 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.26  14:13:41
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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=           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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  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=           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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 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  0.000  0.000  0.748-  64 1.09 104 1.16
   2  0.000  0.000  0.360-  73 1.09 115 1.16
   3  0.250  0.500  0.392-  74 1.09 110 1.16
   4  0.500  0.000  0.381-  78 1.09 113 1.16
   5  0.750  0.500  0.413-  79 1.09 125 1.16
   6  0.750  0.500  0.716-  75 1.09 103 1.16
   7  0.000  0.000  0.403-  95 1.09 111 1.16
   8  0.250  0.500  0.435-  84 1.09 127 1.16
   9  0.250  0.500  0.651-  80 1.09  98 1.16
  10  0.500  0.000  0.424-  88 1.09 116 1.16
  11  0.750  0.500  0.457-  89 1.09 141 1.16
  12  0.000  0.000  0.446-  92 1.09 126 1.16
  13  0.250  0.500  0.478-  69 1.09 139 1.16
  14  0.250  0.500  0.694-  90 1.09 101 1.16
  15  0.000  0.000  0.619-  96 1.09 128 1.16
  16  0.000  0.000  0.662-  91 1.09 106 1.16
  17  0.750  0.500  0.500-  58 1.09 108 1.16
  18  0.000  0.000  0.489-  51 1.09 140 1.16
  19  0.250  0.500  0.521-  52 1.09 135 1.16
  20  0.500  0.000  0.511-  56 1.09 138 1.16
  21  0.750  0.500  0.543-  57 1.09 133 1.16
  22  0.750  0.500  0.673-  53 1.09 100 1.16
  23  0.500  0.000  0.640-  49 1.09 143 1.16
  24  0.000  0.000  0.532-  60 1.09 136 1.16
  25  0.250  0.500  0.565-  61 1.09 131 1.16
  26  0.250  0.500  0.608-  54 1.09 109 1.16
  27  0.000  0.000  0.575-  50 1.09 132 1.16
  28  0.500  0.000  0.554-  65 1.09 134 1.16
  29  0.750  0.500  0.586-  66 1.09 129 1.16
  30  0.500  0.000  0.467-  82 1.09 142 1.16
  31  0.500  0.000  0.597-  93 1.09 130 1.16
  32  0.500  0.000  0.683-  76 1.09  99 1.16
  33  0.250  0.500  0.306-  94 1.09 118 1.16
  34  0.750  0.500  0.327-  85 1.09 117 1.16
  35  0.750  0.500  0.284-  67 1.09 120 1.16
  36  0.500  0.000  0.770-  68 1.09 137 1.16
  37  0.000  0.000  0.316-  77 1.09 119 1.16
  38  0.500  0.000  0.727-  59 1.09 102 1.16
  39  0.250  0.500  0.349-  72 1.09 114 1.16
  40  0.750  0.500  0.629-  86 1.09 107 1.16
  41  0.500  0.000  0.295-  87 1.09 121 1.16
  42  0.750  0.500  0.370-  71 1.09 112 1.16
  43  0.250  0.500  0.262-  63 1.09 122 1.16
  44  0.250  0.500  0.737-  83 1.09 105 1.16
  45  0.000  0.000  0.705-  81 1.09  97 1.16
  46  0.500  0.000  0.338-  55 1.09 124 1.16
  47  0.000  0.000  0.273-  70 1.09 123 1.16
  48  0.750  0.500  0.759-  62 1.09 144 1.16
  49  0.500  0.000  0.651-  23 1.09
  50  0.000  0.000  0.587-  27 1.09
  51  0.000  0.000  0.500-  18 1.09
  52  0.250  0.500  0.533-  19 1.09
  53  0.750  0.500  0.684-  22 1.09
  54  0.250  0.500  0.619-  26 1.09
  55  0.500  0.000  0.349-  46 1.09
  56  0.500  0.000  0.522-  20 1.09
  57  0.750  0.500  0.554-  21 1.09
  58  0.750  0.500  0.511-  17 1.09
  59  0.500  0.000  0.738-  38 1.09
  60  0.000  0.000  0.543-  24 1.09
  61  0.250  0.500  0.576-  25 1.09
  62  0.750  0.500  0.770-  48 1.09
  63  0.250  0.500  0.273-  43 1.09
  64  0.000  0.000  0.759-   1 1.09
  65  0.500  0.000  0.565-  28 1.09
  66  0.750  0.500  0.597-  29 1.09
  67  0.750  0.500  0.295-  35 1.09
  68  0.500  0.000  0.781-  36 1.09
  69  0.250  0.500  0.489-  13 1.09
  70  0.000  0.000  0.284-  47 1.09
  71  0.750  0.500  0.381-  42 1.09
  72  0.250  0.500  0.360-  39 1.09
  73  0.000  0.000  0.371-   2 1.09
  74  0.250  0.500  0.403-   3 1.09
  75  0.750  0.500  0.727-   6 1.09
  76  0.500  0.000  0.694-  32 1.09
  77  0.000  0.000  0.327-  37 1.09
  78  0.500  0.000  0.392-   4 1.09
  79  0.750  0.500  0.425-   5 1.09
  80  0.250  0.500  0.662-   9 1.09
  81  0.000  0.000  0.716-  45 1.09
  82  0.500  0.000  0.479-  30 1.09
  83  0.250  0.500  0.748-  44 1.09
  84  0.250  0.500  0.446-   8 1.09
  85  0.750  0.500  0.338-  34 1.09
  86  0.750  0.500  0.640-  40 1.09
  87  0.500  0.000  0.306-  41 1.09
  88  0.500  0.000  0.435-  10 1.09
  89  0.750  0.500  0.468-  11 1.09
  90  0.250  0.500  0.705-  14 1.09
  91  0.000  0.000  0.673-  16 1.09
  92  0.000  0.000  0.457-  12 1.09
  93  0.500  0.000  0.608-  31 1.09
  94  0.250  0.500  0.317-  33 1.09
  95  0.000  0.000  0.414-   7 1.09
  96  0.000  0.000  0.630-  15 1.09
  97  0.000  0.000  0.693-  45 1.16
  98  0.250  0.500  0.639-   9 1.16
  99  0.500  0.000  0.672-  32 1.16
 100  0.750  0.500  0.661-  22 1.16
 101  0.250  0.500  0.682-  14 1.16
 102  0.500  0.000  0.715-  38 1.16
 103  0.750  0.500  0.704-   6 1.16
 104  0.000  0.000  0.736-   1 1.16
 105  0.250  0.500  0.726-  44 1.16
 106  0.000  0.000  0.650-  16 1.16
 107  0.750  0.500  0.618-  40 1.16
 108  0.750  0.500  0.488-  17 1.16
 109  0.250  0.500  0.596-  26 1.16
 110  0.250  0.500  0.380-   3 1.16
 111  0.000  0.000  0.391-   7 1.16
 112  0.750  0.500  0.359-  42 1.16
 113  0.500  0.000  0.369-   4 1.16
 114  0.250  0.500  0.337-  39 1.16
 115  0.000  0.000  0.348-   2 1.16
 116  0.500  0.000  0.412-  10 1.16
 117  0.750  0.500  0.315-  34 1.16
 118  0.250  0.500  0.294-  33 1.16
 119  0.000  0.000  0.305-  37 1.16
 120  0.750  0.500  0.272-  35 1.16
 121  0.500  0.000  0.283-  41 1.16
 122  0.250  0.500  0.251-  43 1.16
 123  0.000  0.000  0.261-  47 1.16
 124  0.500  0.000  0.326-  46 1.16
 125  0.750  0.500  0.402-   5 1.16
 126  0.000  0.000  0.434-  12 1.16
 127  0.250  0.500  0.423-   8 1.16
 128  0.000  0.000  0.607-  15 1.16
 129  0.750  0.500  0.574-  29 1.16
 130  0.500  0.000  0.585-  31 1.16
 131  0.250  0.500  0.553-  25 1.16
 132  0.000  0.000  0.564-  27 1.16
 133  0.750  0.500  0.531-  21 1.16
 134  0.500  0.000  0.542-  28 1.16
 135  0.250  0.500  0.510-  19 1.16
 136  0.000  0.000  0.520-  24 1.16
 137  0.500  0.000  0.758-  36 1.16
 138  0.500  0.000  0.499-  20 1.16
 139  0.250  0.500  0.466-  13 1.16
 140  0.000  0.000  0.477-  18 1.16
 141  0.750  0.500  0.445-  11 1.16
 142  0.500  0.000  0.456-  30 1.16
 143  0.500  0.000  0.628-  23 1.16
 144  0.750  0.500  0.747-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     9.5664999196
 COS(beta)  =    -0.0056516021
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -0.4914599915,   0.0000000000,  86.9580219943)


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  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


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  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    3759.8474

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.748102368
     1.000000000  0.000000000  0.359522616
     0.250000000  0.500000000  0.391904262
     0.500000000  0.000000000  0.381110380
     0.750000000  0.500000000  0.413492026
     0.750000000  0.500000000  0.715720722
     1.000000000  0.000000000  0.402698144
     0.250000000  0.500000000  0.435079790
     0.250000000  0.500000000  0.650957430
     0.500000000  0.000000000  0.424285908
     0.750000000  0.500000000  0.456667554
     1.000000000  0.000000000  0.445873672
     0.250000000  0.500000000  0.478255318
     0.250000000  0.500000000  0.694132958
     1.000000000  0.000000000  0.618575784
     1.000000000  0.000000000  0.661751312
     0.750000000  0.500000000  0.499843082
     1.000000000  0.000000000  0.489049200
     0.250000000  0.500000000  0.521430846
     0.500000000  0.000000000  0.510636964
     0.750000000  0.500000000  0.543018610
     0.750000000  0.500000000  0.672545194
     0.500000000  0.000000000  0.640163548
     1.000000000  0.000000000  0.532224728
     0.250000000  0.500000000  0.564606374
     0.250000000  0.500000000  0.607781902
     1.000000000  0.000000000  0.575400256
     0.500000000  0.000000000  0.553812492
     0.750000000  0.500000000  0.586194138
     0.500000000  0.000000000  0.467461436
     0.500000000  0.000000000  0.596988020
     0.500000000  0.000000000  0.683339076
     0.250000000  0.500000000  0.305553206
     0.750000000  0.500000000  0.327140970
     0.750000000  0.500000000  0.283965442
     0.500000000  0.000000000  0.769690132
     1.000000000  0.000000000  0.316347088
     0.500000000  0.000000000  0.726514604
     0.250000000  0.500000000  0.348728734
     0.750000000  0.500000000  0.629369666
     0.500000000  0.000000000  0.294759324
     0.750000000  0.500000000  0.370316498
     0.250000000  0.500000000  0.262377678
     0.250000000  0.500000000  0.737308486
     1.000000000  0.000000000  0.704926840
     0.500000000  0.000000000  0.337934852
     1.000000000  0.000000000  0.273171560
     0.750000000  0.500000000  0.758896250
     0.500000000  0.000000000  0.651271266
     1.000000000  0.000000000  0.586507974
     1.000000000  0.000000000  0.500156918
     0.250000000  0.500000000  0.532538564
     0.750000000  0.500000000  0.683652912
     0.250000000  0.500000000  0.618889620
     0.500000000  0.000000000  0.349042570
     0.500000000  0.000000000  0.521744682
     0.750000000  0.500000000  0.554126328
     0.750000000  0.500000000  0.510950800
     0.500000000  0.000000000  0.737622322
     1.000000000  0.000000000  0.543332446
     0.250000000  0.500000000  0.575714092
     0.750000000  0.500000000  0.770003968
     0.250000000  0.500000000  0.273485396
     1.000000000  0.000000000  0.759210086
     0.500000000  0.000000000  0.564920210
     0.750000000  0.500000000  0.597301856
     0.750000000  0.500000000  0.295073160
     0.500000000  0.000000000  0.780797850
     0.250000000  0.500000000  0.489363036
     1.000000000  0.000000000  0.284279278
     0.750000000  0.500000000  0.381424216
     0.250000000  0.500000000  0.359836452
     1.000000000  0.000000000  0.370630334
     0.250000000  0.500000000  0.403011980
     0.750000000  0.500000000  0.726828440
     0.500000000  0.000000000  0.694446794
     1.000000000  0.000000000  0.327454806
     0.500000000  0.000000000  0.392218098
     0.750000000  0.500000000  0.424599744
     0.250000000  0.500000000  0.662065148
     1.000000000  0.000000000  0.716034558
     0.500000000  0.000000000  0.478569154
     0.250000000  0.500000000  0.748416204
     0.250000000  0.500000000  0.446187508
     0.750000000  0.500000000  0.338248688
     0.750000000  0.500000000  0.640477384
     0.500000000  0.000000000  0.305867042
     0.500000000  0.000000000  0.435393626
     0.750000000  0.500000000  0.467775272
     0.250000000  0.500000000  0.705240676
     1.000000000  0.000000000  0.672859030
     1.000000000  0.000000000  0.456981390
     0.500000000  0.000000000  0.608095738
     0.250000000  0.500000000  0.316660924
     1.000000000  0.000000000  0.413805862
     1.000000000  0.000000000  0.629683502
     1.000000000  0.000000000  0.693132764
     0.250000000  0.500000000  0.639163354
     0.500000000  0.000000000  0.671545000
     0.750000000  0.500000000  0.660751118
     0.250000000  0.500000000  0.682338882
     0.500000000  0.000000000  0.714720528
     0.750000000  0.500000000  0.703926646
     1.000000000  0.000000000  0.736308292
     0.250000000  0.500000000  0.725514410
     1.000000000  0.000000000  0.649957236
     0.750000000  0.500000000  0.617575590
     0.750000000  0.500000000  0.488049006
     0.250000000  0.500000000  0.595987826
     0.250000000  0.500000000  0.380110186
     1.000000000  0.000000000  0.390904068
     0.750000000  0.500000000  0.358522422
     0.500000000  0.000000000  0.369316304
     0.250000000  0.500000000  0.336934658
     1.000000000  0.000000000  0.347728540
     0.500000000  0.000000000  0.412491832
     0.750000000  0.500000000  0.315346894
     0.250000000  0.500000000  0.293759130
     1.000000000  0.000000000  0.304553012
     0.750000000  0.500000000  0.272171366
     0.500000000  0.000000000  0.282965248
     0.250000000  0.500000000  0.250583602
     1.000000000  0.000000000  0.261377484
     0.500000000  0.000000000  0.326140776
     0.750000000  0.500000000  0.401697950
     1.000000000  0.000000000  0.434079596
     0.250000000  0.500000000  0.423285714
     1.000000000  0.000000000  0.606781708
     0.750000000  0.500000000  0.574400062
     0.500000000  0.000000000  0.585193944
     0.250000000  0.500000000  0.552812298
     1.000000000  0.000000000  0.563606180
     0.750000000  0.500000000  0.531224534
     0.500000000  0.000000000  0.542018416
     0.250000000  0.500000000  0.509636770
     1.000000000  0.000000000  0.520430652
     0.500000000  0.000000000  0.757896056
     0.500000000  0.000000000  0.498842888
     0.250000000  0.500000000  0.466461242
     1.000000000  0.000000000  0.477255124
     0.750000000  0.500000000  0.444873478
     0.500000000  0.000000000  0.455667360
     0.500000000  0.000000000  0.628369472
     0.750000000  0.500000000  0.747102174

  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
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011499802     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.011499802

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =    144
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13941
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  972
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1944
   support grid    NGXF=   180 NGYF=   96 NGZF= 1944
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.86 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 11.64240.57*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   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  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.189E-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 =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     480.0000    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;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.79E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.11       176.20
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.824325  1.557748  9.245319  0.679512
  Thomas-Fermi vector in A             =   1.935990
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           76
 reciprocal 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.74810237
   0.00000000  0.00000000  0.35952262
   0.25000000  0.50000000  0.39190426
   0.50000000  0.00000000  0.38111038
   0.75000000  0.50000000  0.41349203
   0.75000000  0.50000000  0.71572072
   0.00000000  0.00000000  0.40269814
   0.25000000  0.50000000  0.43507979
   0.25000000  0.50000000  0.65095743
   0.50000000  0.00000000  0.42428591
   0.75000000  0.50000000  0.45666755
   0.00000000  0.00000000  0.44587367
   0.25000000  0.50000000  0.47825532
   0.25000000  0.50000000  0.69413296
   0.00000000  0.00000000  0.61857578
   0.00000000  0.00000000  0.66175131
   0.75000000  0.50000000  0.49984308
   0.00000000  0.00000000  0.48904920
   0.25000000  0.50000000  0.52143085
   0.50000000  0.00000000  0.51063696
   0.75000000  0.50000000  0.54301861
   0.75000000  0.50000000  0.67254519
   0.50000000  0.00000000  0.64016355
   0.00000000  0.00000000  0.53222473
   0.25000000  0.50000000  0.56460637
   0.25000000  0.50000000  0.60778190
   0.00000000  0.00000000  0.57540026
   0.50000000  0.00000000  0.55381249
   0.75000000  0.50000000  0.58619414
   0.50000000  0.00000000  0.46746144
   0.50000000  0.00000000  0.59698802
   0.50000000  0.00000000  0.68333908
   0.25000000  0.50000000  0.30555321
   0.75000000  0.50000000  0.32714097
   0.75000000  0.50000000  0.28396544
   0.50000000  0.00000000  0.76969013
   0.00000000  0.00000000  0.31634709
   0.50000000  0.00000000  0.72651460
   0.25000000  0.50000000  0.34872873
   0.75000000  0.50000000  0.62936967
   0.50000000  0.00000000  0.29475932
   0.75000000  0.50000000  0.37031650
   0.25000000  0.50000000  0.26237768
   0.25000000  0.50000000  0.73730849
   0.00000000  0.00000000  0.70492684
   0.50000000  0.00000000  0.33793485
   0.00000000  0.00000000  0.27317156
   0.75000000  0.50000000  0.75889625
   0.50000000  0.00000000  0.65127127
   0.00000000  0.00000000  0.58650797
   0.00000000  0.00000000  0.50015692
   0.25000000  0.50000000  0.53253856
   0.75000000  0.50000000  0.68365291
   0.25000000  0.50000000  0.61888962
   0.50000000  0.00000000  0.34904257
   0.50000000  0.00000000  0.52174468
   0.75000000  0.50000000  0.55412633
   0.75000000  0.50000000  0.51095080
   0.50000000  0.00000000  0.73762232
   0.00000000  0.00000000  0.54333245
   0.25000000  0.50000000  0.57571409
   0.75000000  0.50000000  0.77000397
   0.25000000  0.50000000  0.27348540
   0.00000000  0.00000000  0.75921009
   0.50000000  0.00000000  0.56492021
   0.75000000  0.50000000  0.59730186
   0.75000000  0.50000000  0.29507316
   0.50000000  0.00000000  0.78079785
   0.25000000  0.50000000  0.48936304
   0.00000000  0.00000000  0.28427928
   0.75000000  0.50000000  0.38142422
   0.25000000  0.50000000  0.35983645
   0.00000000  0.00000000  0.37063033
   0.25000000  0.50000000  0.40301198
   0.75000000  0.50000000  0.72682844
   0.50000000  0.00000000  0.69444679
   0.00000000  0.00000000  0.32745481
   0.50000000  0.00000000  0.39221810
   0.75000000  0.50000000  0.42459974
   0.25000000  0.50000000  0.66206515
   0.00000000  0.00000000  0.71603456
   0.50000000  0.00000000  0.47856915
   0.25000000  0.50000000  0.74841620
   0.25000000  0.50000000  0.44618751
   0.75000000  0.50000000  0.33824869
   0.75000000  0.50000000  0.64047738
   0.50000000  0.00000000  0.30586704
   0.50000000  0.00000000  0.43539363
   0.75000000  0.50000000  0.46777527
   0.25000000  0.50000000  0.70524068
   0.00000000  0.00000000  0.67285903
   0.00000000  0.00000000  0.45698139
   0.50000000  0.00000000  0.60809574
   0.25000000  0.50000000  0.31666092
   0.00000000  0.00000000  0.41380586
   0.00000000  0.00000000  0.62968350
   0.00000000  0.00000000  0.69313276
   0.25000000  0.50000000  0.63916335
   0.50000000  0.00000000  0.67154500
   0.75000000  0.50000000  0.66075112
   0.25000000  0.50000000  0.68233888
   0.50000000  0.00000000  0.71472053
   0.75000000  0.50000000  0.70392665
   0.00000000  0.00000000  0.73630829
   0.25000000  0.50000000  0.72551441
   0.00000000  0.00000000  0.64995724
   0.75000000  0.50000000  0.61757559
   0.75000000  0.50000000  0.48804901
   0.25000000  0.50000000  0.59598783
   0.25000000  0.50000000  0.38011019
   0.00000000  0.00000000  0.39090407
   0.75000000  0.50000000  0.35852242
   0.50000000  0.00000000  0.36931630
   0.25000000  0.50000000  0.33693466
   0.00000000  0.00000000  0.34772854
   0.50000000  0.00000000  0.41249183
   0.75000000  0.50000000  0.31534689
   0.25000000  0.50000000  0.29375913
   0.00000000  0.00000000  0.30455301
   0.75000000  0.50000000  0.27217137
   0.50000000  0.00000000  0.28296525
   0.25000000  0.50000000  0.25058360
   0.00000000  0.00000000  0.26137748
   0.50000000  0.00000000  0.32614078
   0.75000000  0.50000000  0.40169795
   0.00000000  0.00000000  0.43407960
   0.25000000  0.50000000  0.42328571
   0.00000000  0.00000000  0.60678171
   0.75000000  0.50000000  0.57440006
   0.50000000  0.00000000  0.58519394
   0.25000000  0.50000000  0.55281230
   0.00000000  0.00000000  0.56360618
   0.75000000  0.50000000  0.53122453
   0.50000000  0.00000000  0.54201842
   0.25000000  0.50000000  0.50963677
   0.00000000  0.00000000  0.52043065
   0.50000000  0.00000000  0.75789606
   0.50000000  0.00000000  0.49884289
   0.25000000  0.50000000  0.46646124
   0.00000000  0.00000000  0.47725512
   0.75000000  0.50000000  0.44487348
   0.50000000  0.00000000  0.45566736
   0.50000000  0.00000000  0.62836947
   0.75000000  0.50000000  0.74710217
 
 position of ions in cartesian coordinates  (Angst):
 -34.36888627  0.00000000 65.05350216
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -12.96375647  0.00000000 33.14060480
 -12.17891724  2.37830226 35.95644868
 -26.06373318  2.37830226 62.23765828
 -18.50052520  0.00000000 35.01783405
 -17.71568597  2.37830226 37.83367794
 -27.63341164  2.37830226 56.60597051
 -14.94730161  0.00000000 36.89506331
 -14.16246238  2.37830226 39.71090720
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -29.61695677  2.37830226 60.36042902
 -28.41825087  0.00000000 53.79012662
 -30.40179600  0.00000000 57.54458513
 -16.14600751  2.37830226 43.46536571
 -22.46761546  0.00000000 42.52675108
 -21.68277624  2.37830226 45.34259497
 -18.91439187  0.00000000 44.40398034
 -18.12955264  2.37830226 47.21982422
 -24.08018805  2.37830226 58.48319976
 -24.86502727  0.00000000 55.66735588
 -24.45116060  0.00000000 46.28120959
 -23.66632137  2.37830226 49.09705348
 -25.64986650  2.37830226 52.85151199
 -26.43470573  0.00000000 50.03566811
 -20.89793701  0.00000000 48.15843885
 -20.11309778  2.37830226 50.97428274
 -16.93084674  0.00000000 40.64952182
 -22.88148214  0.00000000 51.91289736
 -26.84857241  0.00000000 59.42181439
 -11.76505057  2.37830226 26.57030240
  -8.21182698  2.37830226 28.44753166
  -6.22828184  2.37830226 24.69307314
 -30.81566268  0.00000000 66.93073142
 -14.53343493  0.00000000 27.50891703
 -28.83211754  0.00000000 63.17627290
 -13.74859570  2.37830226 30.32476091
 -22.09664291  2.37830226 54.72874125
  -8.99666620  0.00000000 25.63168777
 -10.19537211  2.37830226 32.20199017
  -9.78150543  2.37830226 22.81584389
 -31.60050190  2.37830226 64.11488753
 -32.38534113  0.00000000 61.29904365
 -10.98021134  0.00000000 29.38614628
 -12.54988980  0.00000000 23.75445851
 -28.04727831  2.37830226 65.99211679
 -25.37533164  0.00000000 56.63326108
 -26.94501010  0.00000000 51.00157331
 -22.97791983  0.00000000 43.49265629
 -22.19308060  2.37830226 46.30850017
 -24.59049241  2.37830226 59.44910497
 -26.16017087  2.37830226 53.81741720
 -11.49051570  0.00000000 30.35205149
 -19.42469624  0.00000000 45.36988554
 -18.63985701  2.37830226 48.18572943
 -16.65631188  2.37830226 44.43127091
 -29.34242191  0.00000000 64.14217811
 -24.96146496  0.00000000 47.24711480
 -24.17662573  2.37830226 50.06295868
 -28.55758268  2.37830226 66.95802199
 -10.29180980  2.37830226 23.78174909
 -34.87919063  0.00000000 66.01940737
 -21.40824137  0.00000000 49.12434406
 -20.62340214  2.37830226 51.94018794
  -6.73858621  2.37830226 25.65897835
 -31.32596704  0.00000000 67.89663662
 -20.20953547  2.37830226 42.55404166
 -13.06019416  0.00000000 24.72036372
 -10.70567647  2.37830226 33.16789537
 -14.25890007  2.37830226 31.29066612
 -17.02728443  0.00000000 32.22928074
 -16.24244520  2.37830226 35.04512463
 -26.57403754  2.37830226 63.20356348
 -27.35887677  0.00000000 60.38771960
 -15.04373930  0.00000000 28.47482223
 -13.47406084  0.00000000 34.10651000
 -12.68922161  2.37830226 36.92235389
 -28.14371600  2.37830226 57.57187571
 -32.89564550  0.00000000 62.26494885
 -17.44115110  0.00000000 41.61542703
 -32.11080627  2.37830226 65.08079274
 -18.22599033  2.37830226 38.79958314
  -8.72213134  2.37830226 29.41343686
 -22.60694728  2.37830226 55.69464645
  -9.50697057  0.00000000 26.59759297
 -15.45760597  0.00000000 37.86096852
 -14.67276674  2.37830226 40.67681240
 -30.12726114  2.37830226 61.32633422
 -30.91210036  0.00000000 58.51049034
 -20.99437470  0.00000000 39.73819777
 -23.39178651  0.00000000 52.87880257
 -12.27535493  2.37830226 27.53620760
 -19.01082956  0.00000000 35.98373926
 -28.92855523  0.00000000 54.75603183
 -31.84350452  0.00000000 60.27345414
 -27.09157502  2.37830226 55.58038099
 -26.30673579  0.00000000 58.39622488
 -23.53835143  2.37830226 57.45761025
 -29.07512016  2.37830226 59.33483951
 -28.29028093  0.00000000 62.15068339
 -25.52189657  2.37830226 61.21206876
 -33.82704965  0.00000000 64.02791265
 -31.05866529  2.37830226 63.08929802
 -29.85995939  0.00000000 56.51899562
 -21.55480630  2.37830226 53.70315174
 -15.60417090  2.37830226 42.43977620
 -25.10802989  2.37830226 51.82592248
 -15.19030422  2.37830226 33.05362991
 -17.95868858  0.00000000 33.99224454
  -9.65353550  2.37830226 31.17640066
 -12.42191986  0.00000000 32.11501529
 -13.20675909  2.37830226 29.29917140
 -15.97514345  0.00000000 30.23778603
 -14.40546499  0.00000000 35.86947380
  -7.66999036  2.37830226 27.42194214
 -11.22321395  2.37830226 25.54471289
 -13.99159832  0.00000000 26.48332751
  -5.68644523  2.37830226 23.66748363
  -8.45482959  0.00000000 24.60609826
  -9.23966882  2.37830226 21.79025437
 -12.00805318  0.00000000 22.72886900
 -10.43837472  0.00000000 28.36055677
 -11.63708063  2.37830226 34.93085917
 -19.94223372  0.00000000 37.74670306
 -17.17384936  2.37830226 36.80808843
 -27.87641425  0.00000000 52.76453711
 -19.57126116  2.37830226 49.94869322
 -22.33964553  0.00000000 50.88730785
 -23.12448476  2.37830226 48.07146397
 -25.89286912  0.00000000 49.01007860
 -17.58771603  2.37830226 46.19423471
 -20.35610039  0.00000000 47.13284934
 -21.14093962  2.37830226 44.31700545
 -23.90932399  0.00000000 45.25562008
 -30.27382606  0.00000000 65.90514191
 -18.37255526  0.00000000 43.37839083
 -19.15739449  2.37830226 40.56254694
 -21.92577885  0.00000000 41.50116157
 -13.62062576  2.37830226 38.68531768
 -16.38901013  0.00000000 39.62393231
 -24.32319066  0.00000000 54.64176637
 -27.50544170  2.37830226 64.96652728
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  230675
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  230644
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  230736
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  230511
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  230575
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  230607
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  230468
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  230356
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  230335

 maximum and minimum number of plane-waves per node :     57800    57489

 maximum number of plane-waves:    230736
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  240
   IXMIN=  -22   IYMIN=  -12   IZMIN= -240


 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  1213546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232533. kBytes
   fftplans  :     105581. kBytes
   grid      :     186379. kBytes
   one-center:        110. kBytes
   wavefun   :     658943. kBytes
 
     INWAV:  cpu time     31.2941: real time     31.4693
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =481
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 497835 points

 initial charge density was supplied:
 number of electron     480.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1226 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.114
 Maximum number of real-space cells 5x 8x 1
 Maximum number of reciprocal cells 2x 1x15

    FEWALD:  cpu time      0.0131: real time      0.0132


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      1.6718: real time      1.6829
    SETDIJ:  cpu time      0.0130: real time      0.0199
     EDDAV:  cpu time    632.0076: real time    637.3651
 BZINTS: Fermi energy:   -3.728439;  480.000000 electrons
         Band energy:-0.550945E+04;  BLOECHL correction:   -0.002679
       DOS:  cpu time      0.0437: real time      0.0438
    CHARGE:  cpu time     11.8668: real time     11.9807
    MIXING:  cpu time      0.0685: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    645.6714: real time    651.1612

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) :-0.9525243E+03  (-0.2528576E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1475092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.972914      0.000000     -1.841534 electrons x Angstroem
 Tr[quadrupol]     -4980.130825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127168 eV
 added-field ion interaction         53.223821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94819E-01    rms(broyden)= 0.94819E-01
  rms(prec ) = 0.12361E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.92364936
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.57306474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49292414
  PAW double counting   =     43273.17620740   -43372.99876790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.45166483
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52431467 eV

  energy without entropy =     -952.52431467  energy(sigma->0) =     -952.52431467


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




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


    POTLOK:  cpu time      1.6613: real time      1.6709
    SETDIJ:  cpu time      0.2845: real time      0.2854
     EDDAV:  cpu time    757.6061: real time    763.4686
 BZINTS: Fermi energy:   -3.367113;  480.000000 electrons
         Band energy:-0.551287E+04;  BLOECHL correction:   -0.004714
       DOS:  cpu time      0.0433: real time      0.0435
    CHARGE:  cpu time     11.9001: real time     11.9962
    MIXING:  cpu time      0.0882: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time    771.5836: real time    777.5532

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) :-0.4241818E+01  (-0.4578642E+00)
 number of electron     480.0000002 magnetization 
 augmentation part       13.9455763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.056449      0.000000     -1.999649 electrons x Angstroem
 Tr[quadrupol]     -4980.723853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149943 eV
 added-field ion interaction         57.793652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23667E+01    rms(broyden)= 0.23667E+01
  rms(prec ) = 0.29746E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0283
  0.0283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       330.47070484
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816324.14210628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71049777
  PAW double counting   =     43286.97795079   -43386.81863796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5512.87094329
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.76613224 eV

  energy without entropy =     -956.76613224  energy(sigma->0) =     -956.76613224


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




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


    POTLOK:  cpu time      1.6240: real time      1.6340
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    705.1385: real time    710.6353
 BZINTS: Fermi energy:   -3.625774;  480.000000 electrons
         Band energy:-0.550732E+04;  BLOECHL correction:   -0.004309
       DOS:  cpu time      0.0349: real time      0.0350
    CHARGE:  cpu time     12.0631: real time     12.1340
    MIXING:  cpu time      0.0665: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    718.9380: real time    724.5163

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) : 0.3990687E+01  (-0.1768787E+00)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0686201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.991461      0.000000     -1.876640 electrons x Angstroem
 Tr[quadrupol]     -4980.433566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132062 eV
 added-field ion interaction         54.238445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37927E+00    rms(broyden)= 0.37926E+00
  rms(prec ) = 0.46797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0806
  0.1204  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.93337871
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816322.01682975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55859893
  PAW double counting   =     43278.48321749   -43378.31824766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5507.32196495
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.77544533 eV

  energy without entropy =     -952.77544533  energy(sigma->0) =     -952.77544533


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




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


    POTLOK:  cpu time      1.8904: real time      1.9023
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    731.9728: real time    739.1601
 BZINTS: Fermi energy:   -3.677201;  480.000000 electrons
         Band energy:-0.550877E+04;  BLOECHL correction:   -0.000795
       DOS:  cpu time      0.0356: real time      0.0358
    CHARGE:  cpu time     11.9518: real time     12.0332
    MIXING:  cpu time      0.0678: real time      0.0681
    --------------------------------------------
      LOOP:  cpu time    745.9295: real time    753.2106

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.1668704E+00  (-0.2614647E-01)
 number of electron     480.0000002 magnetization 
 augmentation part       14.0785132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.978467      0.000000     -1.852045 electrons x Angstroem
 Tr[quadrupol]     -4980.210986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128624 eV
 added-field ion interaction         53.527612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42612E+00    rms(broyden)= 0.42611E+00
  rms(prec ) = 0.49936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0860
  0.1107  0.1107  0.0368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.22598462
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.65459101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51332714
  PAW double counting   =     43275.04255629   -43374.87004193
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5508.77221197
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.60857496 eV

  energy without entropy =     -952.60857496  energy(sigma->0) =     -952.60857496


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




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


    POTLOK:  cpu time      1.6365: real time      1.6448
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time    612.1318: real time    616.8872
 BZINTS: Fermi energy:   -3.720677;  480.000000 electrons
         Band energy:-0.550921E+04;  BLOECHL correction:   -0.001318
       DOS:  cpu time      0.0369: real time      0.0370
    CHARGE:  cpu time     11.8853: real time     11.9708
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time    625.7611: real time    630.6107

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) : 0.8533622E-01  (-0.1625543E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1187555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.975127      0.000000     -1.845722 electrons x Angstroem
 Tr[quadrupol]     -4980.167128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127747 eV
 added-field ion interaction         53.344850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66807E-01    rms(broyden)= 0.66801E-01
  rms(prec ) = 0.81136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1307
  0.1959  0.1959  0.0371  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.04409936
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.92832542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49337271
  PAW double counting   =     43273.69684743   -43373.52081756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.21481716
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52323874 eV

  energy without entropy =     -952.52323874  energy(sigma->0) =     -952.52323874


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




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


    POTLOK:  cpu time      1.6290: real time      1.6370
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time    568.3535: real time    572.7093
 BZINTS: Fermi energy:   -3.728092;  480.000000 electrons
         Band energy:-0.550932E+04;  BLOECHL correction:   -0.002253
       DOS:  cpu time      0.0336: real time      0.0338
    CHARGE:  cpu time     11.9146: real time     11.9907
    MIXING:  cpu time      0.0707: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time    582.0216: real time    586.4621

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) :-0.4064480E-03  (-0.1008247E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1312875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974523      0.000000     -1.844580 electrons x Angstroem
 Tr[quadrupol]     -4980.165286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127589 eV
 added-field ion interaction         53.311857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36860E-01    rms(broyden)= 0.36858E-01
  rms(prec ) = 0.38375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1825
  0.3130  0.3130  0.0371  0.1421  0.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.01126425
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.78240378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48736503
  PAW double counting   =     43273.19249397   -43373.01534054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.32342601
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52364518 eV

  energy without entropy =     -952.52364518  energy(sigma->0) =     -952.52364518


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




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


    POTLOK:  cpu time      1.6264: real time      1.6362
    SETDIJ:  cpu time      0.0467: real time      0.0469
     EDDAV:  cpu time    546.9937: real time    551.2478
 BZINTS: Fermi energy:   -3.722831;  480.000000 electrons
         Band energy:-0.550918E+04;  BLOECHL correction:   -0.001526
       DOS:  cpu time      0.0362: real time      0.0364
    CHARGE:  cpu time     11.8993: real time     11.9692
    MIXING:  cpu time      0.0619: real time      0.0622
    --------------------------------------------
      LOOP:  cpu time    560.6643: real time    564.9987

 eigenvalue-minimisations  :  5684
 total energy-change (2. order) : 0.2786943E-03  (-0.3668153E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1221058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974934      0.000000     -1.845357 electrons x Angstroem
 Tr[quadrupol]     -4980.166700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127696 eV
 added-field ion interaction         53.334305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53435E-01    rms(broyden)= 0.53434E-01
  rms(prec ) = 0.62850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1718
  0.3433  0.3433  0.1331  0.1135  0.0371  0.0604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03360427
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.95573177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49583952
  PAW double counting   =     43273.42526631   -43373.24862488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.18012183
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52336649 eV

  energy without entropy =     -952.52336649  energy(sigma->0) =     -952.52336649


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




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


    POTLOK:  cpu time      1.6299: real time      1.6389
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time    533.6348: real time    537.7142
 BZINTS: Fermi energy:   -3.729131;  480.000000 electrons
         Band energy:-0.550926E+04;  BLOECHL correction:   -0.002202
       DOS:  cpu time      0.0456: real time      0.0457
    CHARGE:  cpu time     11.9371: real time     12.0102
    MIXING:  cpu time      0.0648: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time    547.3302: real time    551.4923

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) : 0.1836481E-03  (-0.6459481E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1365848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973932      0.000000     -1.843460 electrons x Angstroem
 Tr[quadrupol]     -4980.156443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127434 eV
 added-field ion interaction         53.279491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33129E-01    rms(broyden)= 0.33129E-01
  rms(prec ) = 0.42967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1861
  0.3117  0.3117  0.0371  0.1530  0.1038  0.1928  0.1928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.97905339
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.81814089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49081129
  PAW double counting   =     43273.03075987   -43372.85337403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.25869437
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52318284 eV

  energy without entropy =     -952.52318284  energy(sigma->0) =     -952.52318284


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




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


    POTLOK:  cpu time      1.6273: real time      1.6391
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time    527.2954: real time    531.6461
 BZINTS: Fermi energy:   -3.726349;  480.000000 electrons
         Band energy:-0.550912E+04;  BLOECHL correction:   -0.001806
       DOS:  cpu time      0.0328: real time      0.0330
    CHARGE:  cpu time     11.8919: real time     11.9645
    MIXING:  cpu time      0.0665: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time    540.9344: real time    545.3699

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.5702919E-03  (-0.1231216E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1309600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974570      0.000000     -1.844669 electrons x Angstroem
 Tr[quadrupol]     -4980.169782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127601 eV
 added-field ion interaction         53.314420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15380E-01    rms(broyden)= 0.15380E-01
  rms(prec ) = 0.16800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3114
  0.7169  0.7169  0.3086  0.3086  0.0371  0.1017  0.1508  0.1508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.01381482
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.99177749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49390720
  PAW double counting   =     43273.26646918   -43373.08962104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.12180712
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52261255 eV

  energy without entropy =     -952.52261255  energy(sigma->0) =     -952.52261255


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




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


    POTLOK:  cpu time      1.6361: real time      1.6447
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    562.2011: real time    566.7354
 BZINTS: Fermi energy:   -3.725918;  480.000000 electrons
         Band energy:-0.550909E+04;  BLOECHL correction:   -0.001517
       DOS:  cpu time      0.0414: real time      0.0416
    CHARGE:  cpu time     11.9021: real time     11.9862
    MIXING:  cpu time      0.0688: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    575.8620: real time    580.4895

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.1058907E-03  (-0.1217553E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1280950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974905      0.000000     -1.845302 electrons x Angstroem
 Tr[quadrupol]     -4980.174660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127689 eV
 added-field ion interaction         53.332727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10611E-01    rms(broyden)= 0.10611E-01
  rms(prec ) = 0.11563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  1.2951  1.2951  0.4710  0.3668  0.3668  0.0371  0.1019  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03203383
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.04149054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49240851
  PAW double counting   =     43273.28782693   -43373.11078654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.08890075
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52250666 eV

  energy without entropy =     -952.52250666  energy(sigma->0) =     -952.52250666


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




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


    POTLOK:  cpu time      1.6279: real time      1.6366
    SETDIJ:  cpu time      0.0246: real time      0.0247
     EDDAV:  cpu time    515.7405: real time    519.6651
 BZINTS: Fermi energy:   -3.728877;  480.000000 electrons
         Band energy:-0.550912E+04;  BLOECHL correction:   -0.001808
       DOS:  cpu time      0.0362: real time      0.0364
    CHARGE:  cpu time     11.8953: real time     11.9654
    MIXING:  cpu time      0.0854: real time      0.0859
    --------------------------------------------
      LOOP:  cpu time    529.4100: real time    533.4141

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) :-0.1468152E-03  (-0.2469897E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1349032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974377      0.000000     -1.844304 electrons x Angstroem
 Tr[quadrupol]     -4980.167659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127551 eV
 added-field ion interaction         53.303867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25723E-01    rms(broyden)= 0.25723E-01
  rms(prec ) = 0.33092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  1.5179  1.5179  0.5165  0.3536  0.3536  0.3860  0.0371  0.1019  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.00331281
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.98384642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48952300
  PAW double counting   =     43273.04117622   -43372.86354767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.11567332
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52265347 eV

  energy without entropy =     -952.52265347  energy(sigma->0) =     -952.52265347


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




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


    POTLOK:  cpu time      1.6278: real time      1.6368
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    512.2232: real time    516.4300
 BZINTS: Fermi energy:   -3.727255;  480.000000 electrons
         Band energy:-0.550903E+04;  BLOECHL correction:   -0.001572
       DOS:  cpu time      0.0378: real time      0.0379
    CHARGE:  cpu time     11.9344: real time     12.0075
    MIXING:  cpu time      0.0726: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time    525.9178: real time    530.2073

 eigenvalue-minimisations  :  5240
 total energy-change (2. order) : 0.2085696E-03  (-0.7304011E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1310871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974651      0.000000     -1.844822 electrons x Angstroem
 Tr[quadrupol]     -4980.173414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127622 eV
 added-field ion interaction         53.318850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10039E-01    rms(broyden)= 0.10039E-01
  rms(prec ) = 0.12884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5726
  1.7717  1.7717  0.6441  0.6441  0.3498  0.3498  0.3167  0.0371  0.1019  0.1560
  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.01822339
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.08808449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49055138
  PAW double counting   =     43273.12472650   -43372.94733926
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.02692432
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52244490 eV

  energy without entropy =     -952.52244490  energy(sigma->0) =     -952.52244490


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




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


    POTLOK:  cpu time      1.6336: real time      1.6420
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    511.8766: real time    515.8996
 BZINTS: Fermi energy:   -3.726657;  480.000000 electrons
         Band energy:-0.550903E+04;  BLOECHL correction:   -0.001466
       DOS:  cpu time      0.0370: real time      0.0371
    CHARGE:  cpu time     11.8862: real time     11.9546
    MIXING:  cpu time      0.0758: real time      0.0762
    --------------------------------------------
      LOOP:  cpu time    525.5237: real time    529.6241

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.2031532E-04  (-0.3520957E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1301823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974752      0.000000     -1.845013 electrons x Angstroem
 Tr[quadrupol]     -4980.171970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127649 eV
 added-field ion interaction         53.324379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45153E-02    rms(broyden)= 0.45152E-02
  rms(prec ) = 0.58591E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  1.9925  1.9925  0.7991  0.7991  0.5101  0.3499  0.3499  0.0371  0.3128  0.1019
  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.02372605
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.09348958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.48984607
  PAW double counting   =     43273.04018173   -43372.86269133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5509.02639943
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52242459 eV

  energy without entropy =     -952.52242459  energy(sigma->0) =     -952.52242459


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




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


    POTLOK:  cpu time      1.6370: real time      1.6463
    SETDIJ:  cpu time      0.0414: real time      0.0415
     EDDAV:  cpu time    507.0768: real time    510.9660
 BZINTS: Fermi energy:   -3.725523;  480.000000 electrons
         Band energy:-0.550898E+04;  BLOECHL correction:   -0.001274
       DOS:  cpu time      0.0379: real time      0.0380
    CHARGE:  cpu time     11.9412: real time     12.0135
    MIXING:  cpu time      0.0728: real time      0.0732
    --------------------------------------------
      LOOP:  cpu time    520.8070: real time    524.7786

 eigenvalue-minimisations  :  5176
 total energy-change (2. order) :-0.5045717E-05  (-0.1364359E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1275977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974972      0.000000     -1.845430 electrons x Angstroem
 Tr[quadrupol]     -4980.173414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127706 eV
 added-field ion interaction         53.336419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85462E-02    rms(broyden)= 0.85461E-02
  rms(prec ) = 0.10681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  1.9829  1.9829  0.7584  0.7584  0.5423  0.5423  0.3514  0.3514  0.0371  0.3127
  0.1019  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03570881
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.15211103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49072134
  PAW double counting   =     43273.01146724   -43372.83404792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5508.98056997
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52242963 eV

  energy without entropy =     -952.52242963  energy(sigma->0) =     -952.52242963


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




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


    POTLOK:  cpu time      1.6302: real time      1.6388
    SETDIJ:  cpu time      0.0277: real time      0.0278
     EDDAV:  cpu time    459.8212: real time    463.3591
 BZINTS: Fermi energy:   -3.725743;  480.000000 electrons
         Band energy:-0.550897E+04;  BLOECHL correction:   -0.001321
       DOS:  cpu time      0.0471: real time      0.0473
    CHARGE:  cpu time     11.9259: real time     11.9939
    MIXING:  cpu time      0.0836: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time    473.5358: real time    477.1509

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.7349830E-05  (-0.4238280E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1281665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974936      0.000000     -1.845362 electrons x Angstroem
 Tr[quadrupol]     -4980.173646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127697 eV
 added-field ion interaction         53.334445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55383E-02    rms(broyden)= 0.55383E-02
  rms(prec ) = 0.68988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  2.0494  2.0494  0.9546  0.9546  0.6246  0.6246  0.4806  0.3507  0.3507  0.0371
  0.1019  0.1560  0.1560  0.3084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03374426
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.15757938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49100308
  PAW double counting   =     43273.01496176   -43372.83753066
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5508.97342324
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52242228 eV

  energy without entropy =     -952.52242228  energy(sigma->0) =     -952.52242228


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




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


    POTLOK:  cpu time      1.6370: real time      1.6453
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    498.2387: real time    502.0422
 BZINTS: Fermi energy:   -3.726143;  480.000000 electrons
         Band energy:-0.550893E+04;  BLOECHL correction:   -0.001375
       DOS:  cpu time      0.0377: real time      0.0379
    CHARGE:  cpu time     11.9246: real time     11.9939
    MIXING:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    511.9751: real time    515.8569

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.3077737E-05  (-0.8428783E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1289073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974904      0.000000     -1.845301 electrons x Angstroem
 Tr[quadrupol]     -4980.173753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127689 eV
 added-field ion interaction         53.332689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24108E-02    rms(broyden)= 0.24107E-02
  rms(prec ) = 0.26600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  2.1900  2.1900  1.0990  1.0990  0.6902  0.6902  0.6278  0.6278  0.3509  0.3509
  0.0371  0.3101  0.1019  0.1560  0.1560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03199595
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.19873062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49149504
  PAW double counting   =     43272.97082173   -43372.79325129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5508.93115808
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52242536 eV

  energy without entropy =     -952.52242536  energy(sigma->0) =     -952.52242536


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




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


    POTLOK:  cpu time      1.6471: real time      1.6554
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    485.2696: real time    488.9341
 BZINTS: Fermi energy:   -3.726416;  480.000000 electrons
         Band energy:-0.550891E+04;  BLOECHL correction:   -0.001383
       DOS:  cpu time      0.0490: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time    486.9766: real time    490.6495

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.3046734E-06  (-0.3394159E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1289073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974877      0.000000     -1.845249 electrons x Angstroem
 Tr[quadrupol]     -4980.171546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127681 eV
 added-field ion interaction         53.331193 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.03050793
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.21343140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49122318
  PAW double counting   =     43272.89339561   -43372.71567189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5508.91485038
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.52242506 eV

  energy without entropy =     -952.52242506  energy(sigma->0) =     -952.52242506


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.1232       2 -56.5925       3 -57.0430       4 -56.8942       5 -57.3415
       6 -61.5305       7 -57.1918       8 -57.6401       9 -60.6254      10 -57.4909
      11 -57.9387      12 -57.7894      13 -58.2372      14 -61.2333      15 -60.1777
      16 -60.7744      17 -58.5358      18 -58.3865      19 -58.8343      20 -58.6850
      21 -59.1329      22 -60.9236      23 -60.4756      24 -58.9836      25 -59.4315
      26 -60.0284      27 -59.5807      28 -59.2822      29 -59.7300      30 -58.0880
      31 -59.8792      32 -61.0681      33 -55.8983      34 -56.1222      35 -55.4914
      36 -62.0885      37 -56.0199      38 -61.6243      39 -56.4508      40 -60.3269
      41 -55.5546      42 -56.7420      43 -55.5987      44 -62.1379      45 -61.3687
      46 -56.2946      47 -55.6325      48 -62.3910      49 -44.2965      50 -43.4021
      51 -42.2079      52 -42.6557      53 -44.7453      54 -43.8497      55 -40.1175
      56 -42.5064      57 -42.9543      58 -42.3572      59 -45.4138      60 -42.8050
      61 -43.2529      62 -46.4876      63 -39.1336      64 -46.2427      65 -43.1036
      66 -43.5514      67 -39.2630      68 -46.2820      69 -42.0586      70 -39.2602
      71 -40.5645      72 -40.2700      73 -40.4146      74 -40.8644      75 -45.3646
      76 -44.8853      77 -39.8270      78 -40.7155      79 -41.1630      80 -44.4471
      81 -45.1909      82 -41.9093      83 -46.1199      84 -41.4615      85 -39.9521
      86 -44.1482      87 -39.4377      88 -41.3123      89 -41.7601      90 -45.0709
      91 -44.5953      92 -41.6108      93 -43.7005      94 -39.6983      95 -41.0134
      96 -43.9990      97 -74.9541      98 -74.2110      99 -74.6547     100 -74.5092
     101 -74.8144     102 -75.2204     103 -75.1125     104 -75.5908     105 -75.5940
     106 -74.3603     107 -73.9127     108 -72.1216     109 -73.6142     110 -70.6288
     111 -70.7776     112 -70.3278     113 -70.4800     114 -70.0367     115 -70.1786
     116 -71.0767     117 -69.7099     118 -69.4850     119 -69.6105     120 -69.1006
     121 -69.1919     122 -69.1961     123 -69.2407     124 -69.8805     125 -70.9273
     126 -71.3752     127 -71.2259     128 -73.7635     129 -73.3158     130 -73.4650
     131 -73.0173     132 -73.1666     133 -72.7187     134 -72.8680     135 -72.4202
     136 -72.5694     137 -75.5878     138 -72.2709     139 -71.8230     140 -71.9723
     141 -71.5245     142 -71.6738     143 -74.0615     144 -75.8634
 
 
 
 E-fermi :  -3.7264     XC(G=0):  -4.0286     alpha+bet : -2.6304

 Fermi energy:        -3.7264162791

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0375      2.00000
      2     -24.8246      2.00000
      3     -24.7829      2.00000
      4     -24.7064      2.00000
      5     -24.3764      2.00000
      6     -24.2538      2.00000
      7     -24.1016      2.00000
      8     -23.9569      2.00000
      9     -23.7995      2.00000
     10     -23.6529      2.00000
     11     -23.5042      2.00000
     12     -23.3549      2.00000
     13     -23.2055      2.00000
     14     -23.0566      2.00000
     15     -22.9074      2.00000
     16     -22.7581      2.00000
     17     -22.6089      2.00000
     18     -22.4597      2.00000
     19     -22.3105      2.00000
     20     -22.1612      2.00000
     21     -22.0119      2.00000
     22     -21.8626      2.00000
     23     -21.7133      2.00000
     24     -21.5640      2.00000
     25     -21.4148      2.00000
     26     -21.2655      2.00000
     27     -21.1162      2.00000
     28     -20.9669      2.00000
     29     -20.8177      2.00000
     30     -20.6684      2.00000
     31     -20.5191      2.00000
     32     -20.3698      2.00000
     33     -20.2206      2.00000
     34     -20.0712      2.00000
     35     -19.9216      2.00000
     36     -19.7727      2.00000
     37     -19.6238      2.00000
     38     -19.4720      2.00000
     39     -19.3224      2.00000
     40     -19.1797      2.00000
     41     -19.0242      2.00000
     42     -18.8555      2.00000
     43     -18.7450      2.00000
     44     -18.6212      2.00000
     45     -18.3573      2.00000
     46     -18.3062      2.00000
     47     -18.2609      2.00000
     48     -18.1875      2.00000
     49     -16.7389      2.00000
     50     -16.5397      2.00000
     51     -16.4910      2.00000
     52     -16.4207      2.00000
     53     -15.9498      2.00000
     54     -15.8849      2.00000
     55     -15.7166      2.00000
     56     -15.5867      2.00000
     57     -15.3952      2.00000
     58     -15.2594      2.00000
     59     -15.1082      2.00000
     60     -14.9612      2.00000
     61     -14.8081      2.00000
     62     -14.6604      2.00000
     63     -14.5111      2.00000
     64     -14.3620      2.00000
     65     -14.2126      2.00000
     66     -14.0635      2.00000
     67     -13.9142      2.00000
     68     -13.7650      2.00000
     69     -13.6157      2.00000
     70     -13.4665      2.00000
     71     -13.3172      2.00000
     72     -13.1679      2.00000
     73     -13.0186      2.00000
     74     -12.8693      2.00000
     75     -12.7200      2.00000
     76     -12.5707      2.00000
     77     -12.4215      2.00000
     78     -12.2722      2.00000
     79     -12.1229      2.00000
     80     -11.9737      2.00000
     81     -11.8245      2.00000
     82     -11.6750      2.00000
     83     -11.5591      2.00000
     84     -11.5254      2.00000
     85     -11.4631      2.00000
     86     -11.3767      2.00000
     87     -11.3388      2.00000
     88     -11.2522      2.00000
     89     -11.2275      2.00000
     90     -11.1954      2.00000
     91     -11.0754      2.00000
     92     -11.0134      2.00000
     93     -10.9274      2.00000
     94     -10.8793      2.00000
     95     -10.8586      2.00000
     96     -10.8190      2.00000
     97     -10.8022      2.00000
     98     -10.7841      2.00000
     99     -10.7516      2.00000
    100     -10.7051      2.00000
    101     -10.6225      2.00000
    102     -10.5843      2.00000
    103     -10.5576      2.00000
    104     -10.5364      2.00000
    105     -10.4567      2.00000
    106     -10.4283      2.00000
    107     -10.4150      2.00000
    108     -10.3396      2.00000
    109     -10.3351      2.00000
    110     -10.2344      2.00000
    111     -10.2189      2.00000
    112     -10.2110      2.00000
    113     -10.1714      2.00000
    114     -10.0921      2.00000
    115     -10.0806      2.00000
    116     -10.0161      2.00000
    117      -9.9408      2.00000
    118      -9.9244      2.00000
    119      -9.8878      2.00000
    120      -9.8578      2.00000
    121      -9.7921      2.00000
    122      -9.7687      2.00000
    123      -9.7385      2.00000
    124      -9.7082      2.00000
    125      -9.7079      2.00000
    126      -9.6398      2.00000
    127      -9.6174      2.00000
    128      -9.6013      2.00000
    129      -9.5588      2.00000
    130      -9.4915      2.00000
    131      -9.4689      2.00000
    132      -9.4086      2.00000
    133      -9.3423      2.00000
    134      -9.3196      2.00000
    135      -9.2591      2.00000
    136      -9.1930      2.00000
    137      -9.1700      2.00000
    138      -9.1101      2.00000
    139      -9.0437      2.00000
    140      -9.0209      2.00000
    141      -8.9610      2.00000
    142      -8.8945      2.00000
    143      -8.8718      2.00000
    144      -8.8118      2.00000
    145      -8.7453      2.00000
    146      -8.7226      2.00000
    147      -8.6626      2.00000
    148      -8.5960      2.00000
    149      -8.5733      2.00000
    150      -8.5134      2.00000
    151      -8.4467      2.00000
    152      -8.4241      2.00000
    153      -8.3641      2.00000
    154      -8.2975      2.00000
    155      -8.2749      2.00000
    156      -8.2149      2.00000
    157      -8.1482      2.00000
    158      -8.1256      2.00000
    159      -8.0656      2.00000
    160      -7.9989      2.00000
    161      -7.9763      2.00000
    162      -7.9164      2.00000
    163      -7.8496      2.00000
    164      -7.8271      2.00000
    165      -7.7671      2.00000
    166      -7.7003      2.00000
    167      -7.6778      2.00000
    168      -7.6178      2.00000
    169      -7.5511      2.00000
    170      -7.5285      2.00000
    171      -7.4685      2.00000
    172      -7.4018      2.00000
    173      -7.3792      2.00000
    174      -7.3192      2.00000
    175      -7.2525      2.00000
    176      -7.2299      2.00000
    177      -7.1699      2.00000
    178      -7.1031      2.00000
    179      -7.0806      2.00000
    180      -7.0206      2.00000
    181      -6.9538      2.00000
    182      -6.9314      2.00000
    183      -6.8714      2.00000
    184      -6.8048      2.00000
    185      -6.7821      2.00000
    186      -6.7221      2.00000
    187      -6.6550      2.00000
    188      -6.6328      2.00000
    189      -6.5728      2.00000
    190      -6.5045      2.00000
    191      -6.4835      2.00000
    192      -6.4235      2.00000
    193      -6.3563      2.00000
    194      -6.3343      2.00000
    195      -6.2743      2.00000
    196      -6.2089      2.00000
    197      -6.1849      2.00000
    198      -6.1249      2.00000
    199      -6.0514      2.00000
    200      -6.0354      2.00000
    201      -5.9749      2.00000
    202      -5.8951      2.00000
    203      -5.8862      2.00000
    204      -5.8256      2.00000
    205      -5.7570      2.00000
    206      -5.7372      2.00000
    207      -5.6775      2.00000
    208      -5.6117      2.00000
    209      -5.5865      2.00000
    210      -5.5261      2.00000
    211      -5.4359      2.00000
    212      -5.4015      2.00000
    213      -5.3714      2.00000
    214      -5.2896      2.00000
    215      -5.2369      2.00000
    216      -5.2130      2.00000
    217      -5.1372      2.00000
    218      -5.1196      2.00000
    219      -5.0786      2.00000
    220      -4.9722      2.00000
    221      -4.9689      2.00000
    222      -4.9140      2.00000
    223      -4.8304      2.00000
    224      -4.7675      2.00000
    225      -4.6888      2.00000
    226      -4.6387      2.00000
    227      -4.5033      2.00000
    228      -4.4850      2.00000
    229      -4.4407      2.00000
    230      -4.3308      2.00000
    231      -4.2645      2.00000
    232      -4.2062      2.00000
    233      -4.1751      2.00000
    234      -4.1408      2.00000
    235      -3.9755      2.00000
    236      -3.8863      2.00000
    237      -3.8641      2.00000
    238      -3.8370      2.00000
    239      -3.7388      2.00000
    240      -3.7361      2.00000
    241      -3.7316      1.65603
    242      -3.5719      0.00000
    243      -3.2679      0.00000
    244      -3.0743      0.00000
    245      -2.8876      0.00000
    246      -2.8599      0.00000
    247      -2.7774      0.00000
    248      -2.7165      0.00000
    249      -2.5442      0.00000
    250      -2.4522      0.00000
    251      -2.3413      0.00000
    252      -2.2471      0.00000
    253      -2.2336      0.00000
    254      -2.1313      0.00000
    255      -2.0671      0.00000
    256      -2.0212      0.00000
    257      -1.9671      0.00000
    258      -1.8996      0.00000
    259      -1.8894      0.00000
    260      -1.7886      0.00000
    261      -1.7332      0.00000
    262      -1.6814      0.00000
    263      -1.5735      0.00000
    264      -1.5654      0.00000
    265      -1.5182      0.00000
    266      -1.4414      0.00000
    267      -1.3917      0.00000
    268      -1.3086      0.00000
    269      -1.2410      0.00000
    270      -1.1891      0.00000
    271      -1.1520      0.00000
    272      -1.0903      0.00000
    273      -0.9999      0.00000
    274      -0.9366      0.00000
    275      -0.8495      0.00000
    276      -0.8271      0.00000
    277      -0.7831      0.00000
    278      -0.6996      0.00000
    279      -0.6494      0.00000
    280      -0.6332      0.00000
    281      -0.5493      0.00000
    282      -0.4836      0.00000
    283      -0.4690      0.00000
    284      -0.3998      0.00000
    285      -0.3337      0.00000
    286      -0.2910      0.00000
    287      -0.2505      0.00000
    288      -0.2184      0.00000
    289      -0.1841      0.00000
    290      -0.1012      0.00000
    291      -0.0348      0.00000
    292      -0.0334      0.00000
    293       0.0238      0.00000
    294       0.0482      0.00000
    295       0.1145      0.00000
    296       0.1240      0.00000
    297       0.1974      0.00000
    298       0.2638      0.00000
    299       0.3047      0.00000
    300       0.3467      0.00000
    301       0.4131      0.00000
    302       0.4959      0.00000
    303       0.5060      0.00000
    304       0.5452      0.00000
    305       0.5624      0.00000
    306       0.6452      0.00000
    307       0.6940      0.00000
    308       0.7117      0.00000
    309       0.7945      0.00000
    310       0.8610      0.00000
    311       0.9437      0.00000
    312       0.9539      0.00000
    313       1.0102      0.00000
    314       1.0117      0.00000
    315       1.0657      0.00000
    316       1.0931      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0371      2.00000
      2     -24.8272      2.00000
      3     -24.7805      2.00000
      4     -24.7067      2.00000
      5     -24.3762      2.00000
      6     -24.2540      2.00000
      7     -24.1015      2.00000
      8     -23.9570      2.00000
      9     -23.7995      2.00000
     10     -23.6529      2.00000
     11     -23.5042      2.00000
     12     -23.3549      2.00000
     13     -23.2055      2.00000
     14     -23.0566      2.00000
     15     -22.9074      2.00000
     16     -22.7581      2.00000
     17     -22.6089      2.00000
     18     -22.4597      2.00000
     19     -22.3105      2.00000
     20     -22.1612      2.00000
     21     -22.0119      2.00000
     22     -21.8626      2.00000
     23     -21.7133      2.00000
     24     -21.5640      2.00000
     25     -21.4148      2.00000
     26     -21.2655      2.00000
     27     -21.1162      2.00000
     28     -20.9669      2.00000
     29     -20.8177      2.00000
     30     -20.6684      2.00000
     31     -20.5191      2.00000
     32     -20.3698      2.00000
     33     -20.2206      2.00000
     34     -20.0712      2.00000
     35     -19.9216      2.00000
     36     -19.7727      2.00000
     37     -19.6238      2.00000
     38     -19.4720      2.00000
     39     -19.3225      2.00000
     40     -19.1797      2.00000
     41     -19.0242      2.00000
     42     -18.8555      2.00000
     43     -18.7452      2.00000
     44     -18.6211      2.00000
     45     -18.3557      2.00000
     46     -18.3097      2.00000
     47     -18.2592      2.00000
     48     -18.1872      2.00000
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    315       1.1593      0.00000
    316       1.1653      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0316      2.00000
      2     -24.8201      2.00000
      3     -24.7791      2.00000
      4     -24.7110      2.00000
      5     -24.3720      2.00000
      6     -24.2529      2.00000
      7     -24.0995      2.00000
      8     -23.9556      2.00000
      9     -23.7976      2.00000
     10     -23.6513      2.00000
     11     -23.5025      2.00000
     12     -23.3532      2.00000
     13     -23.2038      2.00000
     14     -23.0549      2.00000
     15     -22.9057      2.00000
     16     -22.7565      2.00000
     17     -22.6073      2.00000
     18     -22.4580      2.00000
     19     -22.3088      2.00000
     20     -22.1595      2.00000
     21     -22.0103      2.00000
     22     -21.8610      2.00000
     23     -21.7117      2.00000
     24     -21.5624      2.00000
     25     -21.4131      2.00000
     26     -21.2638      2.00000
     27     -21.1145      2.00000
     28     -20.9652      2.00000
     29     -20.8160      2.00000
     30     -20.6667      2.00000
     31     -20.5174      2.00000
     32     -20.3681      2.00000
     33     -20.2189      2.00000
     34     -20.0695      2.00000
     35     -19.9199      2.00000
     36     -19.7710      2.00000
     37     -19.6222      2.00000
     38     -19.4703      2.00000
     39     -19.3207      2.00000
     40     -19.1782      2.00000
     41     -19.0227      2.00000
     42     -18.8528      2.00000
     43     -18.7439      2.00000
     44     -18.6210      2.00000
     45     -18.3506      2.00000
     46     -18.3036      2.00000
     47     -18.2646      2.00000
     48     -18.1914      2.00000
     49     -16.7360      2.00000
     50     -16.5342      2.00000
     51     -16.4888      2.00000
     52     -16.4191      2.00000
     53     -15.9476      2.00000
     54     -15.8835      2.00000
     55     -15.7147      2.00000
     56     -15.5852      2.00000
     57     -15.3934      2.00000
     58     -15.2578      2.00000
     59     -15.1066      2.00000
     60     -14.9595      2.00000
     61     -14.8065      2.00000
     62     -14.6588      2.00000
     63     -14.5095      2.00000
     64     -14.3603      2.00000
     65     -14.2109      2.00000
     66     -14.0618      2.00000
     67     -13.9126      2.00000
     68     -13.7633      2.00000
     69     -13.6141      2.00000
     70     -13.4648      2.00000
     71     -13.3155      2.00000
     72     -13.1662      2.00000
     73     -13.0169      2.00000
     74     -12.8676      2.00000
     75     -12.7184      2.00000
     76     -12.5691      2.00000
     77     -12.4198      2.00000
     78     -12.2706      2.00000
     79     -12.1213      2.00000
     80     -11.9720      2.00000
     81     -11.8228      2.00000
     82     -11.6733      2.00000
     83     -11.5861      2.00000
     84     -11.5238      2.00000
     85     -11.4734      2.00000
     86     -11.3997      2.00000
     87     -11.3750      2.00000
     88     -11.2508      2.00000
     89     -11.2258      2.00000
     90     -11.1761      2.00000
     91     -11.1165      2.00000
     92     -11.0737      2.00000
     93     -11.0234      2.00000
     94     -10.9257      2.00000
     95     -10.9177      2.00000
     96     -10.8232      2.00000
     97     -10.7824      2.00000
     98     -10.7576      2.00000
     99     -10.6971      2.00000
    100     -10.6654      2.00000
    101     -10.6303      2.00000
    102     -10.6209      2.00000
    103     -10.5762      2.00000
    104     -10.5548      2.00000
    105     -10.4642      2.00000
    106     -10.4551      2.00000
    107     -10.3989      2.00000
    108     -10.3714      2.00000
    109     -10.3377      2.00000
    110     -10.2670      2.00000
    111     -10.2449      2.00000
    112     -10.2091      2.00000
    113     -10.1860      2.00000
    114     -10.1193      2.00000
    115     -10.0576      2.00000
    116     -10.0207      2.00000
    117      -9.9672      2.00000
    118      -9.9154      2.00000
    119      -9.8865      2.00000
    120      -9.8719      2.00000
    121      -9.8202      2.00000
    122      -9.7657      2.00000
    123      -9.7337      2.00000
    124      -9.7206      2.00000
    125      -9.7093      2.00000
    126      -9.6661      2.00000
    127      -9.6140      2.00000
    128      -9.5993      2.00000
    129      -9.5690      2.00000
    130      -9.5176      2.00000
    131      -9.4630      2.00000
    132      -9.4192      2.00000
    133      -9.3683      2.00000
    134      -9.3146      2.00000
    135      -9.2704      2.00000
    136      -9.2192      2.00000
    137      -9.1656      2.00000
    138      -9.1212      2.00000
    139      -9.0697      2.00000
    140      -9.0161      2.00000
    141      -8.9719      2.00000
    142      -8.9206      2.00000
    143      -8.8669      2.00000
    144      -8.8228      2.00000
    145      -8.7713      2.00000
    146      -8.7178      2.00000
    147      -8.6736      2.00000
    148      -8.6221      2.00000
    149      -8.5686      2.00000
    150      -8.5244      2.00000
    151      -8.4728      2.00000
    152      -8.4193      2.00000
    153      -8.3751      2.00000
    154      -8.3236      2.00000
    155      -8.2701      2.00000
    156      -8.2259      2.00000
    157      -8.1743      2.00000
    158      -8.1209      2.00000
    159      -8.0766      2.00000
    160      -8.0250      2.00000
    161      -7.9716      2.00000
    162      -7.9274      2.00000
    163      -7.8757      2.00000
    164      -7.8223      2.00000
    165      -7.7781      2.00000
    166      -7.7264      2.00000
    167      -7.6730      2.00000
    168      -7.6288      2.00000
    169      -7.5771      2.00000
    170      -7.5237      2.00000
    171      -7.4795      2.00000
    172      -7.4279      2.00000
    173      -7.3744      2.00000
    174      -7.3302      2.00000
    175      -7.2786      2.00000
    176      -7.2252      2.00000
    177      -7.1809      2.00000
    178      -7.1292      2.00000
    179      -7.0759      2.00000
    180      -7.0316      2.00000
    181      -6.9799      2.00000
    182      -6.9266      2.00000
    183      -6.8824      2.00000
    184      -6.8309      2.00000
    185      -6.7774      2.00000
    186      -6.7331      2.00000
    187      -6.6811      2.00000
    188      -6.6280      2.00000
    189      -6.5838      2.00000
    190      -6.5309      2.00000
    191      -6.4785      2.00000
    192      -6.4344      2.00000
    193      -6.3825      2.00000
    194      -6.3294      2.00000
    195      -6.2851      2.00000
    196      -6.2344      2.00000
    197      -6.1804      2.00000
    198      -6.1360      2.00000
    199      -6.0787      2.00000
    200      -6.0298      2.00000
    201      -5.9862      2.00000
    202      -5.9247      2.00000
    203      -5.8791      2.00000
    204      -5.8361      2.00000
    205      -5.7826      2.00000
    206      -5.7315      2.00000
    207      -5.6870      2.00000
    208      -5.6359      2.00000
    209      -5.5823      2.00000
    210      -5.5374      2.00000
    211      -5.4533      2.00000
    212      -5.4139      2.00000
    213      -5.3824      2.00000
    214      -5.3013      2.00000
    215      -5.2521      2.00000
    216      -5.2193      2.00000
    217      -5.1500      2.00000
    218      -5.1188      2.00000
    219      -5.0791      2.00000
    220      -4.9890      2.00000
    221      -4.9734      2.00000
    222      -4.9243      2.00000
    223      -4.8483      2.00000
    224      -4.7834      2.00000
    225      -4.6762      2.00000
    226      -4.6443      2.00000
    227      -4.4938      2.00000
    228      -4.4857      2.00000
    229      -4.4713      2.00000
    230      -4.3298      2.00000
    231      -4.3010      2.00000
    232      -4.2439      2.00000
    233      -4.1618      2.00000
    234      -4.0763      2.00000
    235      -3.9191      2.00000
    236      -3.8815      2.00000
    237      -3.8452      2.00000
    238      -3.8336      2.00000
    239      -3.7606      2.00000
    240      -3.7350      2.10600
    241      -3.7191      0.07484
    242      -3.4677      0.00000
    243      -3.2675      0.00000
    244      -3.1066      0.00000
    245      -2.9679      0.00000
    246      -2.9268      0.00000
    247      -2.7796      0.00000
    248      -2.7365      0.00000
    249      -2.6445      0.00000
    250      -2.4343      0.00000
    251      -2.3456      0.00000
    252      -2.2358      0.00000
    253      -2.1682      0.00000
    254      -2.0658      0.00000
    255      -2.0327      0.00000
    256      -1.9489      0.00000
    257      -1.9138      0.00000
    258      -1.8526      0.00000
    259      -1.7783      0.00000
    260      -1.7212      0.00000
    261      -1.6819      0.00000
    262      -1.6615      0.00000
    263      -1.5508      0.00000
    264      -1.5080      0.00000
    265      -1.4391      0.00000
    266      -1.3893      0.00000
    267      -1.3359      0.00000
    268      -1.2380      0.00000
    269      -1.2157      0.00000
    270      -1.1865      0.00000
    271      -1.0860      0.00000
    272      -1.0420      0.00000
    273      -1.0242      0.00000
    274      -0.9325      0.00000
    275      -0.8879      0.00000
    276      -0.7821      0.00000
    277      -0.7386      0.00000
    278      -0.6330      0.00000
    279      -0.5960      0.00000
    280      -0.5861      0.00000
    281      -0.4835      0.00000
    282      -0.4398      0.00000
    283      -0.4258      0.00000
    284      -0.3336      0.00000
    285      -0.2891      0.00000
    286      -0.2211      0.00000
    287      -0.1843      0.00000
    288      -0.1401      0.00000
    289      -0.0354      0.00000
    290      -0.0298      0.00000
    291       0.0093      0.00000
    292       0.0338      0.00000
    293       0.1141      0.00000
    294       0.1535      0.00000
    295       0.1587      0.00000
    296       0.2635      0.00000
    297       0.2754      0.00000
    298       0.3070      0.00000
    299       0.3110      0.00000
    300       0.4129      0.00000
    301       0.4571      0.00000
    302       0.5190      0.00000
    303       0.5621      0.00000
    304       0.6064      0.00000
    305       0.6880      0.00000
    306       0.7114      0.00000
    307       0.7557      0.00000
    308       0.7799      0.00000
    309       0.8606      0.00000
    310       0.8994      0.00000
    311       0.9052      0.00000
    312       0.9926      0.00000
    313       1.0100      0.00000
    314       1.0543      0.00000
    315       1.1503      0.00000
    316       1.1600      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0313      2.00000
      2     -24.8216      2.00000
      3     -24.7778      2.00000
      4     -24.7111      2.00000
      5     -24.3719      2.00000
      6     -24.2530      2.00000
      7     -24.0994      2.00000
      8     -23.9556      2.00000
      9     -23.7976      2.00000
     10     -23.6513      2.00000
     11     -23.5025      2.00000
     12     -23.3532      2.00000
     13     -23.2038      2.00000
     14     -23.0549      2.00000
     15     -22.9057      2.00000
     16     -22.7565      2.00000
     17     -22.6073      2.00000
     18     -22.4580      2.00000
     19     -22.3088      2.00000
     20     -22.1595      2.00000
     21     -22.0103      2.00000
     22     -21.8610      2.00000
     23     -21.7117      2.00000
     24     -21.5624      2.00000
     25     -21.4131      2.00000
     26     -21.2638      2.00000
     27     -21.1145      2.00000
     28     -20.9652      2.00000
     29     -20.8160      2.00000
     30     -20.6667      2.00000
     31     -20.5174      2.00000
     32     -20.3681      2.00000
     33     -20.2189      2.00000
     34     -20.0695      2.00000
     35     -19.9199      2.00000
     36     -19.7710      2.00000
     37     -19.6222      2.00000
     38     -19.4703      2.00000
     39     -19.3207      2.00000
     40     -19.1782      2.00000
     41     -19.0227      2.00000
     42     -18.8528      2.00000
     43     -18.7440      2.00000
     44     -18.6209      2.00000
     45     -18.3494      2.00000
     46     -18.3059      2.00000
     47     -18.2638      2.00000
     48     -18.1910      2.00000
     49     -16.7361      2.00000
     50     -16.5361      2.00000
     51     -16.4867      2.00000
     52     -16.4190      2.00000
     53     -15.9479      2.00000
     54     -15.8835      2.00000
     55     -15.7146      2.00000
     56     -15.5851      2.00000
     57     -15.3935      2.00000
     58     -15.2578      2.00000
     59     -15.1065      2.00000
     60     -14.9595      2.00000
     61     -14.8065      2.00000
     62     -14.6588      2.00000
     63     -14.5095      2.00000
     64     -14.3603      2.00000
     65     -14.2109      2.00000
     66     -14.0618      2.00000
     67     -13.9126      2.00000
     68     -13.7633      2.00000
     69     -13.6141      2.00000
     70     -13.4648      2.00000
     71     -13.3155      2.00000
     72     -13.1662      2.00000
     73     -13.0169      2.00000
     74     -12.8676      2.00000
     75     -12.7184      2.00000
     76     -12.5691      2.00000
     77     -12.4198      2.00000
     78     -12.2706      2.00000
     79     -12.1213      2.00000
     80     -11.9720      2.00000
     81     -11.8228      2.00000
     82     -11.6733      2.00000
     83     -11.5766      2.00000
     84     -11.5238      2.00000
     85     -11.4671      2.00000
     86     -11.3854      2.00000
     87     -11.3751      2.00000
     88     -11.2584      2.00000
     89     -11.2258      2.00000
     90     -11.2068      2.00000
     91     -11.1494      2.00000
     92     -11.0737      2.00000
     93     -10.9851      2.00000
     94     -10.9257      2.00000
     95     -10.9065      2.00000
     96     -10.8132      2.00000
     97     -10.7824      2.00000
     98     -10.7574      2.00000
     99     -10.7163      2.00000
    100     -10.6833      2.00000
    101     -10.6209      2.00000
    102     -10.6144      2.00000
    103     -10.5659      2.00000
    104     -10.5576      2.00000
    105     -10.4636      2.00000
    106     -10.4551      2.00000
    107     -10.4012      2.00000
    108     -10.3795      2.00000
    109     -10.3378      2.00000
    110     -10.2743      2.00000
    111     -10.2292      2.00000
    112     -10.2092      2.00000
    113     -10.1824      2.00000
    114     -10.1214      2.00000
    115     -10.0573      2.00000
    116     -10.0251      2.00000
    117      -9.9695      2.00000
    118      -9.9095      2.00000
    119      -9.8860      2.00000
    120      -9.8762      2.00000
    121      -9.8224      2.00000
    122      -9.7594      2.00000
    123      -9.7345      2.00000
    124      -9.7240      2.00000
    125      -9.7088      2.00000
    126      -9.6692      2.00000
    127      -9.6076      2.00000
    128      -9.5994      2.00000
    129      -9.5721      2.00000
    130      -9.5202      2.00000
    131      -9.4573      2.00000
    132      -9.4227      2.00000
    133      -9.3710      2.00000
    134      -9.3085      2.00000
    135      -9.2740      2.00000
    136      -9.2219      2.00000
    137      -9.1594      2.00000
    138      -9.1246      2.00000
    139      -9.0725      2.00000
    140      -9.0100      2.00000
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    143      -8.8609      2.00000
    144      -8.8262      2.00000
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    150      -8.5278      2.00000
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    152      -8.4132      2.00000
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    170      -7.5176      2.00000
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    175      -7.2814      2.00000
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    179      -7.0697      2.00000
    180      -7.0351      2.00000
    181      -6.9827      2.00000
    182      -6.9205      2.00000
    183      -6.8858      2.00000
    184      -6.8336      2.00000
    185      -6.7713      2.00000
    186      -6.7365      2.00000
    187      -6.6839      2.00000
    188      -6.6219      2.00000
    189      -6.5873      2.00000
    190      -6.5337      2.00000
    191      -6.4723      2.00000
    192      -6.4379      2.00000
    193      -6.3853      2.00000
    194      -6.3232      2.00000
    195      -6.2886      2.00000
    196      -6.2372      2.00000
    197      -6.1744      2.00000
    198      -6.1393      2.00000
    199      -6.0819      2.00000
    200      -6.0232      2.00000
    201      -5.9897      2.00000
    202      -5.9282      2.00000
    203      -5.8717      2.00000
    204      -5.8399      2.00000
    205      -5.7861      2.00000
    206      -5.7249      2.00000
    207      -5.6906      2.00000
    208      -5.6391      2.00000
    209      -5.5766      2.00000
    210      -5.5407      2.00000
    211      -5.4573      2.00000
    212      -5.4049      2.00000
    213      -5.3865      2.00000
    214      -5.3047      2.00000
    215      -5.2482      2.00000
    216      -5.2195      2.00000
    217      -5.1575      2.00000
    218      -5.1113      2.00000
    219      -5.0815      2.00000
    220      -4.9959      2.00000
    221      -4.9634      2.00000
    222      -4.9273      2.00000
    223      -4.8450      2.00000
    224      -4.7821      2.00000
    225      -4.6839      2.00000
    226      -4.6362      2.00000
    227      -4.5209      2.00000
    228      -4.4876      2.00000
    229      -4.4511      2.00000
    230      -4.3407      2.00000
    231      -4.2849      2.00000
    232      -4.2428      2.00000
    233      -4.1548      2.00000
    234      -4.0917      2.00000
    235      -3.9132      2.00000
    236      -3.8827      2.00000
    237      -3.8458      2.00000
    238      -3.8361      2.00000
    239      -3.7637      2.00000
    240      -3.7272      2.00560
    241      -3.7196      0.17609
    242      -3.4764      0.00000
    243      -3.2968      0.00000
    244      -3.1411      0.00000
    245      -2.9433      0.00000
    246      -2.9170      0.00000
    247      -2.7959      0.00000
    248      -2.7121      0.00000
    249      -2.5738      0.00000
    250      -2.4301      0.00000
    251      -2.3805      0.00000
    252      -2.2472      0.00000
    253      -2.1585      0.00000
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    255      -2.0245      0.00000
    256      -1.9500      0.00000
    257      -1.8899      0.00000
    258      -1.8498      0.00000
    259      -1.8280      0.00000
    260      -1.7073      0.00000
    261      -1.6798      0.00000
    262      -1.6335      0.00000
    263      -1.5400      0.00000
    264      -1.5101      0.00000
    265      -1.4047      0.00000
    266      -1.3838      0.00000
    267      -1.3402      0.00000
    268      -1.2334      0.00000
    269      -1.2002      0.00000
    270      -1.1365      0.00000
    271      -1.0803      0.00000
    272      -1.0454      0.00000
    273      -0.9861      0.00000
    274      -0.9295      0.00000
    275      -0.8904      0.00000
    276      -0.8414      0.00000
    277      -0.7803      0.00000
    278      -0.7396      0.00000
    279      -0.6307      0.00000
    280      -0.6040      0.00000
    281      -0.5895      0.00000
    282      -0.4811      0.00000
    283      -0.4402      0.00000
    284      -0.3937      0.00000
    285      -0.3317      0.00000
    286      -0.2903      0.00000
    287      -0.2068      0.00000
    288      -0.1823      0.00000
    289      -0.1406      0.00000
    290      -0.0331      0.00000
    291       0.0086      0.00000
    292       0.0859      0.00000
    293       0.1163      0.00000
    294       0.1581      0.00000
    295       0.2394      0.00000
    296       0.2652      0.00000
    297       0.2737      0.00000
    298       0.3074      0.00000
    299       0.4148      0.00000
    300       0.4566      0.00000
    301       0.5563      0.00000
    302       0.5642      0.00000
    303       0.6058      0.00000
    304       0.7125      0.00000
    305       0.7143      0.00000
    306       0.7551      0.00000
    307       0.7695      0.00000
    308       0.8626      0.00000
    309       0.9040      0.00000
    310       0.9057      0.00000
    311       0.9469      0.00000
    312       1.0119      0.00000
    313       1.0537      0.00000
    314       1.0787      0.00000
    315       1.1129      0.00000
    316       1.1615      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0309      2.00000
      2     -24.8238      2.00000
      3     -24.7758      2.00000
      4     -24.7113      2.00000
      5     -24.3717      2.00000
      6     -24.2533      2.00000
      7     -24.0994      2.00000
      8     -23.9556      2.00000
      9     -23.7976      2.00000
     10     -23.6513      2.00000
     11     -23.5025      2.00000
     12     -23.3532      2.00000
     13     -23.2038      2.00000
     14     -23.0549      2.00000
     15     -22.9057      2.00000
     16     -22.7565      2.00000
     17     -22.6073      2.00000
     18     -22.4580      2.00000
     19     -22.3088      2.00000
     20     -22.1595      2.00000
     21     -22.0103      2.00000
     22     -21.8610      2.00000
     23     -21.7117      2.00000
     24     -21.5624      2.00000
     25     -21.4131      2.00000
     26     -21.2638      2.00000
     27     -21.1145      2.00000
     28     -20.9652      2.00000
     29     -20.8160      2.00000
     30     -20.6667      2.00000
     31     -20.5174      2.00000
     32     -20.3681      2.00000
     33     -20.2189      2.00000
     34     -20.0695      2.00000
     35     -19.9199      2.00000
     36     -19.7710      2.00000
     37     -19.6222      2.00000
     38     -19.4703      2.00000
     39     -19.3207      2.00000
     40     -19.1782      2.00000
     41     -19.0226      2.00000
     42     -18.8528      2.00000
     43     -18.7442      2.00000
     44     -18.6207      2.00000
     45     -18.3474      2.00000
     46     -18.3097      2.00000
     47     -18.2627      2.00000
     48     -18.1904      2.00000
     49     -16.7363      2.00000
     50     -16.5389      2.00000
     51     -16.4838      2.00000
     52     -16.4188      2.00000
     53     -15.9483      2.00000
     54     -15.8837      2.00000
     55     -15.7144      2.00000
     56     -15.5850      2.00000
     57     -15.3936      2.00000
     58     -15.2578      2.00000
     59     -15.1065      2.00000
     60     -14.9595      2.00000
     61     -14.8065      2.00000
     62     -14.6588      2.00000
     63     -14.5095      2.00000
     64     -14.3604      2.00000
     65     -14.2109      2.00000
     66     -14.0618      2.00000
     67     -13.9126      2.00000
     68     -13.7633      2.00000
     69     -13.6141      2.00000
     70     -13.4648      2.00000
     71     -13.3155      2.00000
     72     -13.1662      2.00000
     73     -13.0169      2.00000
     74     -12.8676      2.00000
     75     -12.7184      2.00000
     76     -12.5691      2.00000
     77     -12.4198      2.00000
     78     -12.2706      2.00000
     79     -12.1213      2.00000
     80     -11.9720      2.00000
     81     -11.8228      2.00000
     82     -11.6733      2.00000
     83     -11.5585      2.00000
     84     -11.5238      2.00000
     85     -11.4571      2.00000
     86     -11.3751      2.00000
     87     -11.3515      2.00000
     88     -11.2869      2.00000
     89     -11.2314      2.00000
     90     -11.2258      2.00000
     91     -11.2053      2.00000
     92     -11.0737      2.00000
     93     -10.9316      2.00000
     94     -10.9257      2.00000
     95     -10.8921      2.00000
     96     -10.7984      2.00000
     97     -10.7824      2.00000
     98     -10.7545      2.00000
     99     -10.7348      2.00000
    100     -10.7197      2.00000
    101     -10.6208      2.00000
    102     -10.6149      2.00000
    103     -10.5651      2.00000
    104     -10.5299      2.00000
    105     -10.4641      2.00000
    106     -10.4550      2.00000
    107     -10.4108      2.00000
    108     -10.3861      2.00000
    109     -10.3380      2.00000
    110     -10.2778      2.00000
    111     -10.2212      2.00000
    112     -10.2092      2.00000
    113     -10.1667      2.00000
    114     -10.1259      2.00000
    115     -10.0643      2.00000
    116     -10.0242      2.00000
    117      -9.9751      2.00000
    118      -9.9123      2.00000
    119      -9.8853      2.00000
    120      -9.8691      2.00000
    121      -9.8260      2.00000
    122      -9.7596      2.00000
    123      -9.7357      2.00000
    124      -9.7181      2.00000
    125      -9.7078      2.00000
    126      -9.6746      2.00000
    127      -9.6085      2.00000
    128      -9.5997      2.00000
    129      -9.5655      2.00000
    130      -9.5255      2.00000
    131      -9.4587      2.00000
    132      -9.4169      2.00000
    133      -9.3763      2.00000
    134      -9.3096      2.00000
    135      -9.2677      2.00000
    136      -9.2272      2.00000
    137      -9.1602      2.00000
    138      -9.1184      2.00000
    139      -9.0778      2.00000
    140      -9.0110      2.00000
    141      -8.9691      2.00000
    142      -8.9287      2.00000
    143      -8.8619      2.00000
    144      -8.8200      2.00000
    145      -8.7794      2.00000
    146      -8.7127      2.00000
    147      -8.6708      2.00000
    148      -8.6302      2.00000
    149      -8.5634      2.00000
    150      -8.5216      2.00000
    151      -8.4809      2.00000
    152      -8.4142      2.00000
    153      -8.3724      2.00000
    154      -8.3317      2.00000
    155      -8.2650      2.00000
    156      -8.2231      2.00000
    157      -8.1824      2.00000
    158      -8.1157      2.00000
    159      -8.0739      2.00000
    160      -8.0331      2.00000
    161      -7.9664      2.00000
    162      -7.9246      2.00000
    163      -7.8838      2.00000
    164      -7.8172      2.00000
    165      -7.7753      2.00000
    166      -7.7346      2.00000
    167      -7.6679      2.00000
    168      -7.6260      2.00000
    169      -7.5853      2.00000
    170      -7.5186      2.00000
    171      -7.4767      2.00000
    172      -7.4360      2.00000
    173      -7.3693      2.00000
    174      -7.3275      2.00000
    175      -7.2867      2.00000
    176      -7.2200      2.00000
    177      -7.1782      2.00000
    178      -7.1373      2.00000
    179      -7.0707      2.00000
    180      -7.0289      2.00000
    181      -6.9881      2.00000
    182      -6.9214      2.00000
    183      -6.8796      2.00000
    184      -6.8390      2.00000
    185      -6.7722      2.00000
    186      -6.7303      2.00000
    187      -6.6894      2.00000
    188      -6.6228      2.00000
    189      -6.5810      2.00000
    190      -6.5392      2.00000
    191      -6.4731      2.00000
    192      -6.4317      2.00000
    193      -6.3907      2.00000
    194      -6.3241      2.00000
    195      -6.2824      2.00000
    196      -6.2428      2.00000
    197      -6.1755      2.00000
    198      -6.1330      2.00000
    199      -6.0880      2.00000
    200      -6.0239      2.00000
    201      -5.9835      2.00000
    202      -5.9343      2.00000
    203      -5.8714      2.00000
    204      -5.8338      2.00000
    205      -5.7925      2.00000
    206      -5.7252      2.00000
    207      -5.6840      2.00000
    208      -5.6461      2.00000
    209      -5.5782      2.00000
    210      -5.5344      2.00000
    211      -5.4650      2.00000
    212      -5.4025      2.00000
    213      -5.3802      2.00000
    214      -5.3136      2.00000
    215      -5.2414      2.00000
    216      -5.2169      2.00000
    217      -5.1706      2.00000
    218      -5.1064      2.00000
    219      -5.0766      2.00000
    220      -5.0059      2.00000
    221      -4.9586      2.00000
    222      -4.9231      2.00000
    223      -4.8441      2.00000
    224      -4.7713      2.00000
    225      -4.7022      2.00000
    226      -4.6250      2.00000
    227      -4.5421      2.00000
    228      -4.4966      2.00000
    229      -4.4320      2.00000
    230      -4.3505      2.00000
    231      -4.2845      2.00000
    232      -4.2126      2.00000
    233      -4.1475      2.00000
    234      -4.1244      2.00000
    235      -3.9079      2.00000
    236      -3.8806      2.00000
    237      -3.8528      2.00000
    238      -3.8387      2.00000
    239      -3.7528      2.00000
    240      -3.7268      1.90145
    241      -3.7230      0.48185
    242      -3.4797      0.00000
    243      -3.3479      0.00000
    244      -3.1684      0.00000
    245      -2.9761      0.00000
    246      -2.8803      0.00000
    247      -2.7557      0.00000
    248      -2.6659      0.00000
    249      -2.5492      0.00000
    250      -2.4364      0.00000
    251      -2.3345      0.00000
    252      -2.2658      0.00000
    253      -2.2250      0.00000
    254      -2.1587      0.00000
    255      -2.0309      0.00000
    256      -1.9920      0.00000
    257      -1.8752      0.00000
    258      -1.8291      0.00000
    259      -1.7144      0.00000
    260      -1.6732      0.00000
    261      -1.6636      0.00000
    262      -1.5551      0.00000
    263      -1.5048      0.00000
    264      -1.4728      0.00000
    265      -1.4030      0.00000
    266      -1.3792      0.00000
    267      -1.3423      0.00000
    268      -1.2503      0.00000
    269      -1.2314      0.00000
    270      -1.1839      0.00000
    271      -1.0978      0.00000
    272      -1.0821      0.00000
    273      -1.0301      0.00000
    274      -0.9599      0.00000
    275      -0.9428      0.00000
    276      -0.8771      0.00000
    277      -0.8236      0.00000
    278      -0.7938      0.00000
    279      -0.7247      0.00000
    280      -0.6440      0.00000
    281      -0.5740      0.00000
    282      -0.5598      0.00000
    283      -0.4946      0.00000
    284      -0.4242      0.00000
    285      -0.3454      0.00000
    286      -0.2744      0.00000
    287      -0.2335      0.00000
    288      -0.1960      0.00000
    289      -0.1247      0.00000
    290      -0.0467      0.00000
    291       0.0042      0.00000
    292       0.0248      0.00000
    293       0.1025      0.00000
    294       0.1739      0.00000
    295       0.2366      0.00000
    296       0.2520      0.00000
    297       0.3233      0.00000
    298       0.4010      0.00000
    299       0.4421      0.00000
    300       0.4726      0.00000
    301       0.5504      0.00000
    302       0.5729      0.00000
    303       0.6220      0.00000
    304       0.6996      0.00000
    305       0.7450      0.00000
    306       0.7712      0.00000
    307       0.8490      0.00000
    308       0.9124      0.00000
    309       0.9205      0.00000
    310       0.9767      0.00000
    311       0.9982      0.00000
    312       1.0697      0.00000
    313       1.0908      0.00000
    314       1.1475      0.00000
    315       1.1787      0.00000
    316       1.2191      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0219      2.00000
      2     -24.8124      2.00000
      3     -24.7710      2.00000
      4     -24.7208      2.00000
      5     -24.3648      2.00000
      6     -24.2516      2.00000
      7     -24.0960      2.00000
      8     -23.9535      2.00000
      9     -23.7945      2.00000
     10     -23.6487      2.00000
     11     -23.4998      2.00000
     12     -23.3505      2.00000
     13     -23.2010      2.00000
     14     -23.0522      2.00000
     15     -22.9030      2.00000
     16     -22.7537      2.00000
     17     -22.6045      2.00000
     18     -22.4553      2.00000
     19     -22.3061      2.00000
     20     -22.1568      2.00000
     21     -22.0075      2.00000
     22     -21.8582      2.00000
     23     -21.7089      2.00000
     24     -21.5597      2.00000
     25     -21.4104      2.00000
     26     -21.2611      2.00000
     27     -21.1118      2.00000
     28     -20.9625      2.00000
     29     -20.8133      2.00000
     30     -20.6640      2.00000
     31     -20.5147      2.00000
     32     -20.3654      2.00000
     33     -20.2162      2.00000
     34     -20.0668      2.00000
     35     -19.9171      2.00000
     36     -19.7683      2.00000
     37     -19.6195      2.00000
     38     -19.4675      2.00000
     39     -19.3178      2.00000
     40     -19.1758      2.00000
     41     -19.0202      2.00000
     42     -18.8483      2.00000
     43     -18.7422      2.00000
     44     -18.6206      2.00000
     45     -18.3379      2.00000
     46     -18.2952      2.00000
     47     -18.2772      2.00000
     48     -18.1972      2.00000
     49     -16.7314      2.00000
     50     -16.5254      2.00000
     51     -16.4851      2.00000
     52     -16.4167      2.00000
     53     -15.9442      2.00000
     54     -15.8815      2.00000
     55     -15.7117      2.00000
     56     -15.5827      2.00000
     57     -15.3905      2.00000
     58     -15.2552      2.00000
     59     -15.1038      2.00000
     60     -14.9569      2.00000
     61     -14.8037      2.00000
     62     -14.6561      2.00000
     63     -14.5068      2.00000
     64     -14.3576      2.00000
     65     -14.2082      2.00000
     66     -14.0591      2.00000
     67     -13.9099      2.00000
     68     -13.7606      2.00000
     69     -13.6113      2.00000
     70     -13.4621      2.00000
     71     -13.3128      2.00000
     72     -13.1635      2.00000
     73     -13.0142      2.00000
     74     -12.8649      2.00000
     75     -12.7156      2.00000
     76     -12.5664      2.00000
     77     -12.4171      2.00000
     78     -12.2678      2.00000
     79     -12.1185      2.00000
     80     -11.9693      2.00000
     81     -11.8201      2.00000
     82     -11.6706      2.00000
     83     -11.5857      2.00000
     84     -11.5210      2.00000
     85     -11.5101      2.00000
     86     -11.4330      2.00000
     87     -11.4023      2.00000
     88     -11.3723      2.00000
     89     -11.2637      2.00000
     90     -11.2402      2.00000
     91     -11.2231      2.00000
     92     -11.0711      2.00000
     93     -10.9431      2.00000
     94     -10.9229      2.00000
     95     -10.9097      2.00000
     96     -10.8359      2.00000
     97     -10.8102      2.00000
     98     -10.7795      2.00000
     99     -10.7476      2.00000
    100     -10.7104      2.00000
    101     -10.6379      2.00000
    102     -10.6183      2.00000
    103     -10.5928      2.00000
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    105     -10.4792      2.00000
    106     -10.4528      2.00000
    107     -10.4493      2.00000
    108     -10.4178      2.00000
    109     -10.3345      2.00000
    110     -10.2738      2.00000
    111     -10.2405      2.00000
    112     -10.2155      2.00000
    113     -10.2058      2.00000
    114     -10.1312      2.00000
    115     -10.0777      2.00000
    116     -10.0629      2.00000
    117      -9.9747      2.00000
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    120      -9.8848      2.00000
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    128      -9.6037      2.00000
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    150      -8.5593      2.00000
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    181      -6.9879      2.00000
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    185      -6.7868      2.00000
    186      -6.7679      2.00000
    187      -6.6893      2.00000
    188      -6.6375      2.00000
    189      -6.6187      2.00000
    190      -6.5390      2.00000
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    194      -6.3389      2.00000
    195      -6.3196      2.00000
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    198      -6.1703      2.00000
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    200      -6.0394      2.00000
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    202      -5.9335      2.00000
    203      -5.8896      2.00000
    204      -5.8691      2.00000
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    206      -5.7413      2.00000
    207      -5.7176      2.00000
    208      -5.6473      2.00000
    209      -5.5904      2.00000
    210      -5.5706      2.00000
    211      -5.4638      2.00000
    212      -5.4347      2.00000
    213      -5.4051      2.00000
    214      -5.3069      2.00000
    215      -5.2840      2.00000
    216      -5.2229      2.00000
    217      -5.1667      2.00000
    218      -5.1288      2.00000
    219      -5.0917      2.00000
    220      -5.0091      2.00000
    221      -4.9645      2.00000
    222      -4.9550      2.00000
    223      -4.8332      2.00000
    224      -4.8087      2.00000
    225      -4.6795      2.00000
    226      -4.6573      2.00000
    227      -4.5827      2.00000
    228      -4.4970      2.00000
    229      -4.4337      2.00000
    230      -4.3498      2.00000
    231      -4.2955      2.00000
    232      -4.2227      2.00000
    233      -4.1150      2.00000
    234      -4.0574      2.00000
    235      -3.9412      2.00000
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    237      -3.8431      2.00000
    238      -3.7921      2.00000
    239      -3.7450      2.00000
    240      -3.7283      2.12742
    241      -3.7019      0.00000
    242      -3.4790      0.00000
    243      -3.3204      0.00000
    244      -3.1610      0.00000
    245      -3.0320      0.00000
    246      -2.8977      0.00000
    247      -2.7778      0.00000
    248      -2.7223      0.00000
    249      -2.4767      0.00000
    250      -2.4279      0.00000
    251      -2.3135      0.00000
    252      -2.2489      0.00000
    253      -2.1557      0.00000
    254      -2.0943      0.00000
    255      -2.0047      0.00000
    256      -1.9928      0.00000
    257      -1.8221      0.00000
    258      -1.7988      0.00000
    259      -1.6687      0.00000
    260      -1.6150      0.00000
    261      -1.4968      0.00000
    262      -1.4782      0.00000
    263      -1.4440      0.00000
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    265      -1.3150      0.00000
    266      -1.2232      0.00000
    267      -1.1953      0.00000
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    269      -1.0952      0.00000
    270      -1.0491      0.00000
    271      -0.9976      0.00000
    272      -0.9771      0.00000
    273      -0.8971      0.00000
    274      -0.8497      0.00000
    275      -0.8223      0.00000
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    281      -0.4492      0.00000
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    283      -0.3735      0.00000
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    287      -0.0753      0.00000
    288      -0.0034      0.00000
    289       0.0013      0.00000
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    300       0.4972      0.00000
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    302       0.5958      0.00000
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    305       0.7450      0.00000
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    313       1.0435      0.00000
    314       1.0561      0.00000
    315       1.1197      0.00000
    316       1.1929      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
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      2     -24.8125      2.00000
      3     -24.7710      2.00000
      4     -24.7208      2.00000
      5     -24.3648      2.00000
      6     -24.2516      2.00000
      7     -24.0960      2.00000
      8     -23.9535      2.00000
      9     -23.7945      2.00000
     10     -23.6487      2.00000
     11     -23.4998      2.00000
     12     -23.3505      2.00000
     13     -23.2010      2.00000
     14     -23.0522      2.00000
     15     -22.9030      2.00000
     16     -22.7537      2.00000
     17     -22.6045      2.00000
     18     -22.4553      2.00000
     19     -22.3061      2.00000
     20     -22.1568      2.00000
     21     -22.0075      2.00000
     22     -21.8582      2.00000
     23     -21.7089      2.00000
     24     -21.5597      2.00000
     25     -21.4104      2.00000
     26     -21.2611      2.00000
     27     -21.1118      2.00000
     28     -20.9625      2.00000
     29     -20.8133      2.00000
     30     -20.6640      2.00000
     31     -20.5147      2.00000
     32     -20.3654      2.00000
     33     -20.2162      2.00000
     34     -20.0668      2.00000
     35     -19.9171      2.00000
     36     -19.7683      2.00000
     37     -19.6195      2.00000
     38     -19.4675      2.00000
     39     -19.3178      2.00000
     40     -19.1758      2.00000
     41     -19.0202      2.00000
     42     -18.8483      2.00000
     43     -18.7422      2.00000
     44     -18.6205      2.00000
     45     -18.3378      2.00000
     46     -18.2955      2.00000
     47     -18.2772      2.00000
     48     -18.1971      2.00000
     49     -16.7318      2.00000
     50     -16.5293      2.00000
     51     -16.4812      2.00000
     52     -16.4163      2.00000
     53     -15.9445      2.00000
     54     -15.8816      2.00000
     55     -15.7113      2.00000
     56     -15.5826      2.00000
     57     -15.3907      2.00000
     58     -15.2552      2.00000
     59     -15.1038      2.00000
     60     -14.9569      2.00000
     61     -14.8038      2.00000
     62     -14.6561      2.00000
     63     -14.5068      2.00000
     64     -14.3577      2.00000
     65     -14.2082      2.00000
     66     -14.0591      2.00000
     67     -13.9099      2.00000
     68     -13.7606      2.00000
     69     -13.6114      2.00000
     70     -13.4621      2.00000
     71     -13.3128      2.00000
     72     -13.1635      2.00000
     73     -13.0142      2.00000
     74     -12.8650      2.00000
     75     -12.7157      2.00000
     76     -12.5664      2.00000
     77     -12.4171      2.00000
     78     -12.2679      2.00000
     79     -12.1186      2.00000
     80     -11.9693      2.00000
     81     -11.8201      2.00000
     82     -11.6706      2.00000
     83     -11.5817      2.00000
     84     -11.5211      2.00000
     85     -11.5095      2.00000
     86     -11.4157      2.00000
     87     -11.4026      2.00000
     88     -11.3724      2.00000
     89     -11.2705      2.00000
     90     -11.2231      2.00000
     91     -11.2087      2.00000
     92     -11.0711      2.00000
     93     -11.0037      2.00000
     94     -10.9230      2.00000
     95     -10.9182      2.00000
     96     -10.8315      2.00000
     97     -10.8108      2.00000
     98     -10.7796      2.00000
     99     -10.7497      2.00000
    100     -10.7066      2.00000
    101     -10.6197      2.00000
    102     -10.6182      2.00000
    103     -10.5905      2.00000
    104     -10.5667      2.00000
    105     -10.4813      2.00000
    106     -10.4526      2.00000
    107     -10.4453      2.00000
    108     -10.4128      2.00000
    109     -10.3347      2.00000
    110     -10.2796      2.00000
    111     -10.2489      2.00000
    112     -10.2165      2.00000
    113     -10.2060      2.00000
    114     -10.1359      2.00000
    115     -10.0808      2.00000
    116     -10.0551      2.00000
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    120      -9.8838      2.00000
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    124      -9.7237      2.00000
    125      -9.7143      2.00000
    126      -9.6778      2.00000
    127      -9.6249      2.00000
    128      -9.5991      2.00000
    129      -9.5954      2.00000
    130      -9.5294      2.00000
    131      -9.4751      2.00000
    132      -9.4490      2.00000
    133      -9.3796      2.00000
    134      -9.3258      2.00000
    135      -9.3000      2.00000
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    138      -9.1508      2.00000
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    140      -9.0273      2.00000
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    144      -8.8524      2.00000
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    148      -8.6336      2.00000
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    150      -8.5540      2.00000
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    170      -7.5349      2.00000
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    205      -5.7944      2.00000
    206      -5.7420      2.00000
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    210      -5.5664      2.00000
    211      -5.4630      2.00000
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    213      -5.4024      2.00000
    214      -5.3051      2.00000
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    218      -5.1271      2.00000
    219      -5.0902      2.00000
    220      -5.0105      2.00000
    221      -4.9652      2.00000
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    223      -4.8344      2.00000
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    245      -3.0450      0.00000
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    249      -2.4684      0.00000
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    256      -1.9482      0.00000
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    258      -1.7693      0.00000
    259      -1.6652      0.00000
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    262      -1.4949      0.00000
    263      -1.4563      0.00000
    264      -1.3563      0.00000
    265      -1.3030      0.00000
    266      -1.1976      0.00000
    267      -1.1767      0.00000
    268      -1.1386      0.00000
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    270      -1.0405      0.00000
    271      -1.0022      0.00000
    272      -0.9661      0.00000
    273      -0.8862      0.00000
    274      -0.8388      0.00000
    275      -0.8114      0.00000
    276      -0.7365      0.00000
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    280      -0.5035      0.00000
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    285      -0.2381      0.00000
    286      -0.1387      0.00000
    287      -0.1185      0.00000
    288      -0.0887      0.00000
    289       0.0120      0.00000
    290       0.0530      0.00000
    291       0.0622      0.00000
    292       0.1604      0.00000
    293       0.1627      0.00000
    294       0.2098      0.00000
    295       0.2842      0.00000
    296       0.3109      0.00000
    297       0.3591      0.00000
    298       0.4171      0.00000
    299       0.4600      0.00000
    300       0.4856      0.00000
    301       0.5085      0.00000
    302       0.5461      0.00000
    303       0.6087      0.00000
    304       0.6184      0.00000
    305       0.6578      0.00000
    306       0.7585      0.00000
    307       0.8070      0.00000
    308       0.9077      0.00000
    309       0.9134      0.00000
    310       0.9554      0.00000
    311       0.9584      0.00000
    312       1.0113      0.00000
    313       1.0571      0.00000
    314       1.1056      0.00000
    315       1.1621      0.00000
    316       1.2064      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0218      2.00000
      2     -24.8126      2.00000
      3     -24.7710      2.00000
      4     -24.7208      2.00000
      5     -24.3647      2.00000
      6     -24.2517      2.00000
      7     -24.0960      2.00000
      8     -23.9535      2.00000
      9     -23.7945      2.00000
     10     -23.6487      2.00000
     11     -23.4998      2.00000
     12     -23.3505      2.00000
     13     -23.2010      2.00000
     14     -23.0522      2.00000
     15     -22.9030      2.00000
     16     -22.7537      2.00000
     17     -22.6045      2.00000
     18     -22.4553      2.00000
     19     -22.3061      2.00000
     20     -22.1568      2.00000
     21     -22.0075      2.00000
     22     -21.8582      2.00000
     23     -21.7089      2.00000
     24     -21.5597      2.00000
     25     -21.4104      2.00000
     26     -21.2611      2.00000
     27     -21.1118      2.00000
     28     -20.9625      2.00000
     29     -20.8133      2.00000
     30     -20.6640      2.00000
     31     -20.5147      2.00000
     32     -20.3654      2.00000
     33     -20.2162      2.00000
     34     -20.0668      2.00000
     35     -19.9171      2.00000
     36     -19.7683      2.00000
     37     -19.6195      2.00000
     38     -19.4675      2.00000
     39     -19.3178      2.00000
     40     -19.1758      2.00000
     41     -19.0202      2.00000
     42     -18.8483      2.00000
     43     -18.7422      2.00000
     44     -18.6205      2.00000
     45     -18.3375      2.00000
     46     -18.2960      2.00000
     47     -18.2772      2.00000
     48     -18.1969      2.00000
     49     -16.7325      2.00000
     50     -16.5345      2.00000
     51     -16.4759      2.00000
     52     -16.4155      2.00000
     53     -15.9450      2.00000
     54     -15.8819      2.00000
     55     -15.7107      2.00000
     56     -15.5823      2.00000
     57     -15.3909      2.00000
     58     -15.2553      2.00000
     59     -15.1038      2.00000
     60     -14.9569      2.00000
     61     -14.8038      2.00000
     62     -14.6562      2.00000
     63     -14.5068      2.00000
     64     -14.3577      2.00000
     65     -14.2083      2.00000
     66     -14.0592      2.00000
     67     -13.9099      2.00000
     68     -13.7607      2.00000
     69     -13.6114      2.00000
     70     -13.4622      2.00000
     71     -13.3129      2.00000
     72     -13.1636      2.00000
     73     -13.0143      2.00000
     74     -12.8650      2.00000
     75     -12.7157      2.00000
     76     -12.5665      2.00000
     77     -12.4172      2.00000
     78     -12.2679      2.00000
     79     -12.1186      2.00000
     80     -11.9694      2.00000
     81     -11.8202      2.00000
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     84     -11.5211      2.00000
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     87     -11.3773      2.00000
     88     -11.3724      2.00000
     89     -11.2474      2.00000
     90     -11.2231      2.00000
     91     -11.1829      2.00000
     92     -11.0711      2.00000
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     95     -10.9231      2.00000
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    164      -7.8269      2.00000
    165      -7.8082      2.00000
    166      -7.7439      2.00000
    167      -7.6776      2.00000
    168      -7.6589      2.00000
    169      -7.5946      2.00000
    170      -7.5283      2.00000
    171      -7.5096      2.00000
    172      -7.4453      2.00000
    173      -7.3790      2.00000
    174      -7.3603      2.00000
    175      -7.2960      2.00000
    176      -7.2298      2.00000
    177      -7.2110      2.00000
    178      -7.1467      2.00000
    179      -7.0805      2.00000
    180      -7.0617      2.00000
    181      -6.9973      2.00000
    182      -6.9312      2.00000
    183      -6.9124      2.00000
    184      -6.8483      2.00000
    185      -6.7819      2.00000
    186      -6.7632      2.00000
    187      -6.6987      2.00000
    188      -6.6326      2.00000
    189      -6.6139      2.00000
    190      -6.5484      2.00000
    191      -6.4833      2.00000
    192      -6.4644      2.00000
    193      -6.3998      2.00000
    194      -6.3340      2.00000
    195      -6.3149      2.00000
    196      -6.2522      2.00000
    197      -6.1846      2.00000
    198      -6.1659      2.00000
    199      -6.0971      2.00000
    200      -6.0352      2.00000
    201      -6.0155      2.00000
    202      -5.9425      2.00000
    203      -5.8859      2.00000
    204      -5.8642      2.00000
    205      -5.8003      2.00000
    206      -5.7358      2.00000
    207      -5.7149      2.00000
    208      -5.6554      2.00000
    209      -5.5849      2.00000
    210      -5.5669      2.00000
    211      -5.4683      2.00000
    212      -5.4362      2.00000
    213      -5.4018      2.00000
    214      -5.3123      2.00000
    215      -5.2848      2.00000
    216      -5.2259      2.00000
    217      -5.1731      2.00000
    218      -5.1234      2.00000
    219      -5.0918      2.00000
    220      -5.0108      2.00000
    221      -4.9629      2.00000
    222      -4.9497      2.00000
    223      -4.8370      2.00000
    224      -4.8236      2.00000
    225      -4.6961      2.00000
    226      -4.6727      2.00000
    227      -4.5411      2.00000
    228      -4.4808      2.00000
    229      -4.4580      2.00000
    230      -4.3345      2.00000
    231      -4.2869      2.00000
    232      -4.2421      2.00000
    233      -4.1468      2.00000
    234      -4.0489      2.00000
    235      -3.9336      2.00000
    236      -3.8749      2.00000
    237      -3.8413      2.00000
    238      -3.8074      2.00000
    239      -3.7332      2.00000
    240      -3.7261      0.19712
    241      -3.7124      0.00000
    242      -3.5113      0.00000
    243      -3.3130      0.00000
    244      -3.2001      0.00000
    245      -3.0742      0.00000
    246      -2.8906      0.00000
    247      -2.7105      0.00000
    248      -2.6268      0.00000
    249      -2.5185      0.00000
    250      -2.4413      0.00000
    251      -2.2977      0.00000
    252      -2.2682      0.00000
    253      -2.0988      0.00000
    254      -2.0847      0.00000
    255      -2.0122      0.00000
    256      -1.9019      0.00000
    257      -1.8669      0.00000
    258      -1.7639      0.00000
    259      -1.7246      0.00000
    260      -1.6536      0.00000
    261      -1.5777      0.00000
    262      -1.5544      0.00000
    263      -1.4287      0.00000
    264      -1.3854      0.00000
    265      -1.2741      0.00000
    266      -1.2283      0.00000
    267      -1.1563      0.00000
    268      -1.1181      0.00000
    269      -1.0608      0.00000
    270      -0.9670      0.00000
    271      -0.9441      0.00000
    272      -0.9123      0.00000
    273      -0.8848      0.00000
    274      -0.8131      0.00000
    275      -0.7609      0.00000
    276      -0.6892      0.00000
    277      -0.6654      0.00000
    278      -0.6081      0.00000
    279      -0.5533      0.00000
    280      -0.5155      0.00000
    281      -0.4592      0.00000
    282      -0.3867      0.00000
    283      -0.3660      0.00000
    284      -0.3099      0.00000
    285      -0.2574      0.00000
    286      -0.2167      0.00000
    287      -0.1603      0.00000
    288      -0.1249      0.00000
    289      -0.0672      0.00000
    290      -0.0101      0.00000
    291       0.0582      0.00000
    292       0.0824      0.00000
    293       0.1392      0.00000
    294       0.1800      0.00000
    295       0.2315      0.00000
    296       0.2884      0.00000
    297       0.3802      0.00000
    298       0.3842      0.00000
    299       0.4377      0.00000
    300       0.4861      0.00000
    301       0.5300      0.00000
    302       0.5858      0.00000
    303       0.5879      0.00000
    304       0.6793      0.00000
    305       0.6999      0.00000
    306       0.7363      0.00000
    307       0.7902      0.00000
    308       0.8286      0.00000
    309       0.8856      0.00000
    310       0.8895      0.00000
    311       0.9779      0.00000
    312       1.0348      0.00000
    313       1.0509      0.00000
    314       1.1242      0.00000
    315       1.1272      0.00000
    316       1.1842      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
 10.465  13.922  -0.000  -0.002   0.002   0.000   0.011  -0.008
 13.922  18.521  -0.000  -0.003   0.003   0.000   0.015  -0.011
 -0.000  -0.000  -4.545   0.000   0.000   8.889  -0.000  -0.000
 -0.002  -0.003   0.000  -4.571   0.014  -0.000   8.930  -0.021
  0.002   0.003   0.000   0.014  -4.551  -0.000  -0.021   8.899
  0.000   0.000   8.889  -0.000  -0.000 -19.534   0.000   0.000
  0.011   0.015  -0.000   8.930  -0.021   0.000 -19.596   0.032
 -0.008  -0.011  -0.000  -0.021   8.899   0.000   0.032 -19.548
 total augmentation occupancy for first ion, spin component:           1
  8.614  -3.872   0.000  -1.044   0.567   0.000  -0.195   0.104
 -3.872   1.860   0.000   0.641  -0.357   0.000   0.118  -0.063
  0.000   0.000   1.208   0.000   0.000   0.073   0.000   0.000
 -1.044   0.641   0.000   2.070  -0.457   0.000   0.209  -0.072
  0.567  -0.357   0.000  -0.457   1.466   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time     11.8819: real time     11.9513
    FORLOC:  cpu time      1.0996: real time      1.1044
    FORNL :  cpu time    141.2761: real time    142.3756
    STRESS:  cpu time    724.6445: real time    730.3800
    FORCOR:  cpu time      2.3671: real time      2.3913
    FORHAR:  cpu time      1.4909: real time      1.4991
    MIXING:  cpu time      0.3480: real time      0.3495
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.48912

 E6    (eV) :    -7.0988
 E8    (eV) :    -2.3903
 % E8        : 25.19
    FORVDW:  cpu time      1.9329: real time      1.9419

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   272.82700   272.82700   272.82700
  Ewald  803873.93258801268.69958************    -0.00000    -0.00000 -6075.62829
  Hartree810140.82601809629.72477************     0.00000    -0.00000 -1775.19626
  E(xc)   -1863.66972 -1878.09883 -1823.93178    -0.00000    -0.00000   -29.20418
  Local  ************************************    -0.00000     0.00000  7165.93154
  n-local  -723.16876  -665.86518  -868.54545    -0.18756    -0.01538   106.37296
  augment    27.33622    27.76506    26.03745    -0.00000    -0.00000     0.94253
  Kinetic  8083.56617  8394.39669  7261.29660     0.80208     0.15496   602.48116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.75174   -11.86942   -10.46232    -0.00000    -0.00000    -0.62032
  -------------------------------------------------------------------------------------
  Total       1.74171    -0.37735     8.61312     0.00000     0.00000    -4.92086
  in kB       0.74219    -0.16080     3.67029     0.00000     0.00000    -2.09692
  external pressure =        1.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.557E+02 0.710E-14 -.190E+04   -.587E+02 0.528E-16 0.190E+04   0.239E+01 0.380E-18 -.333E+01   -.690E-03 -.179E-13 -.404E-02
   0.625E+02 -.332E-13 0.102E+04   -.653E+02 -.414E-14 -.101E+04   0.300E+01 -.250E-21 -.563E+01   0.112E-03 0.390E-14 0.935E-02
   0.626E+02 0.450E-12 0.774E+03   -.654E+02 0.777E-15 -.768E+03   0.300E+01 0.264E-20 -.563E+01   0.507E-04 -.329E-14 0.118E-01
   0.626E+02 -.168E-12 0.855E+03   -.655E+02 -.252E-15 -.849E+03   0.300E+01 -.206E-20 -.563E+01   -.415E-04 0.203E-13 0.111E-01
   0.626E+02 0.291E-11 0.612E+03   -.654E+02 -.199E-14 -.607E+03   0.300E+01 0.159E-20 -.563E+01   -.323E-05 -.997E-14 0.126E-01
   0.594E+02 0.125E-12 -.165E+04   -.622E+02 -.469E-14 0.165E+04   0.298E+01 0.120E-19 -.556E+01   -.913E-03 0.439E-13 0.160E-01
   0.626E+02 0.359E-13 0.693E+03   -.654E+02 -.211E-15 -.687E+03   0.300E+01 -.188E-20 -.563E+01   -.119E-04 0.191E-13 0.123E-01
   0.626E+02 0.319E-12 0.451E+03   -.654E+02 -.854E-14 -.445E+03   0.300E+01 -.191E-21 -.563E+01   0.543E-04 0.250E-14 0.130E-01
   0.625E+02 -.247E-12 -.116E+04   -.654E+02 -.218E-14 0.117E+04   0.300E+01 -.179E-20 -.563E+01   0.853E-04 -.705E-15 0.157E-01
   0.626E+02 -.971E-13 0.532E+03   -.654E+02 -.613E-14 -.526E+03   0.300E+01 0.200E-20 -.563E+01   0.394E-04 0.664E-14 0.128E-01
   0.626E+02 0.906E-12 0.290E+03   -.654E+02 -.774E-14 -.284E+03   0.300E+01 -.329E-20 -.563E+01   -.303E-05 0.700E-14 0.132E-01
   0.626E+02 -.159E-12 0.370E+03   -.654E+02 -.808E-14 -.365E+03   0.300E+01 -.313E-20 -.563E+01   0.388E-04 0.273E-14 0.131E-01
   0.626E+02 0.677E-12 0.128E+03   -.654E+02 0.939E-15 -.123E+03   0.300E+01 -.201E-20 -.563E+01   0.123E-04 -.787E-14 0.132E-01
   0.629E+02 -.356E-12 -.148E+04   -.657E+02 -.567E-14 0.149E+04   0.297E+01 0.128E-20 -.557E+01   0.417E-03 -.326E-14 0.172E-01
   0.626E+02 -.922E-13 -.920E+03   -.654E+02 -.566E-14 0.926E+03   0.300E+01 -.183E-21 -.563E+01   0.363E-04 -.337E-14 0.143E-01
   0.627E+02 0.287E-13 -.124E+04   -.655E+02 0.655E-15 0.125E+04   0.300E+01 0.205E-20 -.563E+01   0.227E-04 -.531E-15 0.160E-01
   0.626E+02 0.104E-12 -.329E+02   -.654E+02 -.303E-15 0.386E+02   0.300E+01 0.113E-21 -.563E+01   0.217E-04 0.112E-13 0.130E-01
   0.626E+02 -.395E-13 0.478E+02   -.654E+02 0.169E-14 -.420E+02   0.300E+01 0.137E-20 -.563E+01   -.111E-04 0.822E-14 0.131E-01
   0.626E+02 0.219E-12 -.194E+03   -.654E+02 -.572E-14 0.200E+03   0.300E+01 0.313E-20 -.563E+01   -.445E-06 -.540E-14 0.129E-01
   0.626E+02 0.721E-13 -.114E+03   -.654E+02 -.415E-14 0.119E+03   0.300E+01 0.282E-20 -.563E+01   0.377E-04 -.863E-14 0.129E-01
   0.626E+02 -.202E-12 -.356E+03   -.654E+02 -.455E-14 0.361E+03   0.300E+01 0.299E-20 -.563E+01   0.388E-04 0.266E-13 0.130E-01
   0.627E+02 0.440E-12 -.132E+04   -.656E+02 0.888E-18 0.133E+04   0.300E+01 -.575E-21 -.563E+01   -.296E-03 -.355E-14 0.164E-01
   0.626E+02 0.216E-13 -.108E+04   -.654E+02 -.764E-14 0.109E+04   0.300E+01 0.925E-21 -.563E+01   -.777E-04 0.710E-14 0.152E-01
   0.626E+02 -.873E-13 -.275E+03   -.654E+02 -.547E-14 0.281E+03   0.300E+01 -.143E-20 -.563E+01   0.285E-04 -.645E-14 0.129E-01
   0.626E+02 -.333E-12 -.517E+03   -.654E+02 -.203E-14 0.523E+03   0.300E+01 -.325E-20 -.563E+01   -.848E-06 -.591E-14 0.133E-01
   0.626E+02 0.110E-12 -.840E+03   -.654E+02 -.242E-14 0.845E+03   0.300E+01 0.221E-20 -.563E+01   0.104E-04 -.152E-13 0.140E-01
   0.626E+02 -.155E-12 -.598E+03   -.654E+02 0.417E-15 0.603E+03   0.300E+01 -.199E-20 -.563E+01   0.206E-05 -.130E-13 0.134E-01
   0.626E+02 0.515E-13 -.436E+03   -.654E+02 -.374E-14 0.442E+03   0.300E+01 0.291E-20 -.563E+01   -.250E-04 -.570E-14 0.132E-01
   0.626E+02 0.324E-11 -.678E+03   -.654E+02 -.161E-14 0.684E+03   0.300E+01 0.286E-20 -.563E+01   -.891E-05 -.106E-13 0.136E-01
   0.626E+02 -.631E-13 0.209E+03   -.654E+02 -.842E-15 -.203E+03   0.300E+01 0.253E-21 -.563E+01   0.209E-04 -.213E-14 0.133E-01
   0.626E+02 -.217E-12 -.759E+03   -.654E+02 -.108E-14 0.765E+03   0.300E+01 0.182E-20 -.563E+01   0.815E-06 -.739E-14 0.137E-01
   0.620E+02 -.121E-12 -.140E+04   -.649E+02 0.798E-15 0.141E+04   0.301E+01 -.266E-20 -.564E+01   0.107E-04 -.178E-13 0.170E-01
   0.648E+02 0.300E-12 0.142E+04   -.677E+02 0.329E-15 -.141E+04   0.303E+01 -.162E-18 -.565E+01   0.130E-02 -.274E-15 0.287E-02
   0.615E+02 0.116E-11 0.126E+04   -.644E+02 -.562E-15 -.125E+04   0.299E+01 -.128E-18 -.560E+01   -.847E-03 0.215E-14 0.642E-02
   0.639E+02 0.907E-12 0.159E+04   -.667E+02 -.320E-14 -.158E+04   0.253E+01 -.186E-17 -.542E+01   -.583E-02 0.689E-14 0.109E-01
   0.890E+02 0.602E-13 -.195E+04   -.914E+02 -.194E-14 0.196E+04   0.134E+01 -.422E-18 -.309E+01   0.566E-02 0.235E-14 -.192E-01
   0.639E+02 -.143E-12 0.134E+04   -.668E+02 0.113E-14 -.133E+04   0.305E+01 -.540E-19 -.565E+01   0.151E-02 0.617E-14 0.690E-02
   0.601E+02 -.227E-12 -.172E+04   -.630E+02 -.443E-14 0.173E+04   0.301E+01 0.825E-19 -.567E+01   0.126E-02 -.206E-14 0.147E-01
   0.629E+02 0.200E-12 0.110E+04   -.657E+02 -.554E-14 -.109E+04   0.301E+01 0.236E-20 -.563E+01   0.359E-03 -.103E-14 0.806E-02
   0.626E+02 0.138E-11 -.100E+04   -.655E+02 -.792E-14 0.101E+04   0.300E+01 0.275E-20 -.563E+01   -.172E-04 -.104E-14 0.147E-01
   0.537E+02 0.974E-13 0.150E+04   -.567E+02 0.226E-15 -.149E+04   0.293E+01 -.756E-18 -.535E+01   -.240E-02 0.418E-14 -.101E-02
   0.625E+02 -.515E-12 0.935E+03   -.654E+02 -.464E-14 -.929E+03   0.300E+01 0.198E-20 -.562E+01   -.207E-03 0.175E-13 0.103E-01
   0.484E+02 0.148E-13 0.169E+04   -.520E+02 -.546E-14 -.168E+04   0.276E+01 0.178E-18 -.526E+01   -.663E-02 0.178E-14 0.227E-02
   0.809E+02 -.358E-13 -.181E+04   -.831E+02 -.396E-14 0.182E+04   0.222E+01 -.340E-19 -.416E+01   0.200E-02 -.295E-14 0.729E-02
   0.643E+02 -.235E-12 -.157E+04   -.671E+02 -.664E-14 0.157E+04   0.300E+01 0.333E-20 -.559E+01   -.410E-03 -.166E-13 0.167E-01
   0.626E+02 -.156E-12 0.118E+04   -.655E+02 -.737E-14 -.117E+04   0.300E+01 0.262E-19 -.562E+01   -.263E-03 0.887E-14 0.621E-02
   0.824E+02 -.105E-12 0.165E+04   -.855E+02 -.692E-14 -.164E+04   0.256E+01 0.149E-17 -.563E+01   0.575E-02 0.186E-14 -.839E-02
   0.391E+02 0.225E-11 -.194E+04   -.420E+02 -.746E-15 0.194E+04   0.237E+01 0.798E-19 -.344E+01   -.111E-02 -.317E-14 -.103E-01
   0.153E+02 0.896E-14 -.291E+03   -.180E+02 0.686E-15 0.296E+03   0.282E+01 0.138E-21 -.532E+01   -.259E-04 0.102E-14 0.393E-02
   0.153E+02 -.598E-14 -.169E+03   -.180E+02 0.886E-15 0.175E+03   0.282E+01 -.771E-21 -.532E+01   -.419E-06 -.132E-14 0.339E-02
   0.153E+02 -.149E-13 -.815E+01   -.180E+02 0.794E-15 0.133E+02   0.282E+01 0.395E-21 -.532E+01   -.557E-05 0.150E-14 0.325E-02
   0.153E+02 -.170E-12 -.686E+02   -.180E+02 0.593E-15 0.738E+02   0.282E+01 -.744E-21 -.532E+01   -.657E-05 -.144E-14 0.324E-02
   0.153E+02 0.281E-12 -.351E+03   -.180E+02 0.836E-15 0.356E+03   0.282E+01 -.150E-20 -.532E+01   -.139E-03 0.351E-14 0.425E-02
   0.153E+02 0.568E-13 -.230E+03   -.180E+02 0.578E-15 0.235E+03   0.282E+01 0.546E-21 -.532E+01   0.151E-05 -.304E-14 0.358E-02
   0.153E+02 0.261E-13 0.274E+03   -.180E+02 0.944E-15 -.269E+03   0.282E+01 -.124E-20 -.532E+01   -.523E-04 0.149E-14 0.195E-02
   0.153E+02 0.284E-13 -.485E+02   -.180E+02 0.809E-15 0.537E+02   0.282E+01 -.111E-20 -.532E+01   0.544E-05 -.232E-14 0.322E-02
   0.153E+02 -.317E-12 -.109E+03   -.180E+02 0.911E-15 0.114E+03   0.282E+01 0.358E-21 -.532E+01   0.374E-06 0.455E-14 0.330E-02
   0.153E+02 -.303E-12 -.283E+02   -.180E+02 0.856E-15 0.335E+02   0.282E+01 -.168E-20 -.532E+01   0.682E-05 0.373E-14 0.323E-02
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 -----------------------------------------------------------------------------------------------
   0.593E+03 0.286E-10 -.109E+04   -.128E-12 -.630E-13 0.773E-11   -.570E+03 -.925E-17 0.111E+04   0.169E-01 0.710E-13 0.120E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -34.36889      0.00000     65.05350        -0.722916     -0.000000      1.175172
    -16.51698      0.00000     31.26338        -0.008842     -0.000000      0.069949
    -15.73214      2.37830     34.07922        -0.009051      0.000000      0.070323
    -12.96376      0.00000     33.14060        -0.009123      0.000000      0.070547
    -12.17892      2.37830     35.95645        -0.009204     -0.000000      0.070657
    -26.06373      2.37830     62.23766        -0.025397      0.000000      0.090088
    -18.50053      0.00000     35.01783        -0.009211      0.000000      0.070684
    -17.71569      2.37830     37.83368        -0.009175      0.000000      0.070557
    -27.63341      2.37830     56.60597        -0.009291      0.000000      0.070897
    -14.94730      0.00000     36.89506        -0.009158     -0.000000      0.070533
    -14.16246      2.37830     39.71091        -0.009176      0.000000      0.070540
    -20.48407      0.00000     38.77229        -0.009191     -0.000000      0.070581
    -19.69923      2.37830     41.58814        -0.009190     -0.000000      0.070554
    -29.61696      2.37830     60.36043        -0.015284      0.000000      0.084608
    -28.41825      0.00000     53.79013        -0.009112      0.000000      0.070469
    -30.40180      0.00000     57.54459        -0.009320      0.000000      0.070580
    -16.14601      2.37830     43.46537        -0.009189      0.000000      0.070559
    -22.46762      0.00000     42.52675        -0.009188      0.000000      0.070557
    -21.68278      2.37830     45.34259        -0.009183      0.000000      0.070551
    -18.91439      0.00000     44.40398        -0.009189      0.000000      0.070558
    -18.12955      2.37830     47.21982        -0.009179     -0.000000      0.070545
    -24.08019      2.37830     58.48320        -0.009388      0.000000      0.071069
    -24.86503      0.00000     55.66736        -0.008962     -0.000000      0.070172
    -24.45116      0.00000     46.28121        -0.009183     -0.000000      0.070552
    -23.66632      2.37830     49.09705        -0.009151     -0.000000      0.070501
    -25.64987      2.37830     52.85151        -0.009121      0.000000      0.070488
    -26.43471      0.00000     50.03567        -0.009147     -0.000000      0.070502
    -20.89794      0.00000     48.15844        -0.009155      0.000000      0.070505
    -20.11310      2.37830     50.97428        -0.009137      0.000000      0.070496
    -16.93085      0.00000     40.64952        -0.009186     -0.000000      0.070550
    -22.88148      0.00000     51.91290        -0.009121      0.000000      0.070470
    -26.84857      0.00000     59.42181        -0.008836     -0.000000      0.070239
    -11.76505      2.37830     26.57030        -0.037316      0.000000      0.117820
     -8.21183      2.37830     28.44753        -0.016460     -0.000000      0.081983
     -6.22828      2.37830     24.69307        -0.447116      0.000000      0.961546
    -30.81566      0.00000     66.93073        -1.153587      0.000000      2.261725
    -14.53343      0.00000     27.50892        -0.028881     -0.000000      0.086656
    -28.83212      0.00000     63.17627        -0.048515      0.000000      0.142952
    -13.74860      2.37830     30.32476        -0.008630     -0.000000      0.069172
    -22.09664      2.37830     54.72874        -0.009111      0.000000      0.070439
     -8.99667      0.00000     25.63169        -0.200416     -0.000000      0.390116
    -10.19537      2.37830     32.20199        -0.009664     -0.000000      0.071813
     -9.78151      2.37830     22.81584        -1.043533      0.000000      1.896297
    -31.60050      2.37830     64.11489        -0.114594     -0.000000      0.354639
    -32.38534      0.00000     61.29904        -0.035264     -0.000000      0.109808
    -10.98021      0.00000     29.38615        -0.011336      0.000000      0.077068
    -12.54989      0.00000     23.75446        -0.658869     -0.000000      1.281593
    -28.04728      2.37830     65.99212        -0.690187     -0.000000      0.877420
    -25.37533      0.00000     56.63326        -0.060814      0.000000     -0.193785
    -26.94501      0.00000     51.00157        -0.060456      0.000000     -0.194508
    -22.97792      0.00000     43.49266        -0.060452      0.000000     -0.194533
    -22.19308      2.37830     46.30850        -0.060453     -0.000000     -0.194536
    -24.59049      2.37830     59.44910        -0.060235     -0.000000     -0.196012
    -26.16017      2.37830     53.81742        -0.060461      0.000000     -0.194470
    -11.49052      0.00000     30.35205        -0.059831      0.000000     -0.194177
    -19.42470      0.00000     45.36989        -0.060450      0.000000     -0.194536
    -18.63986      2.37830     48.18573        -0.060453      0.000000     -0.194528
    -16.65631      2.37830     44.43127        -0.060449     -0.000000     -0.194537
    -29.34242      0.00000     64.14218        -0.096393      0.000000     -0.130624
    -24.96146      0.00000     47.24711        -0.060452      0.000000     -0.194534
    -24.17663      2.37830     50.06296        -0.060460      0.000000     -0.194507
    -28.55758      2.37830     66.95802         0.154898      0.000000     -0.486964
    -10.29181      2.37830     23.78175        -0.056681      0.000000     -0.167172
    -34.87919      0.00000     66.01941         0.209631     -0.000000     -0.530150
    -21.40824      0.00000     49.12434        -0.060459      0.000000     -0.194516
    -20.62340      2.37830     51.94019        -0.060462     -0.000000     -0.194502
     -6.73859      2.37830     25.65898        -0.122759     -0.000000     -0.239931
    -31.32597      0.00000     67.89664         0.134093      0.000000     -0.604070
    -20.20954      2.37830     42.55404        -0.060455      0.000000     -0.194529
    -13.06019      0.00000     24.72036        -0.142745      0.000000     -0.203771
    -10.70568      2.37830     33.16790        -0.060157      0.000000     -0.194928
    -14.25890      2.37830     31.29067        -0.061031      0.000000     -0.193727
    -17.02728      0.00000     32.22928        -0.060531      0.000000     -0.195284
    -16.24245      2.37830     35.04512        -0.060499     -0.000000     -0.194597
    -26.57404      2.37830     63.20356        -0.044996     -0.000000     -0.218091
    -27.35888      0.00000     60.38772        -0.063614      0.000000     -0.187431
    -15.04374      0.00000     28.47482        -0.063571     -0.000000     -0.190459
    -13.47406      0.00000     34.10651        -0.060452     -0.000000     -0.194431
    -12.68922      2.37830     36.92235        -0.060439     -0.000000     -0.194535
    -28.14372      2.37830     57.57188        -0.059666      0.000000     -0.195711
    -32.89565      0.00000     62.26495        -0.059855      0.000000     -0.193508
    -17.44115      0.00000     41.61543        -0.060460      0.000000     -0.194519
    -32.11081      2.37830     65.08079         0.060573     -0.000000     -0.373595
    -18.22599      2.37830     38.79958        -0.060461     -0.000000     -0.194533
     -8.72213      2.37830     29.41344        -0.058725      0.000000     -0.198999
    -22.60695      2.37830     55.69465        -0.060528      0.000000     -0.194465
     -9.50697      0.00000     26.59759        -0.044809      0.000000     -0.191537
    -15.45761      0.00000     37.86097        -0.060471      0.000000     -0.194517
    -14.67277      2.37830     40.67681        -0.060464      0.000000     -0.194512
    -30.12726      2.37830     61.32633        -0.041533      0.000000     -0.227585
    -30.91210      0.00000     58.51049        -0.060921      0.000000     -0.193799
    -20.99437      0.00000     39.73820        -0.060457      0.000000     -0.194522
    -23.39179      0.00000     52.87880        -0.060506     -0.000000     -0.194421
    -12.27535      2.37830     27.53621        -0.062059      0.000000     -0.184905
    -19.01083      0.00000     35.98374        -0.060417      0.000000     -0.194641
    -28.92856      0.00000     54.75603        -0.060454      0.000000     -0.194487
    -31.84350      0.00000     60.27345         0.089945      0.000000      0.092507
    -27.09158      2.37830     55.58038         0.069389     -0.000000      0.123966
    -26.30674      0.00000     58.39622         0.070999      0.000000      0.120865
    -23.53835      2.37830     57.45761         0.069695     -0.000000      0.123577
    -29.07512      2.37830     59.33484         0.066680      0.000000      0.126223
    -28.29028      0.00000     62.15068         0.114310      0.000000      0.041588
    -25.52190      2.37830     61.21207         0.075947     -0.000000      0.115955
    -33.82705      0.00000     64.02791         0.567982      0.000000     -0.592053
    -31.05867      2.37830     63.08930         0.023936     -0.000000      0.143258
    -29.85996      0.00000     56.51900         0.069783      0.000000      0.123502
    -21.55481      2.37830     53.70315         0.069572      0.000000      0.123900
    -15.60417      2.37830     42.43978         0.069608      0.000000      0.123884
    -25.10803      2.37830     51.82592         0.069560     -0.000000      0.123896
    -15.19030      2.37830     33.05363         0.069884     -0.000000      0.124044
    -17.95869      0.00000     33.99224         0.069609      0.000000      0.124249
     -9.65354      2.37830     31.17640         0.068711      0.000000      0.125633
    -12.42192      0.00000     32.11502         0.069191      0.000000      0.124141
    -13.20676      2.37830     29.29917         0.070623      0.000000      0.121851
    -15.97514      0.00000     30.23779         0.071675     -0.000000      0.124608
    -14.40546      0.00000     35.86947         0.069652      0.000000      0.123908
     -7.66999      2.37830     27.42194         0.077478      0.000000      0.129868
    -11.22321      2.37830     25.54471         0.093908      0.000000      0.058513
    -13.99160      0.00000     26.48333         0.101847     -0.000000      0.092672
     -5.68645      2.37830     23.66748         0.650280      0.000000     -0.818562
     -8.45483      0.00000     24.60610         0.252603      0.000000     -0.271797
     -9.23967      2.37830     21.79025         1.069788     -0.000000     -1.783497
    -12.00805      0.00000     22.72887         0.833245     -0.000000     -1.163003
    -10.43837      0.00000     28.36056         0.064642      0.000000      0.127270
    -11.63708      2.37830     34.93086         0.069500      0.000000      0.124061
    -19.94223      0.00000     37.74670         0.069616      0.000000      0.123934
    -17.17385      2.37830     36.80809         0.069657      0.000000      0.123941
    -27.87641      0.00000     52.76454         0.069547      0.000000      0.123911
    -19.57126      2.37830     49.94869         0.069564     -0.000000      0.123912
    -22.33965      0.00000     50.88731         0.069577     -0.000000      0.123888
    -23.12448      2.37830     48.07146         0.069561      0.000000      0.123934
    -25.89287      0.00000     49.01008         0.069554      0.000000      0.123926
    -17.58772      2.37830     46.19423         0.069575      0.000000      0.123925
    -20.35610      0.00000     47.13285         0.069562      0.000000      0.123951
    -21.14094      2.37830     44.31701         0.069589      0.000000      0.123919
    -23.90932      0.00000     45.25562         0.069590      0.000000      0.123912
    -30.27383      0.00000     65.90514         0.995762      0.000000     -1.624717
    -18.37256      0.00000     43.37839         0.069597      0.000000      0.123900
    -19.15739      2.37830     40.56255         0.069602     -0.000000      0.123902
    -21.92578      0.00000     41.50116         0.069606      0.000000      0.123892
    -13.62063      2.37830     38.68532         0.069609     -0.000000      0.123926
    -16.38901      0.00000     39.62393         0.069618      0.000000      0.123900
    -24.32319      0.00000     54.64177         0.069617     -0.000000      0.123777
    -27.50544      2.37830     64.96653         0.466392     -0.000000     -0.328232
 -----------------------------------------------------------------------------------
    total drift:                               22.520252      0.000000     11.899097


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -962.01154969 eV

  energy  without entropy=     -962.01154969  energy(sigma->0) =     -962.01154969
 


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


    POTLOK:  cpu time      1.6394: real time      1.6480


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


 writing wavefunctions
     LOOP+:  cpu time  10846.3595: real time  10932.4314
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.726416;  480.000000 electrons
         Band energy:-0.550891E+04;  BLOECHL correction:   -0.001383

 total amount of memory used by VASP MPI-rank0  1213546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232533. kBytes
   fftplans  :     105581. kBytes
   grid      :     186379. kBytes
   one-center:        110. kBytes
   wavefun   :     658943. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11051.875
                            User time (sec):    10899.636
                          System time (sec):      152.239
                         Elapsed time (sec):    11139.756
  
                   Maximum memory used (kb):     1986656.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     14450243
                          Major page faults:          174
                 Voluntary context switches:         1462
