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

 executed on               tv2STD date 2022.09.21  12:09:47
 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  0.862  0.831  0.716-  35 1.85  77 1.99  89 2.06  34 2.15  68 2.17  76 2.35  87 2.57  30 3.21
                             7 3.26  26 3.29  14 3.31  12 3.33  24 3.34   6 3.56   5 3.66  32 3.87
   2  0.877  0.392  0.230-  38 1.99  39 2.06  81 2.08  80 2.12  78 2.12  74 2.49  71 2.58  37 2.89
                             3 3.26   5 3.38   9 3.40  27 3.47  28 3.53   7 3.55  17 3.70  10 3.75
   3  0.871  0.148  0.035-  81 1.91  64 1.95  82 1.99  95 2.10  38 2.11  76 2.76  42 2.90   2 3.26
                            20 3.38  24 3.49  25 3.59  18 3.61  29 3.66  32 3.66  10 3.81  31 3.84
   4  0.892  0.837  0.247-  75 1.89  36 1.99  42 2.00  85 2.07  40 2.32  41 2.41  82 2.83  21 2.95
                             5 3.28  20 3.44  26 3.64  12 3.65  24 3.66  29 3.68   7 3.69  27 3.80
   5  0.871  0.632  0.010-  85 1.93  39 2.03  78 2.06  36 2.08  57 2.21  77 2.27  93 2.35  68 2.63
                             4 3.28  17 3.31   2 3.38  30 3.39  24 3.42  25 3.62  14 3.66   1 3.66
   6  0.846  0.117  0.528-  37 1.84  87 2.04  47 2.12  94 2.15  33 2.21  40 2.33  35 2.43  74 2.63
                            28 3.15  29 3.33  32 3.36  10 3.48  26 3.49   1 3.56  12 3.56  31 3.64
   7  0.864  0.599  0.505-  71 1.96  41 2.03  80 2.05  43 2.13  90 2.15  34 2.22  89 2.36  75 2.42
                             9 3.25   1 3.26  31 3.37  28 3.44  27 3.47   2 3.55  26 3.60  21 3.68
   8  0.379  0.381  0.231-  44 1.95  46 1.99  84 2.02  72 2.09  52 2.14  70 2.48  79 2.78  45 2.88
                            17 3.33  23 3.39  21 3.43  29 3.46  22 3.46   9 3.66  28 3.78  25 3.83
   9  0.113  0.364  0.469-  74 1.82  71 2.01  43 2.04  45 2.06  60 2.20  44 2.25  54 2.50  10 3.22
                             7 3.25  19 3.34   2 3.40  16 3.42  21 3.57   8 3.66  31 3.68
  10  0.118  0.095  0.318-  47 1.85  73 2.00  45 2.15  74 2.18  38 2.28  48 2.29  42 2.38  11 3.06
                            19 3.18   9 3.22  12 3.26   6 3.48   2 3.75   3 3.81  20 3.84
  11  0.372  0.911  0.239-  51 1.97  73 2.05  86 2.13  69 2.22  48 2.24  50 2.25  83 2.47  10 3.06
                            23 3.32  27 3.43  22 3.53  20 3.54  19 3.59  29 3.64  26 3.65
  12  0.118  0.856  0.520-  35 1.99  53 2.02  49 2.07  47 2.07  48 2.18  75 2.37  34 2.48  61 2.55
                            10 3.26  21 3.28   1 3.33  15 3.50  13 3.51  14 3.51   6 3.56   4 3.65
  13  0.354  0.863  0.770-  92 1.94  55 1.98  61 2.07  58 2.11  53 2.14  56 2.14  67 2.26  30 3.16
                            18 3.32  20 3.42  14 3.50  22 3.50  12 3.51  15 3.54  19 3.56
  14  0.143  0.631  0.776-  57 1.95  59 2.06  54 2.07  34 2.10  53 2.16  55 2.16  68 2.44  17 3.18
                             1 3.31  16 3.33  22 3.43  13 3.50  12 3.51  15 3.52  20 3.60   5 3.66
  15  0.396  0.611  0.538-  56 1.95  66 1.98  79 1.99  49 2.18  53 2.30  54 2.50  44 2.81  28 3.27
                            16 3.40  12 3.50  27 3.50  14 3.52  13 3.54  30 3.54  21 3.70
  16  0.342  0.352  0.716-  66 1.93  60 1.94  63 2.09  96 2.12  54 2.15  59 2.18  62 2.40  19 3.21
                            32 3.30  14 3.33  15 3.40   9 3.42  17 3.49  18 3.51  23 3.79
  17  0.149  0.418  0.997-  39 1.94  72 1.97  70 2.01  59 2.06  57 2.18  65 2.30  62 2.34  14 3.18
                            23 3.25   5 3.31   8 3.33  22 3.48  16 3.49   2 3.70  18 3.73  21 3.77
  18  0.129  0.130  0.790-  61 1.89  33 2.01  64 2.05  65 2.09  62 2.13  60 2.39  67 2.51  23 3.24
                            13 3.32  31 3.34  20 3.41  19 3.45  16 3.51   3 3.61  17 3.73
  19  0.346  0.107  0.528-  45 1.93  58 2.06  60 2.09  63 2.09  83 2.11  48 2.14  61 2.38  10 3.18
                            16 3.21   9 3.34  26 3.34  18 3.45  13 3.56  11 3.59  29 3.75  12 3.78
  20  0.117  0.889  0.009-  67 2.05  69 2.07  42 2.08  64 2.10  68 2.13  55 2.31  73 2.79  36 2.91
                            22 3.23   3 3.38  18 3.41  13 3.42   4 3.44  11 3.54  14 3.60  21 3.78
  21  0.136  0.645  0.282-  36 1.97  75 2.05  49 2.08  70 2.18  44 2.25  71 2.28  69 2.33   4 2.95
                            12 3.28  22 3.43   8 3.43   9 3.57   7 3.68  15 3.70  17 3.77  20 3.78
  22  0.359  0.648  0.030-  50 1.97  70 2.03  91 2.03  55 2.04  52 2.06  69 2.24  59 2.57  20 3.23
                            25 3.36  14 3.43  21 3.43   8 3.46  17 3.48  13 3.50  11 3.53  27 3.57
  23  0.349  0.143  0.017-  62 1.76  72 2.02  88 2.10  73 2.15  67 2.16  51 2.35  46 2.37  18 3.24
                            17 3.25  11 3.32   8 3.39  24 3.66  32 3.76  16 3.79  20 3.83
  24  0.664  0.921  0.972-  76 1.89  77 1.98  85 2.02  92 2.13  82 2.15  51 2.28  88 2.30  32 3.15
                             1 3.34  30 3.37   5 3.42   3 3.49  23 3.66   4 3.66  29 3.83
  25  0.625  0.424  0.958-  93 2.04  91 2.06  96 2.07  52 2.24  81 2.29  95 2.35  78 2.54  30 3.16
                            22 3.36  31 3.36  32 3.41   3 3.59   5 3.62   2 3.75   8 3.83
  26  0.628  0.895  0.492-  89 1.90  87 2.08  86 2.09  40 2.10  58 2.20  83 2.22  41 2.55  29 3.13
                             1 3.29  19 3.34   6 3.49  27 3.50   7 3.60   4 3.64  11 3.65  30 3.80
  27  0.610  0.641  0.275-  79 1.92  41 1.98  86 2.06  50 2.16  78 2.27  80 2.53  52 2.60  11 3.43
                             7 3.47   2 3.47  28 3.49  26 3.50  15 3.50  22 3.57   5 3.79   4 3.80
  28  0.648  0.378  0.487-  80 1.97  94 2.06  84 2.10  90 2.15  37 2.15  79 2.36  66 2.36   6 3.15
                            15 3.27   7 3.44  29 3.46  27 3.49   2 3.53  31 3.59   8 3.78  32 3.81
  29  0.624  0.117  0.288-  83 1.93  40 2.00  37 2.15  84 2.16  46 2.24  82 2.25  51 2.70  26 3.13
                             6 3.33   8 3.46  28 3.46  11 3.64   3 3.66   4 3.68  19 3.75  24 3.83
  30  0.627  0.669  0.781-  56 1.93  91 1.94  77 2.11  93 2.15  92 2.17  89 2.30  90 2.36  13 3.16
                            25 3.16   1 3.21  24 3.37   5 3.39  15 3.54  31 3.67   7 3.70  22 3.77
  31  0.884  0.380  0.748-  43 1.87  65 1.92  93 2.06  33 2.14  94 2.31  95 2.33  57 2.60  90 2.71
                            18 3.34  25 3.36   7 3.37  28 3.59   6 3.64  30 3.67   9 3.68   5 3.76
  32  0.625  0.154  0.774-  88 1.83  63 2.01  96 2.06  76 2.12  95 2.20  87 2.22  94 2.26  24 3.15
                            16 3.30   6 3.36  25 3.41   3 3.66  23 3.76  28 3.81  31 3.83   1 3.87
  33  0.967  0.191  0.680-  18 2.01  31 2.14   6 2.21
  34  0.008  0.688  0.623-  14 2.10   1 2.15   7 2.22  12 2.48
  35  0.972  0.933  0.640-   1 1.85  12 1.99   6 2.43
  36  0.998  0.694  0.148-  21 1.97   4 1.99   5 2.08  20 2.91
  37  0.763  0.213  0.392-   6 1.84  29 2.15  28 2.15   2 2.89
  38  0.987  0.226  0.176-   2 1.99   3 2.11  10 2.28
  39  0.983  0.472  0.089-  17 1.94   5 2.03   2 2.06
  40  0.758  0.986  0.379-  29 2.00  26 2.10   4 2.32   6 2.33
  41  0.758  0.707  0.364-  27 1.98   7 2.03   4 2.41  26 2.55
  42  0.027  0.944  0.188-   4 2.00  20 2.08  10 2.38   3 2.90
  43  0.969  0.433  0.601-  31 1.87   9 2.04   7 2.13
  44  0.261  0.468  0.366-   8 1.95  21 2.25   9 2.25  15 2.81
  45  0.251  0.215  0.396-  19 1.93   9 2.06  10 2.15   8 2.88
  46  0.501  0.242  0.141-   8 1.99  29 2.24  23 2.37
  47  0.011  0.014  0.426-  10 1.85  12 2.07   6 2.12
  48  0.271  0.952  0.432-  19 2.14  12 2.18  11 2.24  10 2.29
  49  0.254  0.730  0.411-  12 2.07  21 2.08  15 2.18
  50  0.480  0.741  0.128-  22 1.97  27 2.16  11 2.25
  51  0.498  0.979  0.121-  11 1.97  24 2.28  23 2.35  29 2.70
  52  0.487  0.503  0.121-  22 2.06   8 2.14  25 2.24  27 2.60
  53  0.241  0.753  0.651-  12 2.02  13 2.14  14 2.16  15 2.30
  54  0.210  0.507  0.624-  14 2.07  16 2.15  15 2.50   9 2.50
  55  0.262  0.750  0.880-  13 1.98  22 2.04  14 2.16  20 2.31
  56  0.478  0.713  0.664-  30 1.93  15 1.95  13 2.14
  57  0.016  0.540  0.864-  14 1.95  17 2.18   5 2.21  31 2.60
  58  0.453  0.948  0.620-  19 2.06  13 2.11  26 2.20
  59  0.276  0.490  0.869-  14 2.06  17 2.06  16 2.18  22 2.57
  60  0.223  0.253  0.628-  16 1.94  19 2.09   9 2.20  18 2.39
  61  0.219  0.003  0.677-  18 1.89  13 2.07  19 2.38  12 2.55
  62  0.262  0.234  0.891-  23 1.76  18 2.13  17 2.34  16 2.40
  63  0.475  0.194  0.645-  32 2.01  16 2.09  19 2.09
  64  0.012  0.057  0.924-   3 1.95  18 2.05  20 2.10
  65  0.029  0.307  0.859-  31 1.92  18 2.09  17 2.30
  66  0.463  0.445  0.626-  16 1.93  15 1.98  28 2.36
  67  0.269  0.979  0.944-  20 2.05  23 2.16  13 2.26  18 2.51
  68  0.990  0.800  0.886-  20 2.13   1 2.17  14 2.44   5 2.63
  69  0.232  0.792  0.157-  20 2.07  11 2.22  22 2.24  21 2.33
  70  0.224  0.546  0.108-  17 2.01  22 2.03  21 2.18   8 2.48
  71  0.006  0.521  0.386-   7 1.96   9 2.01  21 2.28   2 2.58
  72  0.248  0.292  0.119-  17 1.97  23 2.02   8 2.09
  73  0.237  0.058  0.162-  10 2.00  11 2.05  23 2.15  20 2.79
  74  0.997  0.262  0.410-   9 1.82  10 2.18   2 2.49   6 2.63
  75  0.982  0.745  0.388-   4 1.89  21 2.05  12 2.37   7 2.42
  76  0.766  0.001  0.852-  24 1.89  32 2.12   1 2.35   3 2.76
  77  0.762  0.777  0.868-  24 1.98   1 1.99  30 2.11   5 2.27
  78  0.751  0.537  0.124-   5 2.06   2 2.12  27 2.27  25 2.54
  79  0.504  0.547  0.382-  27 1.92  15 1.99  28 2.36   8 2.78
  80  0.773  0.474  0.397-  28 1.97   7 2.05   2 2.12  27 2.53
  81  0.763  0.299  0.103-   3 1.91   2 2.08  25 2.29
  82  0.741  0.045  0.110-   3 1.99  24 2.15  29 2.25   4 2.83
  83  0.491  0.044  0.383-  29 1.93  19 2.11  26 2.22  11 2.47
  84  0.521  0.301  0.358-   8 2.02  28 2.10  29 2.16
  85  0.790  0.796  0.082-   5 1.93  24 2.02   4 2.07
  86  0.510  0.801  0.370-  27 2.06  26 2.09  11 2.13
  87  0.707  0.023  0.613-   6 2.04  26 2.08  32 2.22   1 2.57
  88  0.533  0.114  0.918-  32 1.83  23 2.10  24 2.30
  89  0.715  0.766  0.607-  26 1.90   1 2.06  30 2.30   7 2.36
  90  0.700  0.534  0.602-   7 2.15  28 2.15  30 2.36  31 2.71
  91  0.516  0.599  0.906-  30 1.94  22 2.03  25 2.06
  92  0.514  0.836  0.877-  13 1.94  24 2.13  30 2.17
  93  0.763  0.511  0.864-  25 2.04  31 2.06  30 2.15   5 2.35
  94  0.736  0.271  0.641-  28 2.06   6 2.15  32 2.26  31 2.31
  95  0.774  0.247  0.876-   3 2.10  32 2.20  31 2.33  25 2.35
  96  0.514  0.324  0.838-  32 2.06  25 2.07  16 2.12

  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)
     0.861948460  0.830598790  0.716147450
     0.876829950  0.392203120  0.230136450
     0.871457950  0.147657010  0.035427150
     0.891822010  0.837396670  0.247028630
     0.871254260  0.632019790  0.010209840
     0.845617420  0.117131820  0.527744430
     0.863965970  0.598751850  0.505284860
     0.378984990  0.381321240  0.231423920
     0.113028530  0.364059470  0.468875900
     0.117901040  0.095069070  0.318011420
     0.372333300  0.911181260  0.239323540
     0.118363930  0.855758220  0.520271040
     0.354154750  0.863147670  0.769512740
     0.143288120  0.631054670  0.775618550
     0.396432640  0.610708770  0.537967770
     0.342261730  0.351745810  0.715537920
     0.149366770  0.417919960  0.996688930
     0.129436060  0.130457660  0.789802850
     0.346167270  0.106731450  0.527768730
     0.117089310  0.889177050  0.009482670
     0.136152950  0.645341660  0.281719680
     0.358576530  0.647594110  0.030138800
     0.348993960  0.142900250  0.017167270
     0.664201570  0.921284840  0.971716710
     0.625327580  0.423548360  0.958481800
     0.628428160  0.894555540  0.492040440
     0.609880400  0.641304150  0.275236080
     0.648017010  0.378290830  0.487072200
     0.624115580  0.117197720  0.288488190
     0.627411330  0.668790630  0.780528200
     0.883671490  0.380253330  0.748327420
     0.624668600  0.153598210  0.773947810
     0.967056810  0.191356500  0.680237340
     0.007718580  0.687667090  0.623416940
     0.972024870  0.932654390  0.639519920
     0.998172250  0.693758470  0.147580370
     0.763140820  0.213491970  0.392477970
     0.986693200  0.226426610  0.176403640
     0.982935840  0.472423080  0.089149400
     0.758081020  0.986023610  0.378577240
     0.758176660  0.706629130  0.364382890
     0.026636240  0.943521660  0.187675810
     0.969078150  0.432927770  0.601145770
     0.261406770  0.467516590  0.366485270
     0.251053390  0.215376520  0.395516370
     0.501185750  0.241703040  0.141182550
     0.011240360  0.014281990  0.426097780
     0.270991210  0.952239140  0.432092480
     0.253521580  0.730302790  0.411448930
     0.479814270  0.741165140  0.127920450
     0.498208730  0.978906890  0.121335770
     0.487354660  0.502632790  0.120624550
     0.241115990  0.752657550  0.651278650
     0.209791550  0.506962580  0.624122930
     0.262100680  0.750313790  0.879897110
     0.477843680  0.713410520  0.663771120
     0.016338710  0.540130920  0.863607520
     0.453036140  0.948256820  0.619537670
     0.275649990  0.490468620  0.868968650
     0.222746030  0.253123840  0.627734980
     0.218581290  0.002693090  0.676775510
     0.261592300  0.234490090  0.890870750
     0.474914460  0.193609520  0.644880710
     0.012181820  0.057223320  0.923670670
     0.029491490  0.307499160  0.859313500
     0.463472250  0.445289570  0.625905710
     0.269431420  0.978803550  0.944229790
     0.990479920  0.800392980  0.886029990
     0.231622110  0.791731950  0.157042640
     0.224330650  0.545579790  0.108164200
     0.005501960  0.520884340  0.386360320
     0.248041750  0.292291920  0.119009520
     0.236962250  0.058031150  0.162119630
     0.996714490  0.262128710  0.409793040
     0.982020610  0.745002380  0.388057840
     0.765756040  0.000607730  0.851606540
     0.762036770  0.777175590  0.867788290
     0.751373200  0.537109910  0.124482110
     0.504183790  0.546776540  0.381848240
     0.772712750  0.474092050  0.396603890
     0.763419930  0.299469610  0.102815280
     0.741000860  0.045090600  0.109568980
     0.490570620  0.043505540  0.382966280
     0.521036760  0.300626310  0.358099350
     0.789777120  0.795507750  0.082112710
     0.509800930  0.801339670  0.370292590
     0.707065050  0.022890570  0.612855790
     0.533090500  0.114307290  0.918046860
     0.715172840  0.765759000  0.607488010
     0.699726170  0.533887030  0.602456120
     0.515596430  0.598513240  0.906354260
     0.513599650  0.836043280  0.876716680
     0.763232610  0.511478390  0.863866660
     0.736223800  0.270908050  0.641105760
     0.774135800  0.246673780  0.875907290
     0.513684980  0.324270370  0.837810360

  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)
   0.86194846  0.83059879  0.71614745
   0.87682995  0.39220312  0.23013645
   0.87145795  0.14765701  0.03542715
   0.89182201  0.83739667  0.24702863
   0.87125426  0.63201979  0.01020984
   0.84561742  0.11713182  0.52774443
   0.86396597  0.59875185  0.50528486
   0.37898499  0.38132124  0.23142392
   0.11302853  0.36405947  0.46887590
   0.11790104  0.09506907  0.31801142
   0.37233330  0.91118126  0.23932354
   0.11836393  0.85575822  0.52027104
   0.35415475  0.86314767  0.76951274
   0.14328812  0.63105467  0.77561855
   0.39643264  0.61070877  0.53796777
   0.34226173  0.35174581  0.71553792
   0.14936677  0.41791996  0.99668893
   0.12943606  0.13045766  0.78980285
   0.34616727  0.10673145  0.52776873
   0.11708931  0.88917705  0.00948267
   0.13615295  0.64534166  0.28171968
   0.35857653  0.64759411  0.03013880
   0.34899396  0.14290025  0.01716727
   0.66420157  0.92128484  0.97171671
   0.62532758  0.42354836  0.95848180
   0.62842816  0.89455554  0.49204044
   0.60988040  0.64130415  0.27523608
   0.64801701  0.37829083  0.48707220
   0.62411558  0.11719772  0.28848819
   0.62741133  0.66879063  0.78052820
   0.88367149  0.38025333  0.74832742
   0.62466860  0.15359821  0.77394781
   0.96705681  0.19135650  0.68023734
   0.00771858  0.68766709  0.62341694
   0.97202487  0.93265439  0.63951992
   0.99817225  0.69375847  0.14758037
   0.76314082  0.21349197  0.39247797
   0.98669320  0.22642661  0.17640364
   0.98293584  0.47242308  0.08914940
   0.75808102  0.98602361  0.37857724
   0.75817666  0.70662913  0.36438289
   0.02663624  0.94352166  0.18767581
   0.96907815  0.43292777  0.60114577
   0.26140677  0.46751659  0.36648527
   0.25105339  0.21537652  0.39551637
   0.50118575  0.24170304  0.14118255
   0.01124036  0.01428199  0.42609778
   0.27099121  0.95223914  0.43209248
   0.25352158  0.73030279  0.41144893
   0.47981427  0.74116514  0.12792045
   0.49820873  0.97890689  0.12133577
   0.48735466  0.50263279  0.12062455
   0.24111599  0.75265755  0.65127865
   0.20979155  0.50696258  0.62412293
   0.26210068  0.75031379  0.87989711
   0.47784368  0.71341052  0.66377112
   0.01633871  0.54013092  0.86360752
   0.45303614  0.94825682  0.61953767
   0.27564999  0.49046862  0.86896865
   0.22274603  0.25312384  0.62773498
   0.21858129  0.00269309  0.67677551
   0.26159230  0.23449009  0.89087075
   0.47491446  0.19360952  0.64488071
   0.01218182  0.05722332  0.92367067
   0.02949149  0.30749916  0.85931350
   0.46347225  0.44528957  0.62590571
   0.26943142  0.97880355  0.94422979
   0.99047992  0.80039298  0.88602999
   0.23162211  0.79173195  0.15704264
   0.22433065  0.54557979  0.10816420
   0.00550196  0.52088434  0.38636032
   0.24804175  0.29229192  0.11900952
   0.23696225  0.05803115  0.16211963
   0.99671449  0.26212871  0.40979304
   0.98202061  0.74500238  0.38805784
   0.76575604  0.00060773  0.85160654
   0.76203677  0.77717559  0.86778829
   0.75137320  0.53710991  0.12448211
   0.50418379  0.54677654  0.38184824
   0.77271275  0.47409205  0.39660389
   0.76341993  0.29946961  0.10281528
   0.74100086  0.04509060  0.10956898
   0.49057062  0.04350554  0.38296628
   0.52103676  0.30062631  0.35809935
   0.78977712  0.79550775  0.08211271
   0.50980093  0.80133967  0.37029259
   0.70706505  0.02289057  0.61285579
   0.53309050  0.11430729  0.91804686
   0.71517284  0.76575900  0.60748801
   0.69972617  0.53388703  0.60245612
   0.51559643  0.59851324  0.90635426
   0.51359965  0.83604328  0.87671668
   0.76323261  0.51147839  0.86386666
   0.73622380  0.27090805  0.64110576
   0.77413580  0.24667378  0.87590729
   0.51368498  0.32427037  0.83781036

 position of ions in cartesian coordinates  (Angst):
  10.16858421  7.34992369 -8.61423889
   9.56075038  2.36192330 -4.06758523
   9.08318159  0.36359391 -1.53136842
  10.48295963  2.53529015 -8.68474051
   9.91923781  0.10478505 -6.55475245
   8.76860313  5.41631655 -1.21478804
   9.78784364  5.18581077 -6.20972669
   4.49885796  2.37513678 -3.95472796
   1.77490695  4.81214041 -3.77570409
   1.35881554  3.26379668 -0.98597264
   5.34832370  2.45621171 -9.44996928
   2.67976680  5.33961608 -8.87517033
   5.08106371  7.89761929 -8.95180720
   2.54342660  7.96028409 -6.54474308
   5.07252078  5.52124015 -6.33373333
   4.07568320  7.34366799 -3.64799765
   2.23620331 10.22916102 -4.33429764
   1.53689765  8.10585959 -1.35299192
   3.69128366  5.41656595 -1.10692457
   2.72468161  0.09732200 -9.22176100
   2.49587041  2.89132936 -6.69291515
   4.75287122  0.30931881 -6.71627558
   3.78250229  0.17619015 -1.48203550
   8.32236959  9.97286755 -9.55475471
   7.06732359  9.83703578 -4.39267044
   7.91374143  5.04988140 -9.27754196
   7.28764178  2.82478725 -6.65104165
   7.21885106  4.99889164 -3.92329921
   6.52495093  2.96079555 -1.21547150
   7.51278772  8.01067253 -6.93610721
   9.60937634  7.68019132 -3.94365254
   6.59353867  7.94313705 -1.59298531
  10.12719321  6.98137309 -1.98458103
   1.26809575  6.39821720 -7.13187722
  11.46022711  6.56348439 -9.67266966
  11.31171972  1.51463844 -7.19505165
   8.09987009  4.02805753 -2.21415063
  10.38678938  1.81045578 -2.34829732
  10.77438935  0.91495304 -4.89955598
   9.38536939  3.88539235-10.22616820
   8.90288656  3.73971371 -7.32853480
   1.90244683  1.92614368 -9.78537541
  10.56567301  6.16964500 -4.48994542
   3.45696431  3.76129073 -4.84867019
   2.91579495  4.05924106 -2.23369552
   5.49513646  1.44897670 -2.50673099
   0.13857535  4.37310245 -0.14812022
   4.39279472  4.43462691 -9.87578544
   3.83180244  4.22275921 -7.57405714
   6.14289468  1.31286587 -7.68671187
   6.74060425  1.24528636-10.15235985
   5.80653157  1.23798701 -5.21286448
   3.74481813  6.68416592 -7.80590102
   3.00236874  6.40546288 -5.25776925
   3.95333302  9.03050987 -7.78159360
   6.07490768  6.81237792 -7.39886540
   1.10012587  8.86332747 -5.60176205
   6.22998008  6.35840370 -9.83448432
   3.64096024  8.91834952 -5.08670842
   2.69436372  6.44253387 -2.62517747
   2.21884169  6.94584384 -0.02793036
   3.05562512  9.14313390 -2.43192463
   5.14579505  6.61850294 -2.00794737
   0.22241589  9.47976417 -0.59346986
   0.83082519  8.81925733 -3.18911038
   5.46538374  6.42375981 -4.61815112
   4.42296024  9.69076536-10.15128809
  11.41831362  9.09345249 -8.30097084
   3.71625975  1.61175107 -8.21114627
   3.21646820  1.11010465 -5.65827293
   0.95704850  3.96527121 -5.40215348
   3.01837863  1.22141172 -3.03139429
   2.50079137  1.66385695 -0.60184796
  10.55008021  4.20576457 -2.71856804
  11.23677722  3.98269310 -7.72650834
   7.75799640  8.74015970 -0.00630284
   9.06405907  8.90623531 -8.06018053
   8.54064054  1.27757770 -5.57043079
   6.05339142  3.91896309 -5.67068456
   8.64776235  4.07040244 -4.91686507
   8.25146926  1.05520792 -3.10583496
   7.58420288  1.12452211 -0.46763998
   5.04465543  3.93043770 -0.45120113
   5.79818112  3.67522484 -3.11783124
   9.37678403  0.84273448 -8.25030554
   6.55077643  3.80036580 -8.31078908
   7.20202646  6.28982661 -0.23740083
   5.59788487  9.42204620 -1.18549451
   8.56958274  6.23473632 -7.94177771
   8.01189045  6.18309331 -5.53700592
   6.25852188  9.30204338 -6.20725204
   6.64930621  8.99786866 -8.67070435
   8.61642220  8.86598706 -5.30460325
   7.92655664  6.57976009 -2.80961962
   8.26866320  8.98956177 -2.55828313
   5.76462177  8.59856753 -3.36304660



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


 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   :      49873.72 KBytes
  max/ min on nodes  :      12473.44      12461.62


 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   162804. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30253. kBytes
   fftplans  :      41293. kBytes
   grid      :      25778. kBytes
   one-center:        373. kBytes
   wavefun   :      35107. kBytes

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

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


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


 Maximum index for non-local projection operator         2225
 Maximum index for augmentation-charges        15777 (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      0.4235: real time      0.4268
    SETDIJ:  cpu time      0.3537: real time      0.3869
     EDDAV:  cpu time     16.0594: real time     16.2217
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     16.8376: real time     17.0364

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1367982E+04  (-0.2723673E+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  =    -24665.75652663
  -Hartree energ DENC   =     -7545.40278343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98352221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.02238617
  eigenvalues    EBANDS =      1115.61677700
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1367.98197850 eV

  energy without entropy =     1368.00436467  energy(sigma->0) =     1367.99317159


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




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


     EDDAV:  cpu time     20.1750: real time     20.5136
       DOS:  cpu time      0.0249: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     20.1999: real time     20.5386

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4107170E+04  (-0.3985199E+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  =    -24665.75652663
  -Hartree energ DENC   =     -7545.40278343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98352221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2991.57516848
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2739.18758081 eV

  energy without entropy =    -2739.18758081  energy(sigma->0) =    -2739.18758081


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




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


     EDDAV:  cpu time     17.9508: real time     18.1319
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     17.9512: real time     18.1323

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2921653E+03  (-0.2903742E+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  =    -24665.75652663
  -Hartree energ DENC   =     -7545.40278343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98352221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3283.74044098
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3031.35285332 eV

  energy without entropy =    -3031.35285332  energy(sigma->0) =    -3031.35285332


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




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


     EDDAV:  cpu time     18.2021: real time     18.4801
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     18.2029: real time     18.4810

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.6552566E+01  (-0.6528248E+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  =    -24665.75652663
  -Hartree energ DENC   =     -7545.40278343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98352221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3290.29300669
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3037.90541903 eV

  energy without entropy =    -3037.90541903  energy(sigma->0) =    -3037.90541903


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




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


     EDDAV:  cpu time     18.3166: real time     18.5362
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.6597: real time      1.6761
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time     19.9852: real time     20.2212

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1726818E+00  (-0.1723535E+00)
 number of electron     512.0000002 magnetization
 augmentation part       53.6019692 magnetization

 Broyden mixing:
  rms(total) = 0.15587E+02    rms(broyden)= 0.15587E+02
  rms(prec ) = 0.16847E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -7545.40278343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       592.98352221
  PAW double counting   =     25569.98736858   -25757.03612884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3290.46568846
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3038.07810079 eV

  energy without entropy =    -3038.07810079  energy(sigma->0) =    -3038.07810079


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




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


    POTLOK:  cpu time      0.4186: real time      0.4272
    SETDIJ:  cpu time      0.3658: real time      0.3684
    EDDIAG:  cpu time      3.3090: real time      3.3391
  RMM-DIIS:  cpu time     19.4446: real time     19.6858
    ORTHCH:  cpu time      0.1065: real time      0.1072
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      1.6482: real time      1.6649
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     25.3038: real time     25.6039

 eigenvalue-minimisations  :  2514
 total energy-change (2. order) : 0.3010565E+03  (-0.5395306E+02)
 number of electron     512.0000002 magnetization
 augmentation part       47.8584060 magnetization

 Broyden mixing:
  rms(total) = 0.85807E+01    rms(broyden)= 0.85804E+01
  rms(prec ) = 0.87622E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7544
  1.7544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -8897.88534450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       785.43674131
  PAW double counting   =     36598.32101723   -36803.84188345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1810.90774454
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2737.02160481 eV

  energy without entropy =    -2737.02160481  energy(sigma->0) =    -2737.02160481


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




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


    POTLOK:  cpu time      0.4097: real time      0.4142
    SETDIJ:  cpu time      0.3584: real time      0.3610
    EDDIAG:  cpu time      3.2813: real time      3.3165
  RMM-DIIS:  cpu time     21.2132: real time     21.4285
    ORTHCH:  cpu time      0.1011: real time      0.1016
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.5663: real time      1.7515
    MIXING:  cpu time      0.0089: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time     26.9414: real time     27.3850

 eigenvalue-minimisations  :  2779
 total energy-change (2. order) :-0.2467362E+02  (-0.2595849E+02)
 number of electron     512.0000002 magnetization
 augmentation part       44.3005693 magnetization

 Broyden mixing:
  rms(total) = 0.27650E+01    rms(broyden)= 0.27640E+01
  rms(prec ) = 0.30997E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6751
  1.6751  1.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9323.11694113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       805.73286176
  PAW double counting   =     51364.95005734   -51579.02957694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1422.08723258
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2761.69522241 eV

  energy without entropy =    -2761.69522241  energy(sigma->0) =    -2761.69522241


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




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


    POTLOK:  cpu time      0.5745: real time      0.5803
    SETDIJ:  cpu time      0.3782: real time      0.3809
    EDDIAG:  cpu time      3.2791: real time      3.3135
  RMM-DIIS:  cpu time     20.2863: real time     20.4853
    ORTHCH:  cpu time      0.0998: real time      0.1005
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.6533: real time      1.6688
    MIXING:  cpu time      0.0070: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time     26.2809: real time     26.5391

 eigenvalue-minimisations  :  2645
 total energy-change (2. order) : 0.2515737E+01  (-0.1134339E+02)
 number of electron     512.0000002 magnetization
 augmentation part       47.1661299 magnetization

 Broyden mixing:
  rms(total) = 0.14791E+01    rms(broyden)= 0.14786E+01
  rms(prec ) = 0.17276E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4635
  2.1914  1.0996  1.0996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -8769.13137550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       755.12125378
  PAW double counting   =     54450.95078808   -54662.04651474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1925.92924619
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2759.17948542 eV

  energy without entropy =    -2759.17948542  energy(sigma->0) =    -2759.17948542


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




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


    POTLOK:  cpu time      0.4127: real time      0.4211
    SETDIJ:  cpu time      0.3662: real time      0.3688
    EDDIAG:  cpu time      3.3061: real time      3.3360
  RMM-DIIS:  cpu time     21.4238: real time     21.7416
    ORTHCH:  cpu time      0.1037: real time      0.1044
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.6366: real time      1.6541
    MIXING:  cpu time      0.0073: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time     27.2568: real time     27.6338

 eigenvalue-minimisations  :  2879
 total energy-change (2. order) : 0.3829458E+01  (-0.9281334E+00)
 number of electron     512.0000002 magnetization
 augmentation part       46.6526570 magnetization

 Broyden mixing:
  rms(total) = 0.38380E+00    rms(broyden)= 0.38380E+00
  rms(prec ) = 0.46844E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4992
  2.4005  1.0258  1.2852  1.2852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -8987.61887355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       790.97929009
  PAW double counting   =     58038.44282685   -58253.55874273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1735.45013738
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.35002758 eV

  energy without entropy =    -2755.35002758  energy(sigma->0) =    -2755.35002758


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




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


    POTLOK:  cpu time      0.4102: real time      0.4146
    SETDIJ:  cpu time      0.3631: real time      0.3662
    EDDIAG:  cpu time      3.2760: real time      3.3101
  RMM-DIIS:  cpu time     21.4564: real time     21.6867
    ORTHCH:  cpu time      0.0955: real time      0.0962
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      1.6263: real time      1.6434
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     27.2373: real time     27.5270

 eigenvalue-minimisations  :  2884
 total energy-change (2. order) :-0.4545210E+00  (-0.1079998E+01)
 number of electron     512.0000002 magnetization
 augmentation part       45.8041316 magnetization

 Broyden mixing:
  rms(total) = 0.43121E+00    rms(broyden)= 0.43096E+00
  rms(prec ) = 0.52794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5390
  2.6317  2.0024  1.0322  1.0143  1.0143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9099.66076799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       796.67465656
  PAW double counting   =     58968.07299783   -59185.48856551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1627.25847861
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.80454857 eV

  energy without entropy =    -2755.80454857  energy(sigma->0) =    -2755.80454857


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




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


    POTLOK:  cpu time      0.4100: real time      0.4126
    SETDIJ:  cpu time      0.3648: real time      0.3682
    EDDIAG:  cpu time      3.2751: real time      3.3098
  RMM-DIIS:  cpu time     21.3377: real time     21.5585
    ORTHCH:  cpu time      0.0971: real time      0.0979
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.6808: real time      1.6992
    MIXING:  cpu time      0.0079: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     27.1739: real time     27.4546

 eigenvalue-minimisations  :  2866
 total energy-change (2. order) : 0.3915144E+00  (-0.1827567E+00)
 number of electron     512.0000002 magnetization
 augmentation part       46.0585328 magnetization

 Broyden mixing:
  rms(total) = 0.12749E+00    rms(broyden)= 0.12747E+00
  rms(prec ) = 0.14417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6036
  2.7427  2.6247  1.1665  1.0943  0.9968  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9028.31999313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.40846685
  PAW double counting   =     58913.33096832   -59130.67174805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1689.01633730
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.41303415 eV

  energy without entropy =    -2755.41303415  energy(sigma->0) =    -2755.41303415


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




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


    POTLOK:  cpu time      0.4133: real time      0.4198
    SETDIJ:  cpu time      0.3646: real time      0.3670
    EDDIAG:  cpu time      3.2778: real time      3.3070
  RMM-DIIS:  cpu time     21.9102: real time     22.1068
    ORTHCH:  cpu time      0.0941: real time      0.0948
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      1.6720: real time      1.6875
    MIXING:  cpu time      0.0068: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time     27.7430: real time     27.9939

 eigenvalue-minimisations  :  2978
 total energy-change (2. order) :-0.8611452E-02  (-0.4280425E-01)
 number of electron     512.0000002 magnetization
 augmentation part       46.1552143 magnetization

 Broyden mixing:
  rms(total) = 0.56278E-01    rms(broyden)= 0.56225E-01
  rms(prec ) = 0.58622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
  3.8617  2.5105  1.9373  0.9867  0.9867  1.0375  0.9063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9016.41644857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       787.96759057
  PAW double counting   =     58785.89799504   -59003.30399755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1701.42239424
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42164561 eV

  energy without entropy =    -2755.42164561  energy(sigma->0) =    -2755.42164561


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




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


    POTLOK:  cpu time      0.4109: real time      0.4151
    SETDIJ:  cpu time      0.3609: real time      0.3637
    EDDIAG:  cpu time      3.2832: real time      3.3128
  RMM-DIIS:  cpu time     23.3465: real time     23.5598
    ORTHCH:  cpu time      0.0966: real time      0.0973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.6359: real time      1.6517
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     29.1427: real time     29.4091

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.6692038E-02  (-0.7984662E-02)
 number of electron     512.0000002 magnetization
 augmentation part       46.1577758 magnetization

 Broyden mixing:
  rms(total) = 0.50062E-01    rms(broyden)= 0.50057E-01
  rms(prec ) = 0.53175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7309
  4.3708  2.4270  2.1325  0.9734  0.9734  1.1097  0.9301  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9018.34149267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.64622749
  PAW double counting   =     58930.30054124   -59147.65218838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1700.23703448
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42833764 eV

  energy without entropy =    -2755.42833764  energy(sigma->0) =    -2755.42833764


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




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


    POTLOK:  cpu time      0.4100: real time      0.4124
    SETDIJ:  cpu time      0.3623: real time      0.3647
    EDDIAG:  cpu time      3.2689: real time      3.2997
  RMM-DIIS:  cpu time     22.1505: real time     22.4718
    ORTHCH:  cpu time      0.0987: real time      0.0994
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.6405: real time      1.6560
    MIXING:  cpu time      0.0074: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     27.9387: real time     28.3117

 eigenvalue-minimisations  :  3004
 total energy-change (2. order) :-0.3168388E-02  (-0.2126612E-02)
 number of electron     512.0000002 magnetization
 augmentation part       46.1784040 magnetization

 Broyden mixing:
  rms(total) = 0.52379E-01    rms(broyden)= 0.52376E-01
  rms(prec ) = 0.61217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7694
  5.0425  2.4270  2.4270  1.0170  1.0170  0.9810  0.9810  1.0161  1.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9015.73526581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.55715954
  PAW double counting   =     59029.62506761   -59246.90989431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1702.82418221
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.43150603 eV

  energy without entropy =    -2755.43150603  energy(sigma->0) =    -2755.43150603


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




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


    POTLOK:  cpu time      0.4069: real time      0.4143
    SETDIJ:  cpu time      0.3644: real time      0.3670
    EDDIAG:  cpu time      3.4889: real time      3.5641
  RMM-DIIS:  cpu time     21.9112: real time     22.3164
    ORTHCH:  cpu time      0.0957: real time      0.0964
       DOS:  cpu time      0.0004: real time      0.0665
    CHARGE:  cpu time      1.6823: real time      1.6995
    MIXING:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time     27.9576: real time     28.5319

 eigenvalue-minimisations  :  2948
 total energy-change (2. order) : 0.2727759E-02  (-0.6141372E-03)
 number of electron     512.0000002 magnetization
 augmentation part       46.1639398 magnetization

 Broyden mixing:
  rms(total) = 0.25235E-01    rms(broyden)= 0.25234E-01
  rms(prec ) = 0.31275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  4.0477  2.6803  2.0628  2.0628  0.9964  0.9964  1.0514  0.9430  1.0169  1.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9019.38574590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.97575230
  PAW double counting   =     59136.73620313   -59353.98521553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1699.62538142
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42877827 eV

  energy without entropy =    -2755.42877827  energy(sigma->0) =    -2755.42877827


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




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


    POTLOK:  cpu time      0.4081: real time      0.4136
    SETDIJ:  cpu time      0.3628: real time      0.3661
    EDDIAG:  cpu time      3.2970: real time      3.3296
  RMM-DIIS:  cpu time     21.8434: real time     22.1799
    ORTHCH:  cpu time      0.0946: real time      0.0953
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      1.6649: real time      1.6815
    MIXING:  cpu time      0.0078: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time     27.6794: real time     28.0748

 eigenvalue-minimisations  :  2947
 total energy-change (2. order) : 0.5837641E-03  (-0.8020765E-03)
 number of electron     512.0000002 magnetization
 augmentation part       46.1420489 magnetization

 Broyden mixing:
  rms(total) = 0.12220E-01    rms(broyden)= 0.12214E-01
  rms(prec ) = 0.12580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5313
  3.9764  2.6755  2.0568  2.0568  0.9967  0.9967  1.0541  0.9425  1.0151  1.0151
  0.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9022.11417397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       789.08363071
  PAW double counting   =     59127.95202031   -59345.23341684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1696.97186386
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42819451 eV

  energy without entropy =    -2755.42819451  energy(sigma->0) =    -2755.42819451


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




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


    POTLOK:  cpu time      0.4091: real time      0.4116
    SETDIJ:  cpu time      0.3656: real time      0.3683
    EDDIAG:  cpu time      3.2902: real time      3.3224
  RMM-DIIS:  cpu time     22.5907: real time     22.8621
    ORTHCH:  cpu time      0.0947: real time      0.0953
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      1.6400: real time      1.6552
    MIXING:  cpu time      0.0079: real time      0.0080
    --------------------------------------------
      LOOP:  cpu time     28.3992: real time     28.7241

 eigenvalue-minimisations  :  3074
 total energy-change (2. order) :-0.1228343E-03  (-0.1861092E-03)
 number of electron     512.0000002 magnetization
 augmentation part       46.1353917 magnetization

 Broyden mixing:
  rms(total) = 0.12955E-01    rms(broyden)= 0.12954E-01
  rms(prec ) = 0.13004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4605
  3.8481  2.6709  2.0973  2.0973  0.9951  0.9951  1.0080  0.9607  1.0175  1.0175
  0.4975  0.3215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9022.32744545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.97334872
  PAW double counting   =     59140.00231383   -59357.28602438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1696.64611920
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42831734 eV

  energy without entropy =    -2755.42831734  energy(sigma->0) =    -2755.42831734


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




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


    POTLOK:  cpu time      0.4108: real time      0.4195
    SETDIJ:  cpu time      0.3593: real time      0.3620
    EDDIAG:  cpu time      3.2793: real time      3.3110
  RMM-DIIS:  cpu time     16.0500: real time     16.1979
    ORTHCH:  cpu time      0.0946: real time      0.0953
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     20.1945: real time     20.3863

 eigenvalue-minimisations  :  1878
 total energy-change (2. order) :-0.1571118E-04  (-0.1503376E-04)
 number of electron     512.0000002 magnetization
 augmentation part       46.1353917 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1957.98898647
  Ewald energy   TEWEN  =    -24665.75652663
  -Hartree energ DENC   =     -9022.36075877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       788.95286448
  PAW double counting   =     59138.14420345   -59355.42686494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1696.59338642
  atomic energy  EATOM  =     30099.62314931
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2755.42833306 eV

  energy without entropy =    -2755.42833306  energy(sigma->0) =    -2755.42833306


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -39.9273       2 -40.4475       3 -39.2598       4 -40.3466       5 -40.3858
       6 -39.9043       7 -40.1270       8 -39.4411       9 -39.2770      10 -40.0627
      11 -40.1542      12 -40.3945      13 -39.5630      14 -39.7215      15 -40.3640
      16 -39.3467      17 -39.7865      18 -39.5389      19 -39.7271      20 -40.6842
      21 -40.7319      22 -39.8640      23 -39.2233      24 -39.2230      25 -40.7078
      26 -40.3236      27 -40.3043      28 -40.2362      29 -40.2412      30 -40.1985
      31 -39.3190      32 -38.6261      33 -72.7186      34 -74.0928      35 -73.9420
      36 -74.9214      37 -74.7842      38 -73.5525      39 -74.3932      40 -74.7877
      41 -74.4168      42 -74.3730      43 -74.0870      44 -73.6188      45 -74.3454
      46 -72.2955      47 -74.6124      48 -74.1065      49 -73.7563      50 -73.4730
      51 -72.9320      52 -73.7992      53 -73.8866      54 -73.1569      55 -75.0423
      56 -74.4468      57 -73.9514      58 -72.8547      59 -74.2020      60 -74.4070
      61 -74.3029      62 -74.9353      63 -73.5257      64 -74.1739      65 -73.0576
      66 -73.9203      67 -74.1637      68 -73.5555      69 -74.3714      70 -74.8400
      71 -74.4368      72 -74.1297      73 -73.9907      74 -73.9906      75 -75.0546
      76 -73.4143      77 -74.8905      78 -74.2094      79 -74.6875      80 -74.7191
      81 -73.5551      82 -73.6911      83 -74.6657      84 -73.5311      85 -74.5183
      86 -73.8517      87 -73.9787      88 -73.2463      89 -75.2530      90 -73.3075
      91 -74.5525      92 -73.7218      93 -75.1565      94 -73.8153      95 -72.9611
      96 -73.1383



 E-fermi :   4.2069     XC(G=0): -12.0272     alpha+bet :-12.5908

 Fermi energy:         4.2069209825

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.4925      2.00000
      2     -16.2386      2.00000
      3     -16.1058      2.00000
      4     -15.9800      2.00000
      5     -15.9395      2.00000
      6     -15.8720      2.00000
      7     -15.8380      2.00000
      8     -15.7169      2.00000
      9     -15.6423      2.00000
     10     -15.6318      2.00000
     11     -15.5250      2.00000
     12     -15.4542      2.00000
     13     -15.3835      2.00000
     14     -15.3260      2.00000
     15     -15.2460      2.00000
     16     -15.2198      2.00000
     17     -15.1903      2.00000
     18     -15.1643      2.00000
     19     -15.1178      2.00000
     20     -15.0485      2.00000
     21     -15.0292      2.00000
     22     -14.9986      2.00000
     23     -14.9826      2.00000
     24     -14.9409      2.00000
     25     -14.8999      2.00000
     26     -14.8591      2.00000
     27     -14.8317      2.00000
     28     -14.7993      2.00000
     29     -14.7527      2.00000
     30     -14.7230      2.00000
     31     -14.6705      2.00000
     32     -14.6318      2.00000
     33     -14.6041      2.00000
     34     -14.5871      2.00000
     35     -14.5502      2.00000
     36     -14.5171      2.00000
     37     -14.4459      2.00000
     38     -14.4313      2.00000
     39     -14.3950      2.00000
     40     -14.3720      2.00000
     41     -14.3223      2.00000
     42     -14.2716      2.00000
     43     -14.2440      2.00000
     44     -14.1923      2.00000
     45     -14.1378      2.00000
     46     -14.0834      2.00000
     47     -14.0667      2.00000
     48     -14.0086      2.00000
     49     -13.9746      2.00000
     50     -13.9507      2.00000
     51     -13.8697      2.00000
     52     -13.8371      2.00000
     53     -13.7995      2.00000
     54     -13.7711      2.00000
     55     -13.7316      2.00000
     56     -13.6570      2.00000
     57     -13.5669      2.00000
     58     -13.4974      2.00000
     59     -13.4436      2.00000
     60     -13.2709      2.00000
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     63     -13.0298      2.00000
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     65      -2.8625      2.00000
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 k-point     2 :      -0.2500   -0.2500    0.2500
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     13     -15.3688      2.00000
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     27     -14.8364      2.00000
     28     -14.7957      2.00000
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     31     -14.7103      2.00000
     32     -14.6343      2.00000
     33     -14.5986      2.00000
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     48     -14.0185      2.00000
     49     -13.9912      2.00000
     50     -13.9525      2.00000
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     86      -1.7199      2.00000
     87      -1.6879      2.00000
     88      -1.6673      2.00000
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     90      -1.6065      2.00000
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     93      -1.5097      2.00000
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     95      -1.4665      2.00000
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    211       1.9341      2.00000
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    214       1.9831      2.00000
    215       2.0195      2.00000
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    250       3.2721      2.00000
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    252       3.4377      2.00000
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    255       3.6980      2.00000
    256       3.9051      2.00000
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    306      10.0283      0.00000
    307      10.1688      0.00000
    308      10.2085      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -16.4786      2.00000
      2     -16.2399      2.00000
      3     -16.1144      2.00000
      4     -15.9949      2.00000
      5     -15.9554      2.00000
      6     -15.8776      2.00000
      7     -15.8112      2.00000
      8     -15.7331      2.00000
      9     -15.6403      2.00000
     10     -15.6283      2.00000
     11     -15.5299      2.00000
     12     -15.4362      2.00000
     13     -15.3695      2.00000
     14     -15.3004      2.00000
     15     -15.2676      2.00000
     16     -15.2268      2.00000
     17     -15.2045      2.00000
     18     -15.1584      2.00000
     19     -15.1157      2.00000
     20     -15.0689      2.00000
     21     -15.0234      2.00000
     22     -14.9981      2.00000
     23     -14.9682      2.00000
     24     -14.9411      2.00000
     25     -14.8953      2.00000
     26     -14.8816      2.00000
     27     -14.8227      2.00000
     28     -14.7850      2.00000
     29     -14.7531      2.00000
     30     -14.7362      2.00000
     31     -14.6759      2.00000
     32     -14.6285      2.00000
     33     -14.6109      2.00000
     34     -14.5773      2.00000
     35     -14.5370      2.00000
     36     -14.5044      2.00000
     37     -14.4733      2.00000
     38     -14.4191      2.00000
     39     -14.3921      2.00000
     40     -14.3601      2.00000
     41     -14.3212      2.00000
     42     -14.2757      2.00000
     43     -14.2551      2.00000
     44     -14.1883      2.00000
     45     -14.1409      2.00000
     46     -14.0914      2.00000
     47     -14.0747      2.00000
     48     -14.0211      2.00000
     49     -13.9659      2.00000
     50     -13.9389      2.00000
     51     -13.8718      2.00000
     52     -13.8411      2.00000
     53     -13.7957      2.00000
     54     -13.7677      2.00000
     55     -13.7263      2.00000
     56     -13.6501      2.00000
     57     -13.5737      2.00000
     58     -13.5045      2.00000
     59     -13.4424      2.00000
     60     -13.2709      2.00000
     61     -13.2520      2.00000
     62     -13.1857      2.00000
     63     -13.0300      2.00000
     64     -12.5554      2.00000
     65      -2.8266      2.00000
     66      -2.7498      2.00000
     67      -2.6217      2.00000
     68      -2.5548      2.00000
     69      -2.4321      2.00000
     70      -2.3859      2.00000
     71      -2.3100      2.00000
     72      -2.2896      2.00000
     73      -2.2369      2.00000
     74      -2.2028      2.00000
     75      -2.1435      2.00000
     76      -2.0893      2.00000
     77      -2.0151      2.00000
     78      -2.0093      2.00000
     79      -1.9743      2.00000
     80      -1.9304      2.00000
     81      -1.8978      2.00000
     82      -1.8422      2.00000
     83      -1.8151      2.00000
     84      -1.7897      2.00000
     85      -1.7458      2.00000
     86      -1.7052      2.00000
     87      -1.6853      2.00000
     88      -1.6513      2.00000
     89      -1.6383      2.00000
     90      -1.6112      2.00000
     91      -1.5838      2.00000
     92      -1.5543      2.00000
     93      -1.5199      2.00000
     94      -1.5044      2.00000
     95      -1.4641      2.00000
     96      -1.4555      2.00000
     97      -1.4393      2.00000
     98      -1.3808      2.00000
     99      -1.3787      2.00000
    100      -1.3265      2.00000
    101      -1.3186      2.00000
    102      -1.2887      2.00000
    103      -1.2459      2.00000
    104      -1.2313      2.00000
    105      -1.2114      2.00000
    106      -1.1877      2.00000
    107      -1.1644      2.00000
    108      -1.1177      2.00000
    109      -1.0687      2.00000
    110      -1.0524      2.00000
    111      -1.0257      2.00000
    112      -0.9835      2.00000
    113      -0.9499      2.00000
    114      -0.9269      2.00000
    115      -0.8987      2.00000
    116      -0.8427      2.00000
    117      -0.8265      2.00000
    118      -0.8050      2.00000
    119      -0.7720      2.00000
    120      -0.7443      2.00000
    121      -0.7166      2.00000
    122      -0.6925      2.00000
    123      -0.6614      2.00000
    124      -0.6286      2.00000
    125      -0.6156      2.00000
    126      -0.5630      2.00000
    127      -0.5365      2.00000
    128      -0.5112      2.00000
    129      -0.4538      2.00000
    130      -0.4406      2.00000
    131      -0.4154      2.00000
    132      -0.4054      2.00000
    133      -0.3741      2.00000
    134      -0.3317      2.00000
    135      -0.2955      2.00000
    136      -0.2575      2.00000
    137      -0.2243      2.00000
    138      -0.1903      2.00000
    139      -0.1762      2.00000
    140      -0.1395      2.00000
    141      -0.1178      2.00000
    142      -0.0604      2.00000
    143      -0.0423      2.00000
    144      -0.0248      2.00000
    145       0.0137      2.00000
    146       0.0476      2.00000
    147       0.0905      2.00000
    148       0.1006      2.00000
    149       0.1648      2.00000
    150       0.2013      2.00000
    151       0.2117      2.00000
    152       0.2369      2.00000
    153       0.2686      2.00000
    154       0.2992      2.00000
    155       0.3365      2.00000
    156       0.3698      2.00000
    157       0.3894      2.00000
    158       0.4492      2.00000
    159       0.4623      2.00000
    160       0.4935      2.00000
    161       0.5168      2.00000
    162       0.5748      2.00000
    163       0.5805      2.00000
    164       0.6178      2.00000
    165       0.6337      2.00000
    166       0.6495      2.00000
    167       0.6686      2.00000
    168       0.7136      2.00000
    169       0.7265      2.00000
    170       0.7579      2.00000
    171       0.7934      2.00000
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    173       0.8614      2.00000
    174       0.8823      2.00000
    175       0.9220      2.00000
    176       0.9676      2.00000
    177       0.9774      2.00000
    178       1.0038      2.00000
    179       1.0460      2.00000
    180       1.0751      2.00000
    181       1.1146      2.00000
    182       1.1358      2.00000
    183       1.1620      2.00000
    184       1.1848      2.00000
    185       1.2149      2.00000
    186       1.2460      2.00000
    187       1.2604      2.00000
    188       1.2832      2.00000
    189       1.3181      2.00000
    190       1.3446      2.00000
    191       1.3854      2.00000
    192       1.3981      2.00000
    193       1.4204      2.00000
    194       1.4575      2.00000
    195       1.4921      2.00000
    196       1.5040      2.00000
    197       1.5421      2.00000
    198       1.5688      2.00000
    199       1.5963      2.00000
    200       1.6370      2.00000
    201       1.6550      2.00000
    202       1.6703      2.00000
    203       1.6992      2.00000
    204       1.7300      2.00000
    205       1.7485      2.00000
    206       1.7913      2.00000
    207       1.8026      2.00000
    208       1.8477      2.00000
    209       1.8577      2.00000
    210       1.8899      2.00000
    211       1.9009      2.00000
    212       1.9514      2.00000
    213       1.9778      2.00000
    214       1.9914      2.00000
    215       2.0149      2.00000
    216       2.0471      2.00000
    217       2.0717      2.00000
    218       2.1026      2.00000
    219       2.1358      2.00000
    220       2.1720      2.00000
    221       2.2056      2.00000
    222       2.2147      2.00000
    223       2.2361      2.00000
    224       2.2644      2.00000
    225       2.2887      2.00000
    226       2.3062      2.00000
    227       2.3616      2.00000
    228       2.3846      2.00000
    229       2.4130      2.00000
    230       2.4443      2.00000
    231       2.4736      2.00000
    232       2.5181      2.00000
    233       2.5336      2.00000
    234       2.5482      2.00000
    235       2.5844      2.00000
    236       2.6297      2.00000
    237       2.6659      2.00000
    238       2.6814      2.00000
    239       2.7055      2.00000
    240       2.7417      2.00000
    241       2.7749      2.00000
    242       2.8353      2.00000
    243       2.8456      2.00000
    244       2.8947      2.00000
    245       2.9365      2.00000
    246       2.9862      2.00000
    247       3.0387      2.00000
    248       3.1089      2.00000
    249       3.2388      2.00000
    250       3.2631      2.00000
    251       3.3366      2.00000
    252       3.4306      2.00000
    253       3.5339      2.00000
    254       3.5827      2.00000
    255       3.6941      2.00000
    256       3.8994      2.00000
    257       7.3548      0.00000
    258       7.5071      0.00000
    259       7.6887      0.00000
    260       7.8660      0.00000
    261       7.8938      0.00000
    262       8.0403      0.00000
    263       8.0972      0.00000
    264       8.1352      0.00000
    265       8.2365      0.00000
    266       8.3031      0.00000
    267       8.3356      0.00000
    268       8.4313      0.00000
    269       8.5015      0.00000
    270       8.5851      0.00000
    271       8.6197      0.00000
    272       8.6564      0.00000
    273       8.6851      0.00000
    274       8.7208      0.00000
    275       8.7463      0.00000
    276       8.8003      0.00000
    277       8.8605      0.00000
    278       8.9009      0.00000
    279       8.9205      0.00000
    280       8.9341      0.00000
    281       9.0122      0.00000
    282       9.0436      0.00000
    283       9.0658      0.00000
    284       9.0968      0.00000
    285       9.1485      0.00000
    286       9.1873      0.00000
    287       9.2153      0.00000
    288       9.2647      0.00000
    289       9.2908      0.00000
    290       9.3171      0.00000
    291       9.3354      0.00000
    292       9.3675      0.00000
    293       9.4445      0.00000
    294       9.4681      0.00000
    295       9.4910      0.00000
    296       9.5252      0.00000
    297       9.6214      0.00000
    298       9.6540      0.00000
    299       9.6604      0.00000
    300       9.7541      0.00000
    301       9.7687      0.00000
    302       9.7980      0.00000
    303       9.8827      0.00000
    304       9.9352      0.00000
    305      10.0089      0.00000
    306      10.0280      0.00000
    307      10.1031      0.00000
    308      10.1992      0.00000

 k-point     4 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation
      1     -16.4795      2.00000
      2     -16.2381      2.00000
      3     -16.1146      2.00000
      4     -16.0026      2.00000
      5     -15.9475      2.00000
      6     -15.8673      2.00000
      7     -15.8161      2.00000
      8     -15.7258      2.00000
      9     -15.6850      2.00000
     10     -15.6009      2.00000
     11     -15.5317      2.00000
     12     -15.4411      2.00000
     13     -15.3626      2.00000
     14     -15.3005      2.00000
     15     -15.2640      2.00000
     16     -15.2239      2.00000
     17     -15.1928      2.00000
     18     -15.1661      2.00000
     19     -15.1384      2.00000
     20     -15.0491      2.00000
     21     -15.0221      2.00000
     22     -14.9928      2.00000
     23     -14.9759      2.00000
     24     -14.9421      2.00000
     25     -14.9038      2.00000
     26     -14.8665      2.00000
     27     -14.8251      2.00000
     28     -14.7728      2.00000
     29     -14.7538      2.00000
     30     -14.7124      2.00000
     31     -14.6924      2.00000
     32     -14.6436      2.00000
     33     -14.6112      2.00000
     34     -14.5817      2.00000
     35     -14.5495      2.00000
     36     -14.5191      2.00000
     37     -14.4688      2.00000
     38     -14.4138      2.00000
     39     -14.3899      2.00000
     40     -14.3634      2.00000
     41     -14.3130      2.00000
     42     -14.2803      2.00000
     43     -14.2548      2.00000
     44     -14.1855      2.00000
     45     -14.1365      2.00000
     46     -14.0903      2.00000
     47     -14.0603      2.00000
     48     -14.0112      2.00000
     49     -13.9927      2.00000
     50     -13.9347      2.00000
     51     -13.8753      2.00000
     52     -13.8391      2.00000
     53     -13.7938      2.00000
     54     -13.7686      2.00000
     55     -13.7287      2.00000
     56     -13.6479      2.00000
     57     -13.5739      2.00000
     58     -13.5047      2.00000
     59     -13.4424      2.00000
     60     -13.2701      2.00000
     61     -13.2521      2.00000
     62     -13.1858      2.00000
     63     -13.0299      2.00000
     64     -12.5555      2.00000
     65      -2.8505      2.00000
     66      -2.7171      2.00000
     67      -2.5955      2.00000
     68      -2.5554      2.00000
     69      -2.4417      2.00000
     70      -2.3927      2.00000
     71      -2.3792      2.00000
     72      -2.2485      2.00000
     73      -2.2124      2.00000
     74      -2.1806      2.00000
     75      -2.1475      2.00000
     76      -2.1115      2.00000
     77      -2.0600      2.00000
     78      -2.0042      2.00000
     79      -1.9524      2.00000
     80      -1.9070      2.00000
     81      -1.8872      2.00000
     82      -1.8526      2.00000
     83      -1.8279      2.00000
     84      -1.7846      2.00000
     85      -1.7373      2.00000
     86      -1.7211      2.00000
     87      -1.7139      2.00000
     88      -1.6741      2.00000
     89      -1.6623      2.00000
     90      -1.6188      2.00000
     91      -1.5786      2.00000
     92      -1.5419      2.00000
     93      -1.5207      2.00000
     94      -1.4916      2.00000
     95      -1.4528      2.00000
     96      -1.4476      2.00000
     97      -1.4185      2.00000
     98      -1.4004      2.00000
     99      -1.3691      2.00000
    100      -1.3269      2.00000
    101      -1.2955      2.00000
    102      -1.2802      2.00000
    103      -1.2476      2.00000
    104      -1.2094      2.00000
    105      -1.1896      2.00000
    106      -1.1456      2.00000
    107      -1.1357      2.00000
    108      -1.0985      2.00000
    109      -1.0818      2.00000
    110      -1.0470      2.00000
    111      -1.0263      2.00000
    112      -0.9940      2.00000
    113      -0.9607      2.00000
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    120      -0.7499      2.00000
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    125      -0.6253      2.00000
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    129      -0.4802      2.00000
    130      -0.4495      2.00000
    131      -0.4329      2.00000
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    135      -0.2500      2.00000
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    143      -0.0226      2.00000
    144      -0.0110      2.00000
    145       0.0037      2.00000
    146       0.0341      2.00000
    147       0.0843      2.00000
    148       0.1140      2.00000
    149       0.1393      2.00000
    150       0.1835      2.00000
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    152       0.2349      2.00000
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    154       0.3186      2.00000
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    170       0.7634      2.00000
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    178       1.0043      2.00000
    179       1.0556      2.00000
    180       1.0655      2.00000
    181       1.1053      2.00000
    182       1.1139      2.00000
    183       1.1388      2.00000
    184       1.1716      2.00000
    185       1.2006      2.00000
    186       1.2376      2.00000
    187       1.2685      2.00000
    188       1.3091      2.00000
    189       1.3396      2.00000
    190       1.3612      2.00000
    191       1.3924      2.00000
    192       1.4097      2.00000
    193       1.4332      2.00000
    194       1.4613      2.00000
    195       1.4723      2.00000
    196       1.5162      2.00000
    197       1.5324      2.00000
    198       1.5663      2.00000
    199       1.6056      2.00000
    200       1.6269      2.00000
    201       1.6418      2.00000
    202       1.6692      2.00000
    203       1.6953      2.00000
    204       1.7064      2.00000
    205       1.7351      2.00000
    206       1.7740      2.00000
    207       1.8052      2.00000
    208       1.8389      2.00000
    209       1.8538      2.00000
    210       1.8754      2.00000
    211       1.8969      2.00000
    212       1.9157      2.00000
    213       1.9664      2.00000
    214       2.0047      2.00000
    215       2.0254      2.00000
    216       2.0356      2.00000
    217       2.0789      2.00000
    218       2.1180      2.00000
    219       2.1317      2.00000
    220       2.1645      2.00000
    221       2.1799      2.00000
    222       2.2196      2.00000
    223       2.2432      2.00000
    224       2.2631      2.00000
    225       2.2957      2.00000
    226       2.3198      2.00000
    227       2.3683      2.00000
    228       2.4149      2.00000
    229       2.4296      2.00000
    230       2.4591      2.00000
    231       2.4857      2.00000
    232       2.4984      2.00000
    233       2.5482      2.00000
    234       2.5670      2.00000
    235       2.6121      2.00000
    236       2.6459      2.00000
    237       2.6599      2.00000
    238       2.6904      2.00000
    239       2.7049      2.00000
    240       2.7349      2.00000
    241       2.7666      2.00000
    242       2.8186      2.00000
    243       2.8500      2.00000
    244       2.9000      2.00000
    245       2.9315      2.00000
    246       2.9561      2.00000
    247       3.0186      2.00000
    248       3.1136      2.00000
    249       3.2109      2.00000
    250       3.3077      2.00000
    251       3.3377      2.00000
    252       3.4253      2.00000
    253       3.5254      2.00000
    254       3.5804      2.00000
    255       3.7043      2.00000
    256       3.9050      2.00000
    257       7.3736      0.00000
    258       7.4910      0.00000
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    260       7.8558      0.00000
    261       7.9128      0.00000
    262       8.0003      0.00000
    263       8.0800      0.00000
    264       8.1829      0.00000
    265       8.2506      0.00000
    266       8.2919      0.00000
    267       8.3770      0.00000
    268       8.4335      0.00000
    269       8.5156      0.00000
    270       8.5510      0.00000
    271       8.6014      0.00000
    272       8.6337      0.00000
    273       8.6705      0.00000
    274       8.7219      0.00000
    275       8.7348      0.00000
    276       8.8328      0.00000
    277       8.8665      0.00000
    278       8.8993      0.00000
    279       8.9276      0.00000
    280       8.9580      0.00000
    281       8.9937      0.00000
    282       9.0413      0.00000
    283       9.0740      0.00000
    284       9.0981      0.00000
    285       9.1501      0.00000
    286       9.2056      0.00000
    287       9.2192      0.00000
    288       9.2451      0.00000
    289       9.2849      0.00000
    290       9.3141      0.00000
    291       9.3477      0.00000
    292       9.3730      0.00000
    293       9.4574      0.00000
    294       9.4880      0.00000
    295       9.5239      0.00000
    296       9.5552      0.00000
    297       9.5839      0.00000
    298       9.6315      0.00000
    299       9.6656      0.00000
    300       9.7266      0.00000
    301       9.7674      0.00000
    302       9.8152      0.00000
    303       9.8444      0.00000
    304       9.8959      0.00000
    305       9.9639      0.00000
    306      10.0587      0.00000
    307      10.1384      0.00000
    308      10.1513      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
 -5.628  -0.011   0.018  -0.001   0.001  -7.039  -0.015   0.023
 -0.011  -5.645   0.005  -0.005  -0.005  -0.015  -7.061   0.007
  0.018   0.005  -5.645  -0.012  -0.007   0.023   0.007  -7.060
 -0.001  -0.005  -0.012  -5.644  -0.013  -0.002  -0.006  -0.015
  0.001  -0.005  -0.007  -0.013  -5.616   0.002  -0.006  -0.009
 -7.039  -0.015   0.023  -0.002   0.002  -8.785  -0.019   0.031
 -0.015  -7.061   0.007  -0.006  -0.006  -0.019  -8.813   0.009
  0.023   0.007  -7.060  -0.015  -0.009   0.031   0.009  -8.811
 -0.002  -0.006  -0.015  -7.060  -0.016  -0.003  -0.007  -0.020
  0.002  -0.006  -0.009  -0.016  -7.022   0.002  -0.008  -0.012
  0.006   0.004   0.012   0.005  -0.002   0.008   0.004   0.015
  0.010   0.007   0.020   0.008  -0.002   0.013   0.008   0.025
 -0.083   0.030   0.042  -0.016   0.067  -0.105   0.038   0.052
 -0.016   0.014   0.087  -0.137   0.008  -0.020   0.016   0.108
  0.008  -0.016   0.028   0.046  -0.101   0.009  -0.020   0.035
  0.122  -0.049  -0.061   0.021  -0.097   0.154  -0.062  -0.075
  0.021  -0.011  -0.128   0.193  -0.010   0.025  -0.012  -0.159
 -0.002   0.021  -0.043  -0.069   0.144  -0.001   0.025  -0.055
 total augmentation occupancy for first ion, spin component:           1
 15.644  -3.742  -0.223   2.621   0.136 -10.264   2.535   0.099  -1.768  -0.101  -0.347  -0.287  -0.121   0.317  -0.467   0.015
 -3.742   9.240  -1.137  -4.373  -0.420   2.535  -5.926   0.736   2.896   0.259   0.129   0.183   0.262  -0.516   0.370   0.003
 -0.223  -1.137   6.683   1.318   0.243   0.100   0.738  -4.183  -0.897  -0.141  -0.720   0.091  -0.386  -0.314   0.333  -0.014
  2.621  -4.373   1.318  12.294  -2.634  -1.774   2.907  -0.894  -7.948   1.737  -0.535  -0.332   0.377   0.696  -0.064  -0.017
  0.136  -0.420   0.243  -2.634   6.841  -0.105   0.261  -0.148   1.724  -4.315  -0.031   0.194  -0.647  -0.185   0.352  -0.012
-10.264   2.535   0.100  -1.774  -0.105   6.786  -1.728  -0.042   1.208   0.074   0.280   0.161   0.108  -0.214   0.309  -0.009
  2.535  -5.926   0.738   2.907   0.261  -1.728   3.832  -0.486  -1.946  -0.159  -0.105  -0.115  -0.181   0.336  -0.240  -0.002
  0.099   0.736  -4.183  -0.894  -0.148  -0.042  -0.486   2.637   0.616   0.089   0.463  -0.042   0.249   0.194  -0.219   0.010
 -1.768   2.896  -0.897  -7.948   1.724   1.208  -1.946   0.616   5.188  -1.148   0.408   0.192  -0.246  -0.434   0.030   0.009
 -0.101   0.259  -0.141   1.737  -4.315   0.074  -0.159   0.089  -1.148   2.737  -0.016  -0.103   0.424   0.117  -0.209   0.009
 -0.347   0.129  -0.720  -0.535  -0.031   0.280  -0.105   0.463   0.408  -0.016   1.104  -0.862   0.040   0.108  -0.314  -0.012
 -0.287   0.183   0.091  -0.332   0.194   0.161  -0.115  -0.042   0.192  -0.103  -0.862   1.048  -0.041  -0.062   0.241   0.015
 -0.121   0.262  -0.386   0.377  -0.647   0.108  -0.181   0.249  -0.246   0.424   0.040  -0.041   0.489   0.038  -0.082  -0.003
  0.317  -0.516  -0.314   0.696  -0.185  -0.214   0.336   0.194  -0.434   0.117   0.108  -0.062   0.038   0.390  -0.107  -0.004
 -0.467   0.370   0.333  -0.064   0.352   0.309  -0.240  -0.219   0.030  -0.209  -0.314   0.241  -0.082  -0.107   0.541   0.007
  0.015   0.003  -0.014  -0.017  -0.012  -0.009  -0.002   0.010   0.009   0.009  -0.012   0.015  -0.003  -0.004   0.007   0.001
 -0.005   0.017  -0.017  -0.001   0.008   0.002  -0.009   0.011  -0.001  -0.004  -0.006   0.004  -0.004  -0.001   0.009   0.000
  0.033  -0.020  -0.017   0.025  -0.006  -0.020   0.011   0.009  -0.014   0.003   0.016  -0.013   0.008   0.010  -0.012  -0.001


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


    CHARGE:  cpu time      0.6431: real time      0.6487
    FORLOC:  cpu time      0.1107: real time      0.1114
    FORNL :  cpu time      4.2877: real time      4.3254
    STRESS:  cpu time     31.2227: real time     31.9924
    FORCOR:  cpu time      0.5782: real time      0.5814
    FORHAR:  cpu time      0.1329: real time      0.1338
    MIXING:  cpu time      0.0148: real time      0.0149
    OFIELD:  cpu time      0.0000: real time      0.0000

  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   -8253.42278 -8408.63118 -8003.89430    42.94057   -30.64864   427.88936
  Hartree  3016.62105  2812.36056  3192.92188    27.86117   -34.61815    53.88499
  E(xc)   -2634.88887 -2635.95575 -2627.68283     2.05218    -4.64917    -9.64730
  Local   -2924.75533 -2558.57299 -3354.70160   -78.17486    81.18352  -461.49089
  n-local -1265.50574 -1262.98204 -1298.47390   -10.67691    18.41478    39.27711
  augment   492.86077   492.43660   498.73792     0.94189    -1.52011    -3.29730
  Kinetic  9652.50811  9636.24137  9696.82535     0.42245    -8.21112   -21.43419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      41.40620    32.88556    61.72152   -14.63351    19.95111    25.18178
  in kB      61.52756    48.86631    91.71511   -21.74467    29.64636    37.41887
  external pressure =       67.37 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
 -----------------------------------------------------------------------------------------------
   0.101E+02 0.844E+01 -.281E+01   -.791E+01 -.658E+01 0.116E+01   -.109E+01 -.867E-01 -.306E+00   0.156E-02 0.115E-02 -.277E-02
   0.406E+01 -.247E+02 -.514E+01   -.461E+01 0.210E+02 0.656E+01   0.657E+00 0.251E+01 -.679E-01   -.103E-02 -.550E-03 0.143E-02
   -.217E+02 -.174E+02 -.257E+02   0.197E+02 0.168E+02 0.234E+02   0.810E+00 0.266E+00 0.187E+01   -.240E-02 0.113E-02 -.210E-02
   0.517E+02 -.232E+01 0.590E+02   -.505E+02 0.894E+00 -.583E+02   -.461E+01 0.332E+00 -.462E+01   -.867E-03 -.334E-03 -.872E-03
   0.162E+02 0.257E+02 -.463E+01   -.153E+02 -.238E+02 0.527E+01   -.530E-01 -.375E+01 0.664E+00   -.858E-03 0.359E-02 0.199E-02
   -.184E+02 -.881E+01 -.128E+02   0.187E+02 0.106E+02 0.126E+02   0.300E+01 0.282E+01 0.219E+01   0.858E-03 0.185E-03 -.297E-02
   0.390E+01 -.399E+02 0.297E+02   -.436E+01 0.382E+02 -.274E+02   0.136E+00 0.334E+01 -.298E+01   0.655E-03 -.265E-02 0.422E-02
   0.522E+01 -.402E+01 0.951E+01   -.269E+01 0.364E+01 -.735E+01   0.921E-02 -.171E+01 -.171E+01   0.450E-02 0.149E-03 0.260E-02
   -.475E+02 0.983E+01 0.504E+01   0.467E+02 -.894E+01 -.562E+01   0.497E+01 0.195E+01 -.208E+01   -.208E-02 -.142E-03 -.187E-02
   -.546E+01 0.267E+02 0.132E+02   0.487E+01 -.279E+02 -.151E+02   0.449E+00 -.160E+01 -.242E+01   -.109E-02 -.156E-02 -.213E-02
   0.518E+00 -.941E+01 -.578E+01   0.196E+01 0.759E+01 0.668E+01   -.253E+00 0.111E+01 0.187E+01   0.149E-02 -.167E-03 0.101E-02
   0.105E+02 0.130E+02 0.334E+01   -.902E+01 -.119E+02 -.320E+01   -.280E+00 -.870E+00 0.643E+00   0.252E-02 -.505E-03 0.398E-03
   -.700E+01 -.133E+02 0.385E+02   0.806E+01 0.117E+02 -.380E+02   -.344E+00 -.106E+01 -.222E+01   0.322E-02 -.210E-02 -.932E-03
   0.223E+01 -.159E+02 0.165E+02   -.258E+01 0.136E+02 -.148E+02   0.909E+00 0.440E+00 -.242E+01   0.394E-03 -.361E-02 0.229E-02
   0.594E+01 0.256E+02 -.721E+01   -.665E+01 -.248E+02 0.767E+01   -.299E+01 -.776E+00 -.903E+00   0.775E-03 0.470E-04 0.143E-02
   0.755E+01 -.153E+02 -.944E+00   -.505E+01 0.145E+02 -.219E+00   -.122E+01 0.343E+01 -.540E+00   0.316E-02 -.187E-02 -.112E-02
   -.113E+01 -.419E+01 -.281E+02   0.423E+00 0.419E+01 0.279E+02   -.357E+00 -.294E+01 0.275E+01   -.220E-02 0.154E-02 0.218E-02
   -.139E+02 -.142E+02 -.199E+02   0.102E+02 0.134E+02 0.177E+02   0.731E+00 0.189E+01 -.643E+00   -.260E-02 -.114E-02 -.891E-03
   -.144E+02 -.320E-01 0.157E+02   0.158E+02 0.981E+00 -.141E+02   0.219E+00 0.230E+01 0.796E+00   0.286E-02 0.215E-03 0.122E-02
   0.237E+02 0.585E+01 -.145E+01   -.235E+02 -.618E+01 -.223E+00   -.955E+00 -.862E+00 0.114E+01   0.821E-04 0.119E-02 -.218E-02
   -.379E+02 -.148E+01 -.251E+02   0.383E+02 0.257E+01 0.258E+02   0.253E+01 0.976E+00 0.245E+01   0.590E-03 0.220E-02 0.156E-02
   0.125E+02 -.178E+01 -.364E+01   -.952E+01 0.323E+01 0.409E+01   -.130E+01 -.348E+00 -.125E+00   0.519E-02 0.243E-02 0.428E-03
   -.273E+02 -.191E+02 -.179E+02   0.294E+02 0.212E+02 0.186E+02   0.360E+01 0.427E+01 0.353E+01   0.311E-02 0.200E-02 -.177E-03
   0.436E+02 -.407E+02 0.952E+01   -.432E+02 0.408E+02 -.108E+02   -.414E+01 0.272E+01 -.102E+01   -.147E-02 0.246E-02 -.314E-02
   0.147E+02 -.274E+02 -.229E+02   -.155E+02 0.271E+02 0.239E+02   -.230E+00 0.263E+01 0.250E+01   -.239E-02 0.342E-02 0.272E-02
   0.244E+01 0.216E+02 -.126E+01   -.443E+01 -.203E+02 0.233E+00   -.109E+01 -.177E+01 -.118E+00   -.368E-02 -.491E-03 -.200E-02
   -.474E+01 0.429E+02 -.781E+01   0.316E+01 -.423E+02 0.589E+01   0.572E+00 -.374E+01 0.128E+01   -.145E-02 -.138E-02 0.153E-02
   0.421E+02 0.400E+01 -.126E+02   -.415E+02 -.322E+01 0.123E+02   -.272E+01 0.923E+00 0.233E+00   -.147E-02 -.663E-03 -.399E-03
   -.721E+01 0.395E+02 0.711E+01   0.593E+01 -.405E+02 -.909E+01   0.355E+00 -.393E+01 -.223E+01   -.983E-03 -.331E-02 -.373E-02
   -.261E+02 0.763E+01 -.227E+02   0.237E+02 -.746E+01 0.221E+02   0.309E+01 -.117E+01 0.676E+00   -.525E-02 -.837E-03 0.594E-03
   0.351E+02 -.987E+01 0.297E+02   -.332E+02 0.102E+02 -.254E+02   -.338E+01 0.708E+00 -.417E+00   0.540E-03 -.208E-02 0.380E-02
   -.738E+01 0.235E+02 -.162E+02   0.738E+01 -.221E+02 0.144E+02   0.347E+01 -.280E+01 0.626E+00   -.164E-03 0.410E-03 -.141E-02
   -.506E+01 0.240E+02 -.460E+02   0.789E+00 -.270E+02 0.471E+02   0.461E+01 0.158E+01 0.261E+00   -.140E-03 -.264E-02 0.216E-02
   0.250E+02 -.997E+01 -.771E+01   -.187E+02 0.188E+01 0.131E+02   -.890E+01 0.895E+01 -.628E+01   0.359E-02 -.690E-02 0.618E-02
   -.367E+01 -.306E+02 0.318E+02   0.106E+02 0.341E+02 -.466E+02   -.640E+01 -.398E+01 0.131E+02   0.413E-02 -.136E-02 -.580E-02
   -.158E+02 0.205E+02 -.105E+01   0.193E+02 -.308E+02 0.661E+01   -.309E+01 0.100E+02 -.611E+01   -.159E-02 0.401E-03 0.485E-02
   0.103E+02 0.691E+02 0.184E+02   -.516E+01 -.841E+02 -.254E+02   -.712E+01 0.128E+02 0.461E+01   0.153E-02 -.662E-02 -.716E-02
   -.273E+02 0.221E+02 -.257E+02   0.373E+02 -.233E+02 0.289E+02   -.940E+01 0.999E+00 -.140E+01   0.193E-02 0.535E-02 -.482E-02
   -.634E+01 -.366E+02 -.541E+02   0.497E+01 0.393E+02 0.553E+02   0.113E+01 -.672E+00 -.176E-01   -.190E-02 0.502E-02 0.285E-02
   -.862E+01 0.534E+02 -.332E+02   0.198E+02 -.529E+02 0.349E+02   -.110E+02 -.103E+01 0.102E+01   0.292E-02 -.314E-02 0.723E-03
   0.289E+02 0.497E+02 0.469E+02   -.238E+02 -.504E+02 -.521E+02   -.534E+01 -.414E+00 0.320E+01   0.219E-02 -.807E-03 0.309E-02
   0.347E+02 0.115E+02 0.504E+02   -.286E+02 -.662E+01 -.570E+02   -.745E+01 -.562E+01 0.582E+01   0.331E-02 0.219E-02 -.443E-03
   -.266E+01 -.310E+02 0.326E+01   0.873E+01 0.293E+02 -.387E+01   -.617E+01 0.106E+01 -.669E+00   0.394E-02 -.907E-02 -.976E-03
   -.239E+02 0.852E+00 -.109E+02   0.253E+02 0.103E+02 0.809E+01   -.321E+01 -.109E+02 0.159E+01   -.166E-02 0.724E-02 -.607E-02
   -.423E+02 0.613E+02 0.229E+02   0.502E+02 -.729E+02 -.296E+02   -.868E+01 0.894E+01 0.697E+01   0.204E-02 -.265E-02 -.183E-02
   -.312E+02 0.215E+02 0.783E+00   0.406E+02 -.305E+02 0.213E+01   -.103E+02 0.833E+01 -.108E+01   0.105E-01 -.463E-02 0.562E-03
   0.214E+02 0.210E+02 0.446E+01   -.320E+02 -.190E+02 -.122E+00   0.913E+01 -.114E+01 -.331E+01   -.234E-02 -.479E-03 -.306E-03
   -.115E+01 0.266E+02 0.271E+01   0.756E+01 -.217E+02 0.770E+01   -.819E+01 -.704E+01 -.128E+02   0.364E-02 0.252E-02 0.678E-02
   -.312E+02 0.396E+02 -.352E+02   0.424E+02 -.427E+02 0.309E+02   -.126E+02 0.169E+01 0.646E+01   0.312E-02 0.134E-02 0.105E-02
   -.515E+02 -.104E+02 0.949E+01   0.606E+02 0.524E+01 -.168E+02   -.858E+01 0.706E+01 0.725E+01   0.918E-03 0.888E-03 0.189E-02
   -.333E+02 -.178E+02 -.734E+01   0.409E+02 0.124E+02 0.555E+01   -.799E+01 0.680E+01 0.163E+01   0.316E-02 -.164E-02 0.259E-02
   -.209E+02 -.295E+02 -.476E+02   0.286E+02 0.340E+02 0.480E+02   -.791E+01 -.422E+01 0.141E+01   0.906E-02 -.145E-02 0.679E-03
   0.612E+01 0.632E+01 -.494E+01   -.371E+01 -.561E+01 0.839E+01   -.256E+01 -.967E+00 -.396E+01   0.378E-02 -.823E-02 0.169E-02
   -.123E+02 0.328E+02 -.123E+02   0.592E+01 -.437E+02 0.113E+02   0.755E+01 0.115E+02 0.118E+01   -.925E-03 -.668E-02 -.148E-02
   0.193E+02 -.316E+02 -.634E+01   -.216E+02 0.291E+02 0.641E+01   0.278E+00 0.507E+01 0.974E+00   0.430E-02 0.740E-03 -.248E-02
   -.145E+02 0.316E+02 -.298E+02   0.149E+02 -.369E+02 0.226E+02   -.530E+00 0.493E+01 0.810E+01   -.211E-02 -.539E-02 0.155E-02
   0.230E+02 0.223E+02 0.171E+02   -.323E+02 -.255E+02 -.102E+02   0.833E+01 0.367E+01 -.841E+01   -.146E-02 0.281E-02 0.421E-02
   -.431E+02 -.263E+02 0.115E+02   0.449E+02 0.296E+02 -.850E+01   0.467E+00 -.409E+01 -.236E+01   -.473E-03 0.270E-03 0.419E-03
   -.528E+02 -.132E+02 -.136E+02   0.659E+02 0.150E+02 0.146E+02   -.130E+02 -.151E+01 -.130E+01   0.609E-02 -.429E-03 0.361E-02
   0.105E+02 -.441E+01 -.172E+01   -.219E+02 0.507E+01 0.269E+01   0.965E+01 -.649E+00 0.212E-01   -.287E-02 -.191E-02 0.728E-03
   0.206E+02 -.120E+02 0.188E+02   -.228E+02 0.706E+00 -.133E+02   0.220E+01 0.966E+01 -.508E+01   0.427E-03 -.476E-02 0.218E-02
   -.220E+02 0.161E+02 -.740E+01   0.187E+02 -.269E+02 -.421E+01   0.226E+01 0.584E+01 0.938E+01   -.365E-02 -.153E-02 -.502E-02
   -.103E+02 0.402E+02 -.129E+02   0.153E+02 -.461E+02 0.147E+02   -.653E+01 0.444E+01 -.193E+01   0.258E-02 -.568E-02 0.122E-02
   0.919E+01 -.153E+02 -.885E+01   -.145E+02 0.822E+01 0.108E+02   0.733E+01 0.693E+01 -.304E+00   -.114E-03 -.410E-02 0.158E-02
   0.434E+01 -.585E+02 -.383E+01   -.153E+00 0.668E+02 0.467E+01   -.360E+01 -.640E+01 -.173E+01   0.398E-02 0.529E-02 0.322E-02
   -.268E+02 0.159E+02 -.243E+01   0.382E+02 -.106E+02 0.610E+01   -.981E+01 -.801E+01 -.476E+01   0.403E-02 -.324E-02 -.870E-03
   -.202E+02 0.101E+02 0.139E+02   0.269E+02 -.614E+01 -.127E+02   -.696E+01 -.628E+01 -.145E+01   0.187E-02 0.333E-02 0.255E-02
   -.351E+02 -.152E+02 0.198E+02   0.295E+02 0.178E+02 -.212E+02   0.788E+01 -.252E+01 0.224E+01   -.235E-02 0.223E-02 -.834E-02
   -.170E+02 -.174E+02 -.713E+01   0.158E+02 0.254E+02 0.705E+01   0.178E+01 -.854E+01 0.118E+01   0.656E-03 0.363E-02 -.203E-02
   -.169E+02 -.281E+02 -.103E+02   0.138E+02 0.309E+02 0.954E+01   0.330E+01 -.108E+01 0.436E+00   -.388E-02 0.391E-02 -.581E-03
   -.319E+02 0.661E+02 -.266E+02   0.340E+02 -.740E+02 0.234E+02   -.122E+01 0.446E+01 0.375E+01   -.240E-03 -.383E-05 -.982E-03
   0.215E+02 -.537E+02 0.264E+00   -.297E+02 0.647E+02 0.614E+01   0.833E+01 -.960E+01 -.773E+01   -.459E-02 0.214E-02 0.107E-02
   0.707E+01 -.685E+01 0.301E+02   -.117E+02 -.310E+01 -.352E+02   0.510E+01 0.113E+02 0.634E+01   -.290E-02 -.993E-03 -.947E-03
   0.182E+02 0.223E+02 -.145E+02   -.361E+02 -.225E+02 0.206E+02   0.166E+02 -.966E+00 -.483E+01   -.792E-02 -.351E-02 -.588E-03
   -.737E+01 -.204E+02 0.484E+02   0.295E+01 0.366E+02 -.428E+02   0.714E+01 -.147E+02 -.750E+01   0.192E-03 0.124E-02 0.427E-02
   -.377E+02 0.477E+01 0.220E+02   0.539E+02 -.109E+02 -.273E+02   -.155E+02 0.504E+01 0.528E+01   0.345E-02 -.999E-03 -.362E-02
   0.190E+02 0.169E+02 -.399E+02   -.138E+02 -.125E+02 0.409E+02   -.721E+01 -.568E+01 0.400E+01   0.110E-02 0.450E-02 -.417E-02
   0.597E+02 -.191E+02 0.176E+02   -.672E+02 0.170E+02 -.151E+02   0.637E+01 0.299E+01 -.442E+01   -.135E-02 0.335E-02 0.411E-02
   0.199E+02 0.251E+02 -.970E+01   -.279E+02 -.299E+02 0.190E+02   0.852E+01 0.579E+01 -.889E+01   -.433E-02 0.370E-02 0.313E-02
   0.354E+02 0.628E+02 -.374E+02   -.329E+02 -.639E+02 0.346E+02   -.329E+01 -.195E+01 0.446E+01   0.323E-02 0.110E-03 0.194E-02
   0.566E+02 -.385E+02 0.551E+01   -.686E+02 0.400E+02 -.884E+01   0.106E+02 0.392E+00 -.306E+00   -.755E-02 0.432E-02 -.512E-02
   -.121E+02 -.481E+02 0.561E+01   0.634E+01 0.507E+02 -.352E+01   0.641E+01 -.107E+01 -.183E+01   -.862E-02 0.177E-02 -.864E-03
   -.997E+01 0.310E+02 0.333E+02   0.101E+01 -.317E+02 -.309E+02   0.905E+01 0.973E+00 -.255E+01   -.387E-02 0.246E-02 -.629E-03
   0.151E+02 -.222E+02 0.219E+01   -.174E+02 0.255E+02 -.148E+01   0.317E+01 -.125E+01 -.442E+00   0.364E-02 0.665E-03 -.131E-03
   0.595E+02 -.659E+02 0.305E+02   -.627E+02 0.677E+02 -.353E+02   0.179E+01 0.129E+01 0.369E+01   -.172E-02 0.374E-02 -.319E-02
   -.347E+00 0.865E+01 -.146E+02   -.708E+01 -.325E+01 0.138E+02   0.798E+01 -.547E+01 0.140E+01   -.394E-02 0.585E-03 -.262E-02
   0.225E+02 -.773E+01 0.108E+01   -.273E+02 0.142E+02 -.743E+00   0.503E+01 -.669E+01 0.833E-02   -.475E-02 0.316E-03 -.222E-02
   0.317E+02 -.173E+02 -.182E+02   -.347E+02 0.291E+02 0.154E+02   0.775E+00 -.104E+02 0.591E+01   0.168E-02 0.782E-02 0.400E-03
   -.265E+01 -.175E+01 0.343E+01   -.394E+01 0.247E+01 0.659E+01   0.878E+01 0.885E+00 -.886E+01   -.565E-02 -.422E-02 0.131E-02
   0.324E+02 -.458E+02 -.321E+01   -.382E+02 0.483E+02 0.125E+01   0.637E+01 -.607E+00 0.167E+01   -.671E-02 -.470E-02 0.297E-02
   0.545E+01 0.548E+01 -.338E+02   -.119E+02 -.531E+01 0.310E+02   0.704E+01 -.901E+00 0.436E+01   -.220E-02 0.422E-02 0.212E-02
   -.930E+01 -.328E+02 0.449E+02   0.926E+01 0.436E+02 -.464E+02   0.170E+01 -.111E+02 0.159E+01   -.171E-02 0.373E-02 -.197E-02
   0.460E+01 0.430E+01 -.478E+01   0.250E+01 -.372E+01 0.299E+01   -.784E+01 0.120E+00 0.773E+00   -.373E-02 0.570E-02 0.195E-02
   0.362E+02 0.616E+01 0.237E+02   -.358E+02 0.467E+01 -.242E+02   -.964E+00 -.131E+02 -.474E+00   -.139E-02 0.560E-03 -.108E-02
   -.143E+00 -.255E+02 0.636E+01   0.313E+01 0.202E+02 -.533E+01   -.366E+01 0.589E+01 -.209E+01   -.420E-02 0.169E-02 -.974E-03
   -.130E+01 -.454E+02 0.490E+02   -.336E+01 0.478E+02 -.506E+02   0.612E+01 -.656E+00 -.116E+01   0.247E-02 0.346E-02 -.478E-02
 -----------------------------------------------------------------------------------------------
   0.218E+02 -.520E+01 -.456E+01   0.306E-12 0.426E-13 0.568E-13   -.218E+02 0.521E+01 0.452E+01   -.181E-02 0.419E-02 -.174E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.16858      7.34992     -8.61424         1.580909      1.743569     -2.274193
      9.56075      2.36192     -4.06759         0.082770     -1.714994      1.576682
      9.08318      0.36359     -1.53137        -1.590152     -0.292693     -0.780380
     10.48296      2.53529     -8.68474        -2.785418     -1.079558     -3.311421
      9.91924      0.10479     -6.55475         0.832840     -1.339498      1.166484
      8.76860      5.41632     -1.21479         2.863292      4.222905      1.664225
      9.78784      5.18581     -6.20973        -0.324293      1.126582     -0.277481
      4.49886      2.37514     -3.95473         2.713567     -1.953741      0.742687
      1.77491      4.81214     -3.77570         3.461567      2.619996     -2.356652
      1.35882      3.26380     -0.98597        -0.433422     -2.559668     -4.006829
      5.34832      2.45621     -9.44997         2.576183     -1.048731      2.553559
      2.67977      5.33962     -8.87517         1.268597      0.434576      0.760837
      5.08106      7.89762     -8.95181         0.870661     -2.665735     -1.476307
      2.54343      7.96028     -6.54474         0.384666     -2.065252     -0.295599
      5.07252      5.52124     -6.33373        -3.339572      0.283930     -0.265899
      4.07568      7.34367     -3.64800         1.568222      2.245414     -1.719557
      2.23620     10.22916     -4.33430        -1.097121     -2.603108      2.379267
      1.53690      8.10586     -1.35299        -3.335830      0.744379     -2.826941
      3.69128      5.41657     -1.10692         1.605429      3.080642      2.366244
      2.72468      0.09732     -9.22176        -0.518960     -1.127958     -0.754444
      2.49587      2.89133     -6.69292         2.642565      1.998095      2.834524
      4.75287      0.30932     -6.71628         2.077281      1.326968      0.323342
      3.78250      0.17619     -1.48204         5.292232      5.836548      3.741637
      8.32237      9.97287     -9.55475        -3.143426      2.373314     -2.470842
      7.06732      9.83704     -4.39267        -0.992349      1.951153      3.290303
      7.91374      5.04988     -9.27754        -3.009336     -0.202389     -1.083436
      7.28764      2.82479     -6.65104        -1.226686     -2.442486     -0.734020
      7.21885      4.99889     -3.92330        -1.721146      1.617177     -0.230095
      6.52495      2.96080     -1.21547        -1.199484     -4.482583     -4.026121
      7.51279      8.01067     -6.93611         0.089857     -0.923084     -0.119643
      9.60938      7.68019     -3.94365        -0.783543      0.888490      4.183444
      6.59354      7.94314     -1.59299         3.005103     -0.895005     -1.283395
     10.12719      6.98137     -1.98458         0.334636     -1.360953      1.399730
      1.26810      6.39822     -7.13188        -2.640333      0.845992     -0.870145
     11.46023      6.56348     -9.67267         0.492685     -0.440421     -1.699194
     11.31172      1.51464     -7.19505         0.384035     -0.207446     -0.543495
      8.09987      4.02806     -2.21415        -1.982881     -2.221429     -2.322843
     10.38679      1.81046     -2.34830         0.562807     -0.219025      1.788916
     10.77439      0.91495     -4.89956        -0.248029      2.019560      1.150579
      9.38537      3.88539    -10.22617         0.132855     -0.468154      2.740702
      8.90289      3.73971     -7.32853        -0.230879     -1.074762     -1.957028
      1.90245      1.92614     -9.78538        -1.352183     -0.734879     -0.756375
     10.56567      6.16965     -4.48995        -0.092671     -0.579726     -1.269733
      3.45696      3.76129     -4.84867        -1.816639      0.257829     -1.236630
      2.91579      4.05924     -2.23370        -0.803786     -2.717697      0.320799
      5.49514      1.44898     -2.50673        -0.901990     -0.675533      1.833214
      0.13858      4.37310     -0.14812        -1.458060      0.955240      1.037554
      4.39279      4.43463     -9.87579        -1.773241     -2.116988     -2.369116
      3.83180      4.22276     -7.57406        -1.450490     -1.361584      2.143579
      6.14289      1.31287     -7.68671         0.508066      1.907163     -0.073107
      6.74060      1.24529    -10.15236        -0.331872      1.376228     -0.150667
      5.80653      1.23799     -5.21286        -0.193614      0.282229      1.867514
      3.74482      6.68417     -7.80590        -0.145720     -0.266780     -0.506027
      3.00237      6.40546     -5.25777         1.208241      0.488375      0.174676
      3.95333      9.03051     -7.78159        -2.030359      2.533156      1.042504
      6.07491      6.81238     -7.39887        -0.129123     -0.400258      0.839057
      1.10013      8.86333     -5.60176        -1.068703      0.412450     -1.483275
      6.22998      6.35840     -9.83448         2.261015     -0.754642      0.645466
      3.64096      8.91835     -5.08671         0.105041      0.346060     -0.337467
      2.69436      6.44253     -2.62518        -1.799170      0.009736      0.995890
      2.21884      6.94584     -0.02793         0.088284     -1.608053      0.483554
      3.05563      9.14313     -2.43192        -0.990533     -4.914405     -2.235406
      5.14580      6.61850     -2.00795        -1.503271     -1.468584     -0.064625
      0.22242      9.47976     -0.59347         2.056466     -0.162484      1.620088
      0.83083      8.81926     -3.18911         0.593090      1.881042     -0.886060
      5.46538      6.42376     -4.61815         1.678619     -2.711113     -1.094144
      4.42296      9.69077    -10.15129        -0.261744     -2.358766     -0.301686
     11.41831      9.09345     -8.30097         2.290896      0.149894      0.781978
      3.71626      1.61175     -8.21115         0.551390     -0.603132      1.088908
      3.21647      1.11010     -5.65827         0.216763      1.703785     -0.328377
      0.95705      3.96527     -5.40215         0.928105     -3.363280      0.553794
      3.01838      1.22141     -3.03139         0.138804      1.332278     -1.323304
      2.50079      1.66386     -0.60185         0.508906      1.307199      1.216329
     10.55008      4.20576     -2.71857        -1.326271     -1.194678      1.270231
     11.23678      3.98269     -7.72651         2.712553      1.409570     -1.904224
      7.75800      8.74016     -0.00630         0.780616     -1.078433     -0.072023
      9.06406      8.90624     -8.06018        -2.007027     -1.346025      4.957937
      8.54064      1.27758     -5.57043        -1.094579      0.916799     -1.867861
      6.05339      3.91896     -5.67068         0.531987      1.013495      0.451164
      8.64776      4.07040     -4.91687        -0.700674     -3.088293      1.611188
      8.25147      1.05521     -3.10583        -1.324284      1.929429     -3.640607
      7.58420      1.12452     -0.46764         0.610696      1.590037      0.265549
      5.04466      3.93044     -0.45120         0.077934      0.203681     -0.172546
      5.79818      3.67522     -3.11783         0.809625      2.016564      0.268915
      9.37678      0.84273     -8.25031        -1.338378      3.142603     -1.039176
      6.55078      3.80037     -8.31079         0.541589     -0.073200      0.604591
      7.20203      6.28983     -0.23740         0.243344     -0.183611      0.341524
      5.59788      9.42205     -1.18549        -2.213394      1.398985      3.139973
      8.56958      6.23474     -7.94178         2.178742      1.596364      1.157702
      8.01189      6.18309     -5.53701         0.600382      1.909811     -0.287413
      6.25852      9.30204     -6.20725         0.549183     -0.725245      1.556118
      6.64931      8.99787     -8.67070         1.653858     -0.289005      0.130305
      8.61642      8.86599     -5.30460        -0.747865      0.704751     -1.017049
      7.92656      6.57976     -2.80962        -0.572431     -2.290357     -1.054984
      8.26866      8.98956     -2.55828        -0.669840      0.591845     -1.059312
      5.76462      8.59857     -3.36305         1.453818      1.729537     -2.846110
 -----------------------------------------------------------------------------------
    total drift:                                0.009830      0.016753     -0.043235


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2755.42833306 eV

  energy  without entropy=    -2755.42833306  energy(sigma->0) =    -2755.42833306



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


    POTLOK:  cpu time      0.7643: real time      0.7690


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


     LOOP+:  cpu time    480.6909: real time    487.3090
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   162804. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      30253. 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):      486.118
                            User time (sec):      466.843
                          System time (sec):       19.274
                         Elapsed time (sec):      494.001

                   Maximum memory used (kb):      410144.
                   Average memory used (kb):          N/A

                          Minor page faults:       572434
                          Major page faults:         4183
                 Voluntary context switches:         7026
