141      -0.0579      2.00000
    142      -0.0266      2.00000
    143       0.0251      2.00000
    144       0.0514      2.00000
    145       0.0841      2.00000
    146       0.1255      2.00000
    147       0.1463      2.00000
    148       0.1811      2.00000
    149       0.2058      2.00000
    150       0.2410      2.00000
    151       0.2685      2.00000
    152       0.3113      2.00000
    153       0.3266      2.00000
    154       0.3411      2.00000
    155       0.3956      2.00000
    156       0.4078      2.00000
    157       0.4257      2.00000
    158       0.4827      2.00000
    159       0.5017      2.00000
    160       0.5353      2.00000
    161       0.5697      2.00000
    162       0.5846      2.00000
    163       0.6342      2.00000
    164       0.6565      2.00000
    165       0.6817      2.00000
    166       0.6943      2.00000
    167       0.7237      2.00000
    168       0.7865      2.00000
    169       0.8156      2.00000
    170       0.8300      2.00000
    171       0.8752      2.00000
    172       0.8880      2.00000
    173       0.9227      2.00000
    174       0.9388      2.00000
    175       0.9734      2.00000
    176       0.9925      2.00000
    177       1.0465      2.00000
    178       1.0669      2.00000
    179       1.1015      2.00000
    180       1.1135      2.00000
    181       1.1468      2.00000
    182       1.1704      2.00000
    183       1.2042      2.00000
    184       1.2140      2.00000
    185       1.2534      2.00000
    186       1.2619      2.00000
    187       1.2999      2.00000
    188       1.3274      2.00000
    189       1.3449      2.00000
    190       1.3915      2.00000
    191       1.4160      2.00000
    192       1.4426      2.00000
    193       1.4558      2.00000
    194       1.4855      2.00000
    195       1.5280      2.00000
    196       1.5413      2.00000
    197       1.5877      2.00000
    198       1.6109      2.00000
    199       1.6490      2.00000
    200       1.6730      2.00000
    201       1.6804      2.00000
    202       1.7061      2.00000
    203       1.7630      2.00000
    204       1.7868      2.00000
    205       1.7950      2.00000
    206       1.8317      2.00000
    207       1.8527      2.00000
    208       1.8972      2.00000
    209       1.9130      2.00000
    210       1.9379      2.00000
    211       1.9817      2.00000
    212       1.9959      2.00000
    213       2.0266      2.00000
    214       2.0650      2.00000
    215       2.0863      2.00000
    216       2.0921      2.00000
    217       2.1153      2.00000
    218       2.1557      2.00000
    219       2.1813      2.00000
    220       2.2127      2.00000
    221       2.2323      2.00000
    222       2.2719      2.00000
    223       2.2965      2.00000
    224       2.3115      2.00000
    225       2.3649      2.00000
    226       2.3801      2.00000
    227       2.4162      2.00000
    228       2.4348      2.00000
    229       2.4657      2.00000
    230       2.4741      2.00000
    231       2.5068      2.00000
    232       2.5398      2.00000
    233       2.5583      2.00000
    234       2.5893      2.00000
    235       2.6376      2.00000
    236       2.6505      2.00000
    237       2.6978      2.00000
    238       2.7235      2.00000
    239       2.7684      2.00000
    240       2.7981      2.00000
    241       2.8291      2.00000
    242       2.8656      2.00000
    243       2.9136      2.00000
    244       2.9656      2.00000
    245       3.0148      2.00000
    246       3.0586      2.00000
    247       3.1054      2.00000
    248       3.1550      2.00000
    249       3.2151      2.00000
    250       3.3093      2.00000
    251       3.4036      2.00000
    252       3.4558      2.00000
    253       3.5013      2.00000
    254       3.5523      2.00000
    255       3.5968      2.00000
    256       3.9753      2.00000
    257       7.3327      0.00000
    258       7.5461      0.00000
    259       7.6414      0.00000
    260       7.6945      0.00000
    261       7.7678      0.00000
    262       7.8677      0.00000
    263       7.9259      0.00000
    264       7.9898      0.00000
    265       8.0672      0.00000
    266       8.1405      0.00000
    267       8.1984      0.00000
    268       8.2680      0.00000
    269       8.3082      0.00000
    270       8.3692      0.00000
    271       8.4075      0.00000
    272       8.4630      0.00000
    273       8.5106      0.00000
    274       8.5687      0.00000
    275       8.6372      0.00000
    276       8.6684      0.00000
    277       8.7135      0.00000
    278       8.7846      0.00000
    279       8.8127      0.00000
    280       8.8569      0.00000
    281       8.8841      0.00000
    282       8.9129      0.00000
    283       8.9477      0.00000
    284       8.9980      0.00000
    285       9.0576      0.00000
    286       9.0899      0.00000
    287       9.1204      0.00000
    288       9.1512      0.00000
    289       9.1746      0.00000
    290       9.2067      0.00000
    291       9.2364      0.00000
    292       9.2852      0.00000
    293       9.3246      0.00000
    294       9.3362      0.00000
    295       9.4551      0.00000
    296       9.4702      0.00000
    297       9.5137      0.00000
    298       9.5490      0.00000
    299       9.6216      0.00000
    300       9.6569      0.00000
    301       9.7003      0.00000
    302       9.7149      0.00000
    303       9.7776      0.00000
    304       9.8447      0.00000
    305       9.8988      0.00000
    306       9.9559      0.00000
    307      10.0406      0.00000
    308      10.1697      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.3270      2.00000
      2     -16.1694      2.00000
      3     -15.9968      2.00000
      4     -15.9442      2.00000
      5     -15.7883      2.00000
      6     -15.7306      2.00000
      7     -15.6506      2.00000
      8     -15.5534      2.00000
      9     -15.5322      2.00000
     10     -15.4305      2.00000
     11     -15.3741      2.00000
     12     -15.2766      2.00000
     13     -15.2417      2.00000
     14     -15.1959      2.00000
     15     -15.1539      2.00000
     16     -15.0638      2.00000
     17     -15.0107      2.00000
     18     -14.9837      2.00000
     19     -14.9498      2.00000
     20     -14.8657      2.00000
     21     -14.8250      2.00000
     22     -14.7801      2.00000
     23     -14.7602      2.00000
     24     -14.7122      2.00000
     25     -14.6705      2.00000
     26     -14.6596      2.00000
     27     -14.6398      2.00000
     28     -14.6160      2.00000
     29     -14.5894      2.00000
     30     -14.5547      2.00000
     31     -14.5284      2.00000
     32     -14.5185      2.00000
     33     -14.4958      2.00000
     34     -14.4830      2.00000
     35     -14.4365      2.00000
     36     -14.4074      2.00000
     37     -14.3796      2.00000
     38     -14.3477      2.00000
     39     -14.3227      2.00000
     40     -14.2838      2.00000
     41     -14.2649      2.00000
     42     -14.2389      2.00000
     43     -14.2254      2.00000
     44     -14.2075      2.00000
     45     -14.1352      2.00000
     46     -14.1244      2.00000
     47     -14.0751      2.00000
     48     -14.0462      2.00000
     49     -14.0180      2.00000
     50     -13.9810      2.00000
     51     -13.9703      2.00000
     52     -13.9515      2.00000
     53     -13.8883      2.00000
     54     -13.8280      2.00000
     55     -13.7780      2.00000
     56     -13.7260      2.00000
     57     -13.6328      2.00000
     58     -13.5887      2.00000
     59     -13.5264      2.00000
     60     -13.4824      2.00000
     61     -13.3716      2.00000
     62     -13.2855      2.00000
     63     -13.1784      2.00000
     64     -13.0366      2.00000
     65      -2.6395      2.00000
     66      -2.5378      2.00000
     67      -2.5193      2.00000
     68      -2.4273      2.00000
     69      -2.3975      2.00000
     70      -2.2883      2.00000
     71      -2.2379      2.00000
     72      -2.1748      2.00000
     73      -2.1302      2.00000
     74      -2.0738      2.00000
     75      -2.0339      2.00000
     76      -2.0065      2.00000
     77      -1.9706      2.00000
     78      -1.8881      2.00000
     79      -1.8739      2.00000
     80      -1.8378      2.00000
     81      -1.8024      2.00000
     82      -1.7448      2.00000
     83      -1.7276      2.00000
     84      -1.6917      2.00000
     85      -1.6695      2.00000
     86      -1.6394      2.00000
     87      -1.6215      2.00000
     88      -1.5787      2.00000
     89      -1.5493      2.00000
     90      -1.5235      2.00000
     91      -1.5043      2.00000
     92      -1.4624      2.00000
     93      -1.4250      2.00000
     94      -1.3892      2.00000
     95      -1.3565      2.00000
     96      -1.3345      2.00000
     97      -1.3001      2.00000
     98      -1.2741      2.00000
     99      -1.2480      2.00000
    100      -1.2136      2.00000
    101      -1.1805      2.00000
    102      -1.1456      2.00000
    103      -1.1232      2.00000
    104      -1.1051      2.00000
    105      -1.0838      2.00000
    106      -1.0640      2.00000
    107      -1.0393      2.00000
    108      -1.0200      2.00000
    109      -0.9916      2.00000
    110      -0.9403      2.00000
    111      -0.9159      2.00000
    112      -0.8990      2.00000
    113      -0.8768      2.00000
    114      -0.8536      2.00000
    115      -0.8201      2.00000
    116      -0.7963      2.00000
    117      -0.7767      2.00000
    118      -0.7284      2.00000
    119      -0.7180      2.00000
    120      -0.6713      2.00000
    121      -0.6268      2.00000
    122      -0.6131      2.00000
    123      -0.6004      2.00000
    124      -0.5580      2.00000
    125      -0.5272      2.00000
    126      -0.4965      2.00000
    127      -0.4864      2.00000
    128      -0.4522      2.00000
    129      -0.4159      2.00000
    130      -0.3909      2.00000
    131      -0.3498      2.00000
    132      -0.3238      2.00000
    133      -0.2988      2.00000
    134      -0.2581      2.00000
    135      -0.2304      2.00000
    136      -0.1968      2.00000
    137      -0.1663      2.00000
    138      -0.1349      2.00000
    139      -0.1023      2.00000
    140      -0.0690      2.00000
    141      -0.0607      2.00000
    142      -0.0260      2.00000
    143      -0.0006      2.00000
    144       0.0285      2.00000
    145       0.0549      2.00000
    146       0.1135      2.00000
    147       0.1382      2.00000
    148       0.1574      2.00000
    149       0.2156      2.00000
    150       0.2322      2.00000
    151       0.2641      2.00000
    152       0.2937      2.00000
    153       0.3449      2.00000
    154       0.3714      2.00000
    155       0.3864      2.00000
    156       0.4126      2.00000
    157       0.4492      2.00000
    158       0.4809      2.00000
    159       0.5267      2.00000
    160       0.5405      2.00000
    161       0.5795      2.00000
    162       0.5884      2.00000
    163       0.6148      2.00000
    164       0.6590      2.00000
    165       0.6900      2.00000
    166       0.7333      2.00000
    167       0.7463      2.00000
    168       0.7743      2.00000
    169       0.8045      2.00000
    170       0.8133      2.00000
    171       0.8661      2.00000
    172       0.8895      2.00000
    173       0.9237      2.00000
    174       0.9603      2.00000
    175       0.9885      2.00000
    176       1.0133      2.00000
    177       1.0274      2.00000
    178       1.0736      2.00000
    179       1.1012      2.00000
    180       1.1165      2.00000
    181       1.1347      2.00000
    182       1.1547      2.00000
    183       1.1878      2.00000
    184       1.2235      2.00000
    185       1.2508      2.00000
    186       1.2723      2.00000
    187       1.2966      2.00000
    188       1.3271      2.00000
    189       1.3538      2.00000
    190       1.3895      2.00000
    191       1.3938      2.00000
    192       1.4160      2.00000
    193       1.4489      2.00000
    194       1.4647      2.00000
    195       1.5179      2.00000
    196       1.5603      2.00000
    197       1.5767      2.00000
    198       1.6040      2.00000
    199       1.6384      2.00000
    200       1.6587      2.00000
    201       1.6818      2.00000
    202       1.7106      2.00000
    203       1.7356      2.00000
    204       1.7694      2.00000
    205       1.8108      2.00000
    206       1.8285      2.00000
    207       1.8450      2.00000
    208       1.9021      2.00000
    209       1.9115      2.00000
    210       1.9369      2.00000
    211       1.9818      2.00000
    212       1.9954      2.00000
    213       2.0268      2.00000
    214       2.0367      2.00000
    215       2.0704      2.00000
    216       2.1097      2.00000
    217       2.1320      2.00000
    218       2.1513      2.00000
    219       2.1968      2.00000
    220       2.2233      2.00000
    221       2.2507      2.00000
    222       2.2817      2.00000
    223       2.3078      2.00000
    224       2.3326      2.00000
    225       2.3788      2.00000
    226       2.3891      2.00000
    227       2.4147      2.00000
    228       2.4500      2.00000
    229       2.4698      2.00000
    230       2.4841      2.00000
    231       2.5047      2.00000
    232       2.5354      2.00000
    233       2.5667      2.00000
    234       2.5956      2.00000
    235       2.6176      2.00000
    236       2.6383      2.00000
    237       2.6624      2.00000
    238       2.7026      2.00000
    239       2.7482      2.00000
    240       2.7873      2.00000
    241       2.8288      2.00000
    242       2.8743      2.00000
    243       2.9305      2.00000
    244       2.9786      2.00000
    245       2.9978      2.00000
    246       3.0663      2.00000
    247       3.0909      2.00000
    248       3.1641      2.00000
    249       3.2393      2.00000
    250       3.3134      2.00000
    251       3.3745      2.00000
    252       3.4616      2.00000
    253       3.5190      2.00000
    254       3.5415      2.00000
    255       3.6017      2.00000
    256       3.9703      2.00000
    257       7.3210      0.00000
    258       7.5741      0.00000
    259       7.6257      0.00000
    260       7.6938      0.00000
    261       7.7646      0.00000
    262       7.9099      0.00000
    263       7.9275      0.00000
    264       7.9721      0.00000
    265       8.0472      0.00000
    266       8.1472      0.00000
    267       8.2104      0.00000
    268       8.2465      0.00000
    269       8.2860      0.00000
    270       8.3662      0.00000
    271       8.4060      0.00000
    272       8.4780      0.00000
    273       8.5171      0.00000
    274       8.5636      0.00000
    275       8.6592      0.00000
    276       8.6688      0.00000
    277       8.6964      0.00000
    278       8.7505      0.00000
    279       8.8432      0.00000
    280       8.8748      0.00000
    281       8.9026      0.00000
    282       8.9280      0.00000
    283       8.9604      0.00000
    284       9.0030      0.00000
    285       9.0304      0.00000
    286       9.0557      0.00000
    287       9.1162      0.00000
    288       9.1389      0.00000
    289       9.1856      0.00000
    290       9.2068      0.00000
    291       9.2422      0.00000
    292       9.2852      0.00000
    293       9.3005      0.00000
    294       9.3633      0.00000
    295       9.4124      0.00000
    296       9.4339      0.00000
    297       9.4959      0.00000
    298       9.5624      0.00000
    299       9.6063      0.00000
    300       9.6429      0.00000
    301       9.6728      0.00000
    302       9.7214      0.00000
    303       9.7670      0.00000
    304       9.8557      0.00000
    305       9.8835      0.00000
    306       9.9360      0.00000
    307       9.9922      0.00000
    308      10.1349      0.00000

 k-point     4 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.3304      2.00000
      2     -16.1551      2.00000
      3     -16.0109      2.00000
      4     -15.9450      2.00000
      5     -15.7480      2.00000
      6     -15.7359      2.00000
      7     -15.6939      2.00000
      8     -15.5796      2.00000
      9     -15.5183      2.00000
     10     -15.4159      2.00000
     11     -15.3626      2.00000
     12     -15.3013      2.00000
     13     -15.2381      2.00000
     14     -15.1590      2.00000
     15     -15.1424      2.00000
     16     -15.0783      2.00000
     17     -15.0149      2.00000
     18     -14.9785      2.00000
     19     -14.9156      2.00000
     20     -14.8771      2.00000
     21     -14.8431      2.00000
     22     -14.7975      2.00000
     23     -14.7637      2.00000
     24     -14.7284      2.00000
     25     -14.6925      2.00000
     26     -14.6741      2.00000
     27     -14.6339      2.00000
     28     -14.6152      2.00000
     29     -14.5744      2.00000
     30     -14.5542      2.00000
     31     -14.5334      2.00000
     32     -14.5141      2.00000
     33     -14.4842      2.00000
     34     -14.4554      2.00000
     35     -14.4237      2.00000
     36     -14.4017      2.00000
     37     -14.3795      2.00000
     38     -14.3444      2.00000
     39     -14.3353      2.00000
     40     -14.2998      2.00000
     41     -14.2681      2.00000
     42     -14.2469      2.00000
     43     -14.2186      2.00000
     44     -14.1995      2.00000
     45     -14.1465      2.00000
     46     -14.1069      2.00000
     47     -14.0816      2.00000
     48     -14.0547      2.00000
     49     -14.0043      2.00000
     50     -13.9896      2.00000
     51     -13.9787      2.00000
     52     -13.9413      2.00000
     53     -13.8948      2.00000
     54     -13.8243      2.00000
     55     -13.7772      2.00000
     56     -13.7245      2.00000
     57     -13.6321      2.00000
     58     -13.5913      2.00000
     59     -13.5236      2.00000
     60     -13.4839      2.00000
     61     -13.3707      2.00000
     62     -13.2878      2.00000
     63     -13.1789      2.00000
     64     -13.0358      2.00000
     65      -2.6141      2.00000
     66      -2.5513      2.00000
     67      -2.5309      2.00000
     68      -2.4481      2.00000
     69      -2.3515      2.00000
     70      -2.2828      2.00000
     71      -2.2263      2.00000
     72      -2.2030      2.00000
     73      -2.1340      2.00000
     74      -2.0917      2.00000
     75      -2.0500      2.00000
     76      -2.0039      2.00000
     77      -1.9481      2.00000
     78      -1.9231      2.00000
     79      -1.8675      2.00000
     80      -1.8415      2.00000
     81      -1.8023      2.00000
     82      -1.7789      2.00000
     83      -1.7199      2.00000
     84      -1.6795      2.00000
     85      -1.6519      2.00000
     86      -1.6277      2.00000
     87      -1.6083      2.00000
     88      -1.5726      2.00000
     89      -1.5399      2.00000
     90      -1.5299      2.00000
     91      -1.4686      2.00000
     92      -1.4528      2.00000
     93      -1.4205      2.00000
     94      -1.3806      2.00000
     95      -1.3551      2.00000
     96      -1.3148      2.00000
     97      -1.2945      2.00000
     98      -1.2869      2.00000
     99      -1.2491      2.00000
    100      -1.2269      2.00000
    101      -1.2051      2.00000
    102      -1.1787      2.00000
    103      -1.1373      2.00000
    104      -1.1126      2.00000
    105      -1.0952      2.00000
    106      -1.0617      2.00000
    107      -1.0495      2.00000
    108      -1.0120      2.00000
    109      -0.9800      2.00000
    110      -0.9617      2.00000
    111      -0.9216      2.00000
    112      -0.9011      2.00000
    113      -0.8784      2.00000
    114      -0.8662      2.00000
    115      -0.8113      2.00000
    116      -0.7915      2.00000
    117      -0.7644      2.00000
    118      -0.7533      2.00000
    119      -0.7221      2.00000
    120      -0.6833      2.00000
    121      -0.6512      2.00000
    122      -0.6305      2.00000
    123      -0.6061      2.00000
    124      -0.5843      2.00000
    125      -0.5340      2.00000
    126      -0.4773      2.00000
    127      -0.4574      2.00000
    128      -0.4273      2.00000
    129      -0.3927      2.00000
    130      -0.3606      2.00000
    131      -0.3523      2.00000
    132      -0.3124      2.00000
    133      -0.3017      2.00000
    134      -0.2550      2.00000
    135      -0.2453      2.00000
    136      -0.2052      2.00000
    137      -0.1804      2.00000
    138      -0.1273      2.00000
    139      -0.0880      2.00000
    140      -0.0593      2.00000
    141      -0.0336      2.00000
    142      -0.0078      2.00000
    143       0.0210      2.00000
    144       0.0401      2.00000
    145       0.0982      2.00000
    146       0.1227      2.00000
    147       0.1622      2.00000
    148       0.1729      2.00000
    149       0.2078      2.00000
    150       0.2129      2.00000
    151       0.2547      2.00000
    152       0.2793      2.00000
    153       0.3097      2.00000
    154       0.3664      2.00000
    155       0.3702      2.00000
    156       0.4279      2.00000
    157       0.4647      2.00000
    158       0.4956      2.00000
    159       0.5322      2.00000
    160       0.5398      2.00000
    161       0.5560      2.00000
    162       0.5992      2.00000
    163       0.6264      2.00000
    164       0.6379      2.00000
    165       0.6735      2.00000
    166       0.6944      2.00000
    167       0.7367      2.00000
    168       0.7735      2.00000
    169       0.8104      2.00000
    170       0.8232      2.00000
    171       0.8520      2.00000
    172       0.8806      2.00000
    173       0.9122      2.00000
    174       0.9415      2.00000
    175       0.9803      2.00000
    176       1.0088      2.00000
    177       1.0298      2.00000
    178       1.0622      2.00000
    179       1.0703      2.00000
    180       1.1144      2.00000
    181       1.1444      2.00000
    182       1.1565      2.00000
    183       1.2010      2.00000
    184       1.2165      2.00000
    185       1.2722      2.00000
    186       1.2959      2.00000
    187       1.3111      2.00000
    188       1.3250      2.00000
    189       1.3730      2.00000
    190       1.3979      2.00000
    191       1.4289      2.00000
    192       1.4403      2.00000
    193       1.4683      2.00000
    194       1.4784      2.00000
    195       1.5094      2.00000
    196       1.5230      2.00000
    197       1.5815      2.00000
    198       1.5997      2.00000
    199       1.6247      2.00000
    200       1.6674      2.00000
    201       1.6800      2.00000
    202       1.7171      2.00000
    203       1.7294      2.00000
    204       1.7558      2.00000
    205       1.7953      2.00000
    206       1.8139      2.00000
    207       1.8496      2.00000
    208       1.8770      2.00000
    209       1.9125      2.00000
    210       1.9409      2.00000
    211       1.9695      2.00000
    212       1.9928      2.00000
    213       2.0232      2.00000
    214       2.0501      2.00000
    215       2.0843      2.00000
    216       2.1173      2.00000
    217       2.1445      2.00000
    218       2.1561      2.00000
    219       2.2018      2.00000
    220       2.2178      2.00000
    221       2.2534      2.00000
    222       2.2678      2.00000
    223       2.2893      2.00000
    224       2.3078      2.00000
    225       2.3518      2.00000
    226       2.3771      2.00000
    227       2.4116      2.00000
    228       2.4446      2.00000
    229       2.4725      2.00000
    230       2.4930      2.00000
    231       2.5094      2.00000
    232       2.5334      2.00000
    233       2.5589      2.00000
    234       2.5862      2.00000
    235       2.6373      2.00000
    236       2.6559      2.00000
    237       2.6846      2.00000
    238       2.7214      2.00000
    239       2.7556      2.00000
    240       2.8100      2.00000
    241       2.8136      2.00000
    242       2.8681      2.00000
    243       2.9286      2.00000
    244       2.9611      2.00000
    245       2.9964      2.00000
    246       3.0663      2.00000
    247       3.1186      2.00000
    248       3.1597      2.00000
    249       3.2210      2.00000
    250       3.2847      2.00000
    251       3.4000      2.00000
    252       3.4579      2.00000
    253       3.5110      2.00000
    254       3.5633      2.00000
    255       3.5976      2.00000
    256       3.9715      2.00000
    257       7.3226      0.00000
    258       7.5528      0.00000
    259       7.6285      0.00000
    260       7.7165      0.00000
    261       7.8104      0.00000
    262       7.8562      0.00000
    263       7.9296      0.00000
    264       8.0129      0.00000
    265       8.0476      0.00000
    266       8.1294      0.00000
    267       8.1873      0.00000
    268       8.2450      0.00000
    269       8.2773      0.00000
    270       8.3398      0.00000
    271       8.3961      0.00000
    272       8.4633      0.00000
    273       8.5234      0.00000
    274       8.5828      0.00000
    275       8.6575      0.00000
    276       8.7044      0.00000
    277       8.7481      0.00000
    278       8.7827      0.00000
    279       8.8062      0.00000
    280       8.8513      0.00000
    281       8.8877      0.00000
    282       8.9235      0.00000
    283       8.9835      0.00000
    284       9.0125      0.00000
    285       9.0425      0.00000
    286       9.0776      0.00000
    287       9.1200      0.00000
    288       9.1619      0.00000
    289       9.1691      0.00000
    290       9.1913      0.00000
    291       9.2159      0.00000
    292       9.2922      0.00000
    293       9.3104      0.00000
    294       9.3717      0.00000
    295       9.4264      0.00000
    296       9.4674      0.00000
    297       9.5022      0.00000
    298       9.5410      0.00000
    299       9.6278      0.00000
    300       9.6452      0.00000
    301       9.7019      0.00000
    302       9.7294      0.00000
    303       9.7889      0.00000
    304       9.8416      0.00000
    305       9.8925      0.00000
    306       9.9433      0.00000
    307      10.0224      0.00000
    308      10.1442      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
 -5.514   0.004   0.002  -0.011  -0.004  -6.891   0.005   0.003
  0.004  -5.508   0.003   0.003   0.004   0.005  -6.883   0.005
  0.002   0.003  -5.495  -0.001   0.005   0.003   0.005  -6.866
 -0.011   0.003  -0.001  -5.500   0.003  -0.014   0.004  -0.002
 -0.004   0.004   0.005   0.003  -5.505  -0.005   0.006   0.007
 -6.891   0.005   0.003  -0.014  -0.005  -8.592   0.006   0.004
  0.005  -6.883   0.005   0.004   0.006   0.006  -8.583   0.007
  0.003   0.005  -6.866  -0.002   0.007   0.004   0.007  -8.560
 -0.014   0.004  -0.002  -6.872   0.004  -0.019   0.006  -0.002
 -0.005   0.006   0.007   0.004  -6.878  -0.007   0.007   0.009
 -0.001   0.003  -0.002   0.001   0.000  -0.001   0.003  -0.003
 -0.001   0.004  -0.003   0.002  -0.000  -0.002   0.005  -0.004
 -0.048   0.058   0.020   0.007   0.017  -0.060   0.071   0.025
  0.007  -0.011   0.038  -0.037  -0.031   0.009  -0.014   0.048
 -0.029   0.007   0.064  -0.004  -0.100  -0.036   0.009   0.080
  0.070  -0.078  -0.027  -0.010  -0.021   0.088  -0.096  -0.033
 -0.010   0.011  -0.051   0.055   0.041  -0.012   0.014  -0.063
  0.036  -0.010  -0.090   0.005   0.141   0.045  -0.012  -0.111
 total augmentation occupancy for first ion, spin component:           1
 14.189  -0.305  -1.559   2.279   2.288  -9.293   0.231   1.042  -1.531  -1.533  -0.133   0.066  -0.055  -0.028   0.187   0.007
 -0.305  16.628  -5.188  -1.590   1.617   0.227 -11.011   3.536   1.118  -1.101  -0.293  -0.082  -0.494   0.115  -0.037   0.009
 -1.559  -5.188  10.256   2.732  -2.148   1.041   3.534  -6.690  -1.850   1.429   0.494  -0.096  -0.116  -0.278  -0.443  -0.007
  2.279  -1.590   2.732  11.710   0.461  -1.530   1.116  -1.851  -7.670  -0.326   0.021   0.180   0.004  -0.187   0.440  -0.003
  2.288   1.617  -2.148   0.461   6.799  -1.534  -1.099   1.426  -0.328  -4.349  -0.122   0.047  -0.025   0.493   0.634   0.009
 -9.293   0.227   1.041  -1.530  -1.534   6.123  -0.168  -0.701   1.037   1.035   0.069  -0.024   0.047   0.011  -0.119  -0.005
  0.231 -11.011   3.534   1.116  -1.099  -0.168   7.335  -2.420  -0.784   0.751   0.213   0.049   0.319  -0.074   0.014  -0.005
  1.042   3.536  -6.690  -1.851   1.426  -0.701  -2.420   4.387   1.259  -0.958  -0.326   0.052   0.068   0.182   0.283   0.005
 -1.531   1.118  -1.850  -7.670  -0.328   1.037  -0.784   1.259   5.050   0.231  -0.037  -0.105  -0.005   0.130  -0.297   0.002
 -1.533  -1.101   1.429  -0.326  -4.349   1.035   0.751  -0.958   0.231   2.796   0.074  -0.026   0.015  -0.321  -0.404  -0.005
 -0.133  -0.293   0.494   0.021  -0.122   0.069   0.213  -0.326  -0.037   0.074   0.736  -0.492  -0.098   0.084  -0.151   0.004
  0.066  -0.082  -0.096   0.180   0.047  -0.024   0.049   0.052  -0.105  -0.026  -0.492   0.764   0.094  -0.078   0.129  -0.009
 -0.055  -0.494  -0.116   0.004  -0.025   0.047   0.319   0.068  -0.005   0.015  -0.098   0.094   0.527  -0.041   0.002  -0.004
 -0.028   0.115  -0.278  -0.187   0.493   0.011  -0.074   0.182   0.130  -0.321   0.084  -0.078  -0.041   0.587   0.032   0.006
  0.187  -0.037  -0.443   0.440   0.634  -0.119   0.014   0.283  -0.297  -0.404  -0.151   0.129   0.002   0.032   0.523   0.000
  0.007   0.009  -0.007  -0.003   0.009  -0.005  -0.005   0.005   0.002  -0.005   0.004  -0.009  -0.004   0.006   0.000   0.001
 -0.004  -0.048   0.017   0.004  -0.009   0.002   0.031  -0.011  -0.002   0.004  -0.003   0.006   0.006  -0.007  -0.002  -0.000
 -0.006   0.001  -0.010   0.008   0.013   0.004  -0.001   0.007  -0.006  -0.009   0.002  -0.000  -0.000  -0.001   0.001  -0.000


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


    CHARGE:  cpu time      0.6524: real time      0.6580
    FORLOC:  cpu time      0.1073: real time      0.1080
    FORNL :  cpu time      3.7556: real time      3.7867
    STRESS:  cpu time     32.1151: real time     32.4855
    FORCOR:  cpu time      0.5653: real time      0.5684
    FORHAR:  cpu time      0.1330: real time      0.1337
    MIXING:  cpu time      0.0509: real time      0.0510
    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   -8161.85867 -8278.47945 -8156.67529    74.31088  -161.94994   344.60183
  Hartree  3064.24871  2828.07770  3227.37795    22.96482   -59.03306    30.12029
  E(xc)   -2632.86545 -2640.07933 -2618.60921    -3.70788     2.55607    -9.52289
  Local   -3057.19804 -2700.71691 -3241.47679   -97.74520   220.54124  -351.22832
  n-local -1271.67828 -1246.83532 -1321.10681    11.01400    -7.80452    35.30077
  augment   493.52008   489.54188   500.29925    -0.86058     0.23504    -2.79107
  Kinetic  9667.03680  9603.65506  9713.91416    -5.56687    -4.63568   -15.81643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      59.19414    13.15260    61.71225     0.40917   -10.09083    30.66417
  in kB      87.95956    19.54412    91.70134     0.60800   -14.99448    45.56544
  external pressure =       66.40 kB  Pullay stress =        0.00 kB


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

  length of vectors
    10.129786000 10.514477530 10.263143000     0.100083344  0.096421611  0.097436039


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.388E+02 -.167E+02 0.165E+02   -.372E+02 0.161E+02 -.166E+02   -.184E+01 -.152E+01 0.926E+00   -.456E-03 0.259E-02 -.210E-02
   -.147E+02 -.319E+01 -.172E+02   0.132E+02 0.300E+01 0.173E+02   0.239E+01 -.235E+01 -.508E+00   0.476E-03 0.305E-04 0.217E-02
   0.314E+02 -.791E+01 0.126E+02   -.304E+02 0.775E+01 -.126E+02   0.680E+00 0.130E+01 -.245E+01   0.562E-03 0.305E-02 0.248E-03
   0.106E+02 0.292E+02 -.209E+02   -.127E+02 -.261E+02 0.187E+02   0.807E+00 0.668E-01 0.333E+01   -.241E-02 -.978E-03 -.283E-02
   0.218E+02 -.825E+01 0.348E+02   -.229E+02 0.662E+01 -.323E+02   -.986E-01 0.916E+00 -.523E+00   -.155E-02 0.133E-02 -.225E-02
   0.702E+01 0.932E+01 0.263E+02   -.747E+01 -.977E+01 -.246E+02   -.355E+01 -.282E+01 -.706E+00   -.116E-02 -.281E-02 0.570E-03
   0.147E+02 0.338E+02 -.500E+01   -.147E+02 -.324E+02 0.481E+01   -.102E+01 -.244E+01 0.905E-02   -.151E-02 -.257E-02 -.506E-03
   -.170E+02 -.589E+01 -.853E+00   0.182E+02 0.433E+01 0.307E+01   0.161E+01 -.465E+00 0.190E+01   0.305E-02 -.261E-02 0.290E-02
   0.184E+02 -.816E+00 -.471E+02   -.178E+02 0.194E+01 0.457E+02   -.261E+01 -.883E+00 0.358E+01   -.377E-02 -.234E-02 0.257E-02
   0.312E+02 -.192E+02 0.542E+00   -.297E+02 0.178E+02 -.181E+01   -.240E+01 -.415E+00 0.997E+00   -.366E-02 -.337E-02 0.923E-04
   0.126E+02 -.755E+00 0.158E+02   -.130E+02 -.500E+00 -.171E+02   -.207E+01 -.269E+01 -.293E+01   0.438E-03 -.291E-02 -.319E-02
   -.148E+02 -.240E+02 0.576E+01   0.118E+02 0.245E+02 -.498E+01   -.130E+01 0.288E+01 0.166E+01   -.284E-02 -.151E-02 -.295E-02
   -.375E+02 0.945E+01 0.206E+01   0.378E+02 -.105E+02 -.245E+01   0.299E+01 0.123E+01 0.136E+01   0.113E-02 0.859E-03 -.248E-02
   -.384E+02 0.179E+02 -.631E+02   0.366E+02 -.165E+02 0.608E+02   0.256E+01 0.189E+01 0.337E+01   -.194E-02 0.204E-02 -.479E-03
   -.479E+01 -.417E+02 0.216E+02   0.591E+01 0.415E+02 -.198E+02   -.893E+00 0.335E+01 -.174E+01   0.115E-02 0.218E-04 -.110E-02
   -.134E+02 -.540E+00 0.177E+02   0.127E+02 0.151E+01 -.163E+02   -.114E+00 0.666E+00 0.822E+00   -.153E-03 0.254E-02 0.298E-02
   -.234E+02 0.370E+01 -.586E+02   0.232E+02 -.479E+01 0.573E+02   0.487E+01 0.687E+00 0.350E+01   -.184E-02 0.163E-02 0.444E-02
   0.209E+02 0.234E+02 -.578E+00   -.194E+02 -.215E+02 0.179E+00   -.144E+01 -.304E+00 -.306E+00   -.218E-02 0.371E-02 0.247E-03
   0.173E+02 0.110E+01 0.276E+02   -.151E+02 -.945E+00 -.262E+02   -.354E+00 -.349E+00 -.224E+01   0.191E-02 -.182E-02 0.485E-04
   0.137E+02 -.131E+02 0.202E+02   -.137E+02 0.120E+02 -.204E+02   -.129E+01 0.248E+01 0.750E+00   -.215E-02 0.186E-02 -.360E-02
   -.130E+02 -.732E+02 -.130E+02   0.124E+02 0.714E+02 0.133E+02   0.298E+01 0.491E+01 0.161E+01   -.220E-02 -.563E-03 -.434E-03
   -.743E+01 -.319E+01 -.315E+02   0.714E+01 0.373E+01 0.322E+02   -.903E-01 0.265E+01 0.128E+01   0.130E-03 0.359E-02 0.136E-02
   -.333E+02 0.244E+02 -.231E+00   0.331E+02 -.238E+02 -.208E+01   -.351E+00 -.143E+01 -.404E+00   0.932E-03 0.640E-03 0.360E-03
   -.547E+02 0.263E+02 0.355E+02   0.551E+02 -.247E+02 -.362E+02   0.525E+01 -.275E+00 -.512E+00   0.408E-02 0.216E-02 -.341E-02
   0.237E+02 0.613E+01 -.350E+02   -.238E+02 -.450E+01 0.336E+02   -.171E+01 -.384E+00 0.543E-01   -.106E-02 0.311E-02 0.250E-02
   -.563E+01 -.549E+01 -.101E+02   0.577E+01 0.545E+01 0.826E+01   0.194E+01 -.145E+01 -.661E+00   0.300E-02 -.251E-02 -.222E-02
   -.421E+01 -.443E+01 -.200E+02   0.390E+01 0.409E+01 0.212E+02   -.841E+00 -.719E+00 0.345E+01   0.271E-02 -.195E-02 0.659E-03
   -.239E+01 -.197E+02 0.901E+01   0.219E+01 0.180E+02 -.858E+01   0.107E+01 0.440E+00 -.134E+01   0.182E-02 -.331E-02 0.289E-02
   -.672E+01 0.520E+02 0.713E+01   0.759E+01 -.512E+02 -.797E+01   0.925E+00 -.466E+01 -.159E+00   0.201E-02 -.276E-02 0.688E-03
   -.910E+00 0.279E+02 0.144E+02   0.117E+01 -.286E+02 -.128E+02   0.346E+01 -.991E+00 -.338E+01   0.360E-02 0.863E-03 -.817E-03
   0.174E+02 -.204E+02 -.256E+02   -.161E+02 0.194E+02 0.232E+02   -.147E+01 0.106E+01 0.978E+00   0.617E-03 0.214E-02 0.182E-02
   0.136E+02 -.143E+02 -.469E+02   -.141E+02 0.138E+02 0.450E+02   0.760E+00 0.300E+00 0.367E+01   0.103E-02 0.187E-02 0.271E-02
   -.335E+02 -.495E+01 -.112E+02   0.445E+02 0.244E+01 0.185E+01   -.935E+01 0.597E+01 0.832E+01   -.349E-03 -.103E-02 0.282E-02
   0.190E+01 0.321E+02 -.326E+02   -.608E+01 -.344E+02 0.286E+02   0.372E+01 0.300E+00 0.526E+01   -.166E-02 0.674E-03 -.271E-03
   -.514E+02 -.233E+01 0.321E+02   0.561E+02 0.113E+02 -.263E+02   -.240E+01 -.111E+02 -.646E+01   -.489E-02 -.766E-03 -.246E-02
   0.744E+02 -.850E+01 0.586E+02   -.704E+02 -.874E+01 -.655E+02   -.854E+01 0.168E+02 0.411E+01   -.468E-02 0.216E-02 -.410E-02
   -.127E+02 0.317E+02 0.174E+00   0.263E+02 -.372E+02 -.525E+01   -.143E+02 0.650E+01 0.590E+01   -.797E-03 -.341E-02 0.191E-02
   -.185E+01 -.703E+01 -.300E+02   -.371E+01 0.201E+01 0.298E+02   0.840E+01 0.715E+01 0.181E+01   0.296E-02 -.826E-04 0.874E-02
   0.394E+02 -.723E+02 -.478E+02   -.421E+02 0.763E+02 0.462E+02   -.905E+00 0.109E+01 0.154E+01   -.337E-03 -.428E-03 0.248E-02
   0.457E+02 -.265E+00 0.399E+00   -.421E+02 0.893E+01 -.360E+00   -.708E+01 -.828E+01 -.525E+00   -.317E-02 -.435E-02 -.536E-03
   -.274E+02 -.246E+02 0.204E+01   0.430E+02 0.248E+02 -.727E+01   -.128E+02 0.408E+01 0.415E+01   0.372E-02 -.496E-03 -.353E-02
   0.366E+02 -.167E+02 0.258E+02   -.247E+02 0.217E+02 -.315E+02   -.141E+02 -.583E+01 0.531E+01   -.377E-02 -.160E-03 -.734E-02
   -.231E+02 0.968E+01 -.254E+02   0.276E+02 -.598E+01 0.306E+02   -.183E+01 -.606E+01 -.556E+01   -.386E-02 -.736E-03 0.839E-03
   -.150E+02 0.194E+02 -.124E+02   0.152E+02 -.174E+02 0.574E+01   0.125E+01 -.477E+01 0.647E+01   -.209E-02 -.364E-02 0.193E-02
   0.927E+01 -.440E+02 -.644E+00   -.121E+00 0.401E+02 -.382E+01   -.105E+02 0.624E+01 0.390E+01   -.377E-02 -.502E-02 0.587E-02
   -.841E+02 0.329E+02 -.842E+01   0.844E+02 -.332E+02 0.270E+01   0.258E+01 -.114E+00 0.578E+01   0.467E-02 0.173E-02 0.391E-02
   -.327E+02 0.541E+01 0.510E+02   0.243E+02 -.160E+02 -.568E+02   0.116E+02 0.113E+02 0.580E+01   -.118E-02 -.324E-02 -.360E-02
   0.912E+00 -.188E+02 0.231E+02   0.651E+01 0.190E+02 -.271E+02   -.616E+01 -.166E+01 0.389E+01   -.173E-02 -.201E-02 -.505E-02
   -.114E+02 -.286E+02 -.215E+02   0.427E+01 0.269E+02 0.254E+02   0.842E+01 0.187E+01 -.295E+01   -.229E-02 -.183E-02 -.238E-02
   0.290E+01 0.981E+01 0.108E+02   -.669E+01 -.105E+02 -.729E+01   0.554E+00 -.228E+01 -.628E+01   0.520E-02 -.446E-03 0.352E-02
   -.582E+02 -.460E+01 0.508E+02   0.659E+02 0.190E+02 -.526E+02   -.880E+01 -.156E+02 0.113E+01   0.498E-02 -.387E-02 -.495E-02
   0.135E+01 -.164E+02 -.680E+02   0.197E+01 0.229E+02 0.608E+02   -.422E+01 -.666E+01 0.100E+02   0.432E-02 -.420E-02 0.475E-02
   -.337E+02 0.521E+02 -.232E+01   0.214E+02 -.573E+02 0.289E+01   0.127E+02 0.326E+01 0.246E+00   -.257E-03 -.790E-03 -.551E-03
   -.343E+02 -.305E+02 -.104E+02   0.343E+02 0.263E+02 0.494E+01   0.118E+01 0.527E+01 0.589E+01   -.269E-02 0.120E-02 -.319E-02
   -.471E+02 0.499E+02 -.344E+02   0.436E+02 -.525E+02 0.312E+02   0.495E+01 0.182E+01 0.252E+01   -.401E-02 0.266E-02 -.758E-03
   0.602E+01 0.273E+02 -.329E+02   -.382E+01 -.318E+02 0.314E+02   -.384E+01 0.337E+01 0.277E+01   -.454E-03 -.244E-02 -.357E-02
   0.273E+02 0.818E+02 -.795E+01   -.224E+02 -.829E+02 0.314E+01   -.566E+01 -.241E+01 0.367E+01   -.503E-02 -.103E-02 0.174E-03
   -.766E+01 -.596E+02 -.783E+01   0.679E+01 0.639E+02 0.302E+01   -.158E+01 -.226E+01 0.419E+01   0.327E-02 -.330E-03 -.239E-02
   -.599E+02 0.598E+02 -.310E+02   0.574E+02 -.504E+02 0.265E+02   0.383E+01 -.116E+02 0.406E+01   -.212E-02 0.392E-02 0.525E-02
   -.950E+00 0.698E+01 0.592E+01   -.205E+01 -.583E+01 -.272E+01   0.350E+01 -.155E+01 -.316E+01   -.274E-02 0.105E-02 0.373E-02
   0.183E+02 0.111E+02 0.102E+02   -.193E+02 -.111E+02 -.847E+01   0.669E+00 -.855E+00 -.775E+00   0.665E-03 0.259E-02 -.177E-02
   -.314E+02 0.288E+02 -.314E+01   0.379E+02 -.247E+02 -.107E+01   -.803E+01 -.652E+01 0.449E+01   -.406E-02 0.576E-02 0.387E-02
   -.130E+01 -.125E+02 0.234E+01   0.398E+01 0.784E+01 -.254E+01   -.297E+01 0.562E+01 -.860E+00   0.180E-02 -.195E-02 0.272E-02
   0.299E+02 0.436E+02 0.505E+02   -.276E+02 -.415E+02 -.507E+02   -.384E+01 -.353E+01 -.183E+01   -.440E-02 0.673E-02 -.365E-02
   0.125E+02 0.221E+02 -.215E+02   -.133E+02 -.242E+02 0.171E+02   0.392E+00 0.927E+00 0.622E+01   -.240E-02 0.393E-02 0.637E-02
   0.297E+01 -.503E+02 0.207E+02   -.300E+01 0.469E+02 -.236E+02   -.859E+00 0.421E+01 0.127E+01   0.409E-02 -.515E-02 0.360E-02
   -.548E+02 0.170E+02 0.403E+02   0.646E+02 -.152E+02 -.506E+02   -.824E+01 -.147E+01 0.100E+02   0.110E-02 0.244E-02 -.601E-02
   0.336E+02 -.131E+02 0.514E+02   -.308E+02 0.902E+01 -.535E+02   -.341E+01 0.521E+01 0.233E+01   -.460E-02 0.676E-02 -.487E-02
   -.472E+02 -.423E+02 0.199E+01   0.424E+02 0.424E+02 0.522E+00   0.791E+01 0.939E+00 -.995E+00   -.157E-02 -.132E-02 -.495E-02
   -.409E+02 -.239E+02 -.298E+02   0.360E+02 0.143E+02 0.303E+02   0.478E+01 0.109E+02 -.221E+01   0.285E-02 0.178E-02 0.218E-02
   0.204E+01 -.170E+01 -.947E+00   -.165E+01 -.372E+01 -.215E+01   0.285E+00 0.551E+01 0.383E+01   -.434E-02 -.717E-04 0.522E-03
   0.100E+02 0.744E+01 0.261E+02   -.103E+02 -.113E+02 -.275E+02   -.245E+01 0.457E+01 -.101E+01   -.243E-02 -.104E-02 0.477E-02
   -.119E+02 -.188E+02 0.695E+01   0.585E+01 0.164E+02 0.765E+00   0.682E+01 0.286E+01 -.676E+01   -.266E-02 -.140E-02 -.638E-02
   -.294E+01 -.235E+02 -.141E+02   -.225E+01 0.362E+02 0.222E+02   0.680E+01 -.131E+02 -.899E+01   0.864E-03 -.701E-02 0.369E-02
   0.908E+01 -.198E+02 -.341E+02   -.197E+02 0.273E+02 0.397E+02   0.122E+02 -.934E+01 -.424E+01   -.412E-02 -.283E-02 -.453E-02
   0.419E+02 -.529E+02 0.103E+02   -.419E+02 0.540E+02 -.121E+02   -.905E+00 0.181E+01 -.578E+00   -.137E-02 0.545E-02 -.197E-02
   0.402E+02 -.166E+02 0.612E+02   -.426E+02 0.145E+02 -.634E+02   -.908E-01 0.351E+01 0.227E+01   0.314E-02 0.826E-02 -.600E-02
   0.798E+01 0.531E+01 0.576E+01   -.125E+02 -.132E+02 0.288E+01   0.551E+01 0.881E+01 -.113E+02   -.111E-02 0.175E-02 -.457E-02
   0.809E+01 -.255E+02 -.452E+01   -.236E+01 0.192E+02 0.108E+02   -.725E+01 0.745E+01 -.616E+01   0.607E-02 -.333E-02 0.239E-02
   0.350E+01 -.305E+02 -.102E+02   -.706E+01 0.361E+02 0.631E+01   0.324E+01 -.491E+01 0.257E+01   0.748E-03 -.122E-02 0.398E-02
   0.605E+02 -.113E+02 -.653E+02   -.514E+02 0.103E+02 0.686E+02   -.131E+02 0.479E+00 -.419E+00   -.310E-02 0.626E-03 0.683E-02
   0.589E+02 0.553E+02 0.398E+02   -.697E+02 -.553E+02 -.447E+02   0.108E+02 -.186E+01 0.377E+01   0.314E-04 -.187E-02 -.303E-02
   0.114E+01 0.194E+02 0.145E+02   -.549E+01 -.143E+02 -.520E+01   0.293E+01 -.430E+01 -.848E+01   0.298E-02 -.344E-02 -.300E-02
   -.698E+01 -.744E+01 -.617E+01   -.224E+01 0.951E+01 0.921E+01   0.113E+02 -.142E+01 -.266E+01   0.461E-02 -.578E-02 0.440E-02
   -.628E+01 0.175E+02 0.489E+02   -.603E+00 -.119E+02 -.505E+02   0.723E+01 -.680E+01 0.183E+01   0.195E-02 -.266E-02 -.284E-02
   -.656E+00 -.589E+02 0.463E+01   0.105E+02 0.665E+02 -.356E+01   -.701E+01 -.403E+01 0.503E+00   0.515E-02 0.638E-03 -.451E-02
   0.671E+02 -.129E+02 0.200E+02   -.738E+02 0.833E+01 -.195E+02   0.403E+01 0.516E+01 -.108E+01   -.240E-02 -.226E-02 -.267E-02
   -.648E+02 0.377E+02 0.604E+01   0.642E+02 -.466E+02 -.950E+01   0.250E+01 0.806E+01 0.412E+01   0.286E-02 0.632E-02 -.616E-03
   0.817E+02 0.406E+01 0.776E+01   -.850E+02 0.583E+01 -.691E+01   -.730E+00 -.110E+02 -.225E+01   0.995E-03 -.449E-02 -.148E-02
   0.575E+02 0.291E+02 0.277E+01   -.582E+02 -.397E+02 -.369E+01   -.695E+00 0.917E+01 0.166E+01   0.345E-02 0.418E-04 0.180E-02
   0.137E+02 0.534E+02 -.794E+02   -.136E+02 -.513E+02 0.854E+02   -.555E+00 -.257E+01 -.273E+01   0.149E-02 0.944E-02 0.549E-02
   -.345E+02 0.462E+02 0.400E+02   0.255E+02 -.520E+02 -.392E+02   0.831E+01 0.556E+01 -.263E+01   0.441E-02 0.278E-02 -.561E-02
   0.139E+02 0.110E+02 -.379E+02   -.962E+01 -.988E+01 0.414E+02   -.509E+01 -.238E+01 -.139E+01   0.449E-02 0.378E-02 -.196E-04
   0.148E+02 0.313E+00 0.525E+01   -.174E+02 0.713E-01 -.278E+01   0.292E+01 -.525E+00 -.204E+01   -.178E-03 -.249E-02 0.190E-02
   -.739E+01 -.252E+02 0.442E+01   0.774E+01 0.239E+02 -.544E+01   0.108E+01 0.256E+01 0.549E+00   0.251E-02 0.779E-02 0.406E-02
   0.115E+02 -.278E+02 0.183E+02   -.166E+02 0.386E+02 -.185E+02   0.486E+01 -.110E+02 -.130E+01   0.150E-02 0.669E-02 0.304E-02
 -----------------------------------------------------------------------------------------------
   0.126E+01 -.323E+01 -.619E+02   -.355E-13 -.597E-12 -.149E-12   -.122E+01 0.326E+01 0.619E+02   -.396E-02 0.103E-01 -.471E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.25683      7.72984     -9.02546         0.071344     -1.923090      0.620328
      9.68982      2.70074     -4.20871         0.395911     -2.210425     -0.343474
      9.09717      0.11795     -1.23138         1.715722      1.042319     -2.161289
     10.57460      2.26859     -9.39824        -1.477098      3.454308      0.566415
      9.96444      0.21003     -6.79036        -1.193355     -0.894456      2.199932
      9.04439      5.54376     -1.14313        -3.514681     -2.851436      1.048731
     10.01703      5.53399     -6.41943        -0.783776     -0.488496     -0.065946
      4.28303      2.57758     -4.14260         2.653659     -2.067070      4.126965
      1.97530      5.13618     -4.19953        -1.625959      0.319805      1.743295
      1.57101      2.65258     -1.70524        -0.478894     -1.867706     -0.403045
      5.06796      2.81416     -8.85744        -1.771832     -3.565913     -3.800677
      2.67788      4.76292     -9.41108        -4.268559      3.140157      2.261395
      5.03567      7.55497     -9.03611         2.713165     -0.038441      0.989679
      2.47103      7.83085     -6.73816         0.258499      2.985319      0.401264
      4.71016      5.12525     -6.44310         0.549046      2.691505      0.489616
      4.43706      7.70628     -3.73599        -0.816424      1.670134      2.118021
      1.79472     10.25538     -4.14453         4.172503     -0.483423      1.650521
      1.65647      8.03018     -1.76017         0.364830      1.806759     -0.634313
      3.84073      5.39200     -1.17414         2.048842     -0.081901     -0.567937
      3.01145     10.13861     -9.22651        -1.080043      0.937320      0.437455
      2.18094      2.41906     -6.72640         2.006101      2.322595      1.648867
      4.94942      0.08507     -6.51067        -0.494725      2.776391      1.740706
      4.06834      0.60239     -1.07784        -0.570590     -0.565284     -2.787001
      7.21650      0.12567     -8.83357         4.967801      1.454466     -1.190387
      7.01706      0.26808     -3.84103        -1.364023      1.556790     -1.484142
      7.98854      5.14065     -8.89599         1.732740     -1.209855     -2.695615
      7.56332      2.76584     -6.65517        -0.852574     -0.832946      4.199286
      6.93422      5.12848     -3.87478         0.711439     -1.524054     -0.754486
      6.52515      3.18306     -1.36117         1.600870     -3.076540     -0.876439
      7.41801      8.08053     -6.54699         3.416039     -1.558670     -1.209773
      9.16393      7.72575     -3.79125         0.048153     -0.218862     -1.759024
      6.62294      8.02329     -1.41241         0.142083     -0.283775      1.186457
     10.31508      6.40601     -2.16549         1.716655      3.455734     -1.057177
     11.06949      6.97629     -7.31821        -0.457299     -1.988664      1.266692
     11.57966      6.35648     -9.86049         2.365099     -2.078659     -0.689192
      1.67682      0.97668     -7.66073        -4.553458     -0.477074     -2.751063
      7.97436      4.04285     -2.37840        -0.637033      1.056752      0.821207
      0.51082      1.00145     -2.71923         2.845090      2.124348      1.623678
      1.15827      1.34716     -5.29333        -3.538805      5.095164     -0.111132
      9.62034      3.94227     -9.99286        -3.516173      0.392659     -0.485412
      8.76815      3.91209     -7.35548         2.683820      4.304817     -1.085279
      2.00761      1.39541    -10.26447        -2.189875     -0.769130     -0.407237
     10.32490      6.44802     -4.72589         2.739806     -2.352104     -0.331267
      3.37164      4.09155     -5.06729         1.401336     -2.708478     -0.197978
      3.08825      3.83222     -2.34428        -1.308203      2.306062     -0.557061
      5.41626      1.54745     -2.31739         2.933649     -0.396144      0.063357
     10.05177      3.78348     -0.50332         3.200582      0.728261      0.011823
      4.38870      4.39793    -10.16402         1.268163     -1.519690     -0.120855
      3.66601      3.90303     -7.73914         1.257931      0.156882      0.905175
      6.48191      1.36446     -7.37973        -3.226088     -3.009059     -2.736868
      6.74386      1.74279     -9.89981        -1.066594     -1.196411     -0.745385
      6.00216      1.57497     -5.09295        -0.887702     -0.154023      2.828766
      3.52950      6.69022     -8.27975         0.305115     -1.921822      0.822771
      2.67063      6.05317     -5.83459         1.199300      0.997510      0.425288
      3.71523      9.24500     -7.42101         1.427772     -0.772679     -0.721777
      6.07446      6.67688     -7.24717        -1.637791     -1.064934      1.181558
      1.46031      9.55574     -5.96801        -0.744889     -3.474453     -1.138557
      6.59745      6.23794     -9.58733        -2.450856      2.062326     -0.626368
      3.52979      9.04634     -4.85357         1.372308     -2.218484     -0.491526
      2.78685      6.62827     -3.08395         0.497326     -0.407367      0.044870
      2.74188      6.96846     -0.53817        -0.335227     -0.877439      0.942416
      3.12490      9.38860     -2.30493        -1.545343     -2.431313      0.283751
      5.21578      6.67247     -1.84644        -0.281439      0.991795     -1.050956
      0.75278      9.45017     -0.69343        -1.550432     -1.450552     -2.030482
      0.73679      8.74397     -3.55562        -0.410750     -1.104497      1.791207
      5.32906      6.18358     -4.55913        -0.884852      0.738952     -1.607368
      4.62019      9.34213     -9.86754         1.544035      0.272287     -0.334043
      1.85945      8.63380     -8.68263        -0.675403      1.082557      0.223831
      3.79533      1.40950     -8.07344         3.066723      1.022635      1.514315
      3.52298      1.20266     -5.36120        -0.167698      1.258976     -1.755902
     10.94106      3.85209     -5.68062         0.669989      0.093488      0.726057
      3.18184      1.51649     -2.71576        -2.722124      0.677473     -2.382832
      2.59327      1.70571     -0.27740         0.778298      0.488026      0.946604
      0.51170      3.92895     -2.99876         1.608252     -0.309296     -0.893909
     11.35412      3.88421     -8.26907         1.579624     -1.817241      1.349507
      8.29413      8.83502     -0.18974        -0.811287      2.975792     -2.324214
      9.05602      9.09458     -8.06212        -2.457373      1.408797     -0.014466
      8.63027      1.32285     -5.61276         0.972585      0.900228     -2.662680
      6.11829      4.00825     -5.80815        -1.506299      1.094397      0.151255
      8.33138      3.90439     -4.76405        -0.314792      0.696789     -1.314971
      8.62902      1.20572     -3.40190        -3.978192     -0.509404      2.939308
      7.86705      1.61151     -0.59663        -0.056311     -1.853025     -1.231923
      5.43245      4.34087     -0.47193        -1.421713      0.774914      0.860578
      5.45716      3.96589     -3.13456         2.035457      0.641549      0.382759
      9.02377      1.48649     -8.26128         0.345986     -1.209544      0.195194
      6.50037      3.69065     -8.31645         2.809999      3.570924      1.568345
      7.57722      6.46445     -0.01363        -2.707975      0.565701     -0.633300
      5.29173      9.43053     -0.26904         1.912187     -0.834836      0.659797
      8.99292      6.56286     -7.75773        -4.088714     -1.154148     -1.392575
      8.04628      6.76145     -5.22781        -1.409338     -1.419777      0.732797
      6.43104      9.40109     -5.57452        -0.405320     -0.391538      3.259107
      6.19043      9.10078     -7.83259        -0.698559     -0.268708     -1.853866
      9.03256      9.08192     -5.59911        -0.817626     -1.202417      2.060243
      7.71158      6.63020     -2.68354         0.373144     -0.143171      0.439661
      8.03743      9.07179     -2.56913         1.430852      1.295267     -0.463352
      5.71096      9.03803     -2.85764        -0.155767     -0.160504     -1.516326
 -----------------------------------------------------------------------------------
    total drift:                                0.029568      0.033281     -0.031150


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2750.33473322 eV

  energy  without entropy=    -2750.33473322  energy(sigma->0) =    -2750.33473322



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


    POTLOK:  cpu time      0.7709: real time      0.7756


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


     LOOP+:  cpu time    465.9882: real time    473.5297
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   162781. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30230. 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):      471.381
                            User time (sec):      450.145
                          System time (sec):       21.235
                         Elapsed time (sec):      479.789

                   Maximum memory used (kb):      411652.
                   Average memory used (kb):          N/A

                          Minor page faults:       669297
                          Major page faults:         4204
                 Voluntary context switches:         6830
