 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  03:08:17
 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
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   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  0.222  0.015-  64 1.09 123 1.16
   2  0.000  0.358  0.015-  73 1.09 111 1.16
   3  0.250  0.392  0.515-  74 1.09 110 1.16
   4  0.500  0.381  0.015-  78 1.09 116 1.16
   5  0.750  0.415  0.515-  79 1.09 125 1.16
   6  0.750  0.733  0.515-  75 1.09 103 1.16
   7  0.000  0.404  0.015-  95 1.09 126 1.16
   8  0.250  0.438  0.515-  84 1.09 127 1.16
   9  0.250  0.665  0.515-  80 1.09  98 1.16
  10  0.500  0.426  0.015-  88 1.09 142 1.16
  11  0.750  0.460  0.515-  89 1.09 141 1.16
  12  0.000  0.449  0.015-  92 1.09 140 1.16
  13  0.250  0.483  0.515-  69 1.09 139 1.16
  14  0.250  0.710  0.515-  90 1.09 101 1.16
  15  0.000  0.631  0.015-  96 1.09 106 1.16
  16  0.000  0.676  0.015-  91 1.09  97 1.16
  17  0.750  0.506  0.515-  58 1.09 108 1.16
  18  0.000  0.494  0.015-  51 1.09 136 1.16
  19  0.250  0.528  0.515-  52 1.09 135 1.16
  20  0.500  0.517  0.015-  56 1.09 134 1.16
  21  0.750  0.551  0.515-  57 1.09 133 1.16
  22  0.750  0.687  0.515-  53 1.09 100 1.16
  23  0.500  0.653  0.015-  49 1.09  99 1.16
  24  0.000  0.540  0.015-  60 1.09 132 1.16
  25  0.250  0.574  0.515-  61 1.09 131 1.16
  26  0.250  0.619  0.515-  54 1.09 109 1.16
  27  0.000  0.585  0.015-  50 1.09 128 1.16
  28  0.500  0.562  0.015-  65 1.09 130 1.16
  29  0.750  0.596  0.515-  66 1.09 129 1.16
  30  0.500  0.472  0.015-  82 1.09 138 1.16
  31  0.500  0.608  0.015-  93 1.09 143 1.16
  32  0.500  0.699  0.015-  76 1.09 102 1.16
  33  0.250  0.301  0.515-  94 1.09 118 1.16
  34  0.750  0.324  0.515-  85 1.09 117 1.16
  35  0.750  0.279  0.515-  67 1.09 120 1.16
  36  0.500  0.245  0.015-  68 1.09 121 1.16
  37  0.000  0.313  0.015-  77 1.09 115 1.16
  38  0.500  0.744  0.015-  59 1.09 137 1.16
  39  0.250  0.347  0.515-  72 1.09 114 1.16
  40  0.750  0.642  0.515-  86 1.09 107 1.16
  41  0.500  0.290  0.015-  87 1.09 124 1.16
  42  0.750  0.369  0.515-  71 1.09 112 1.16
  43  0.250  0.256  0.515-  63 1.09 122 1.16
  44  0.250  0.755  0.515-  83 1.09 105 1.16
  45  0.000  0.721  0.015-  81 1.09 104 1.16
  46  0.500  0.335  0.015-  55 1.09 113 1.16
  47  0.000  0.267  0.015-  70 1.09 119 1.16
  48  0.750  0.233  0.515-  62 1.09 144 1.16
  49  0.500  0.653  0.272-  23 1.09
  50  0.000  0.585  0.272-  27 1.09
  51  0.000  0.494  0.272-  18 1.09
  52  0.250  0.528  0.772-  19 1.09
  53  0.750  0.687  0.772-  22 1.09
  54  0.250  0.619  0.772-  26 1.09
  55  0.500  0.335  0.272-  46 1.09
  56  0.500  0.517  0.272-  20 1.09
  57  0.750  0.551  0.772-  21 1.09
  58  0.750  0.506  0.772-  17 1.09
  59  0.500  0.744  0.272-  38 1.09
  60  0.000  0.540  0.272-  24 1.09
  61  0.250  0.574  0.772-  25 1.09
  62  0.750  0.233  0.772-  48 1.09
  63  0.250  0.256  0.772-  43 1.09
  64  0.000  0.222  0.272-   1 1.09
  65  0.500  0.562  0.272-  28 1.09
  66  0.750  0.596  0.772-  29 1.09
  67  0.750  0.279  0.772-  35 1.09
  68  0.500  0.245  0.272-  36 1.09
  69  0.250  0.483  0.772-  13 1.09
  70  0.000  0.267  0.272-  47 1.09
  71  0.750  0.369  0.772-  42 1.09
  72  0.250  0.347  0.772-  39 1.09
  73  0.000  0.358  0.272-   2 1.09
  74  0.250  0.392  0.772-   3 1.09
  75  0.750  0.733  0.772-   6 1.09
  76  0.500  0.699  0.272-  32 1.09
  77  0.000  0.313  0.272-  37 1.09
  78  0.500  0.381  0.272-   4 1.09
  79  0.750  0.415  0.772-   5 1.09
  80  0.250  0.665  0.772-   9 1.09
  81  0.000  0.721  0.272-  45 1.09
  82  0.500  0.472  0.272-  30 1.09
  83  0.250  0.755  0.772-  44 1.09
  84  0.250  0.438  0.772-   8 1.09
  85  0.750  0.324  0.772-  34 1.09
  86  0.750  0.642  0.772-  40 1.09
  87  0.500  0.290  0.272-  41 1.09
  88  0.500  0.426  0.272-  10 1.09
  89  0.750  0.460  0.772-  11 1.09
  90  0.250  0.710  0.772-  14 1.09
  91  0.000  0.676  0.272-  16 1.09
  92  0.000  0.449  0.272-  12 1.09
  93  0.500  0.608  0.272-  31 1.09
  94  0.250  0.301  0.772-  33 1.09
  95  0.000  0.404  0.272-   7 1.09
  96  0.000  0.631  0.272-  15 1.09
  97  0.000  0.676  0.741-  16 1.16
  98  0.250  0.665  0.241-   9 1.16
  99  0.500  0.653  0.741-  23 1.16
 100  0.750  0.687  0.241-  22 1.16
 101  0.250  0.710  0.241-  14 1.16
 102  0.500  0.699  0.741-  32 1.16
 103  0.750  0.733  0.241-   6 1.16
 104  0.000  0.721  0.741-  45 1.16
 105  0.250  0.755  0.241-  44 1.16
 106  0.000  0.631  0.741-  15 1.16
 107  0.750  0.642  0.241-  40 1.16
 108  0.750  0.506  0.241-  17 1.16
 109  0.250  0.619  0.241-  26 1.16
 110  0.250  0.392  0.241-   3 1.16
 111  0.000  0.358  0.741-   2 1.16
 112  0.750  0.369  0.241-  42 1.16
 113  0.500  0.335  0.741-  46 1.16
 114  0.250  0.347  0.241-  39 1.16
 115  0.000  0.313  0.741-  37 1.16
 116  0.500  0.381  0.741-   4 1.16
 117  0.750  0.324  0.241-  34 1.16
 118  0.250  0.301  0.241-  33 1.16
 119  0.000  0.267  0.741-  47 1.16
 120  0.750  0.279  0.241-  35 1.16
 121  0.500  0.245  0.741-  36 1.16
 122  0.250  0.256  0.241-  43 1.16
 123  0.000  0.222  0.741-   1 1.16
 124  0.500  0.290  0.741-  41 1.16
 125  0.750  0.415  0.241-   5 1.16
 126  0.000  0.404  0.741-   7 1.16
 127  0.250  0.438  0.241-   8 1.16
 128  0.000  0.585  0.741-  27 1.16
 129  0.750  0.596  0.241-  29 1.16
 130  0.500  0.562  0.741-  28 1.16
 131  0.250  0.574  0.241-  25 1.16
 132  0.000  0.540  0.741-  24 1.16
 133  0.750  0.551  0.241-  21 1.16
 134  0.500  0.517  0.741-  20 1.16
 135  0.250  0.528  0.241-  19 1.16
 136  0.000  0.494  0.741-  18 1.16
 137  0.500  0.744  0.741-  38 1.16
 138  0.500  0.472  0.741-  30 1.16
 139  0.250  0.483  0.241-  13 1.16
 140  0.000  0.449  0.741-  12 1.16
 141  0.750  0.460  0.241-  11 1.16
 142  0.500  0.426  0.741-  10 1.16
 143  0.500  0.608  0.741-  31 1.16
 144  0.750  0.233  0.241-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     9.6564707933
 COS(beta)  =    -0.0297884919
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  -2.6864703526, -90.1448173777,   0.0000000000)


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  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    3574.8570

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -53.349430012 90.144817378  0.000000000     0.000000000  0.011093261  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727104.748507305  4.246223031     0.124420510  0.011093261  0.235503409

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.221865223  0.014532289
     1.000000000  0.358094501  0.014532289
     0.250000000  0.392151821  0.514532289
     0.500000000  0.380799381  0.014532289
     0.750000000  0.414856701  0.514532289
     0.750000000  0.732725018  0.514532289
     1.000000000  0.403504261  0.014532289
     0.250000000  0.437561581  0.514532289
     0.250000000  0.664610378  0.514532289
     0.500000000  0.426209141  0.014532289
     0.750000000  0.460266460  0.514532289
     1.000000000  0.448914021  0.014532289
     0.250000000  0.482971340  0.514532289
     0.250000000  0.710020138  0.514532289
     1.000000000  0.630553059  0.014532289
     1.000000000  0.675962818  0.014532289
     0.750000000  0.505676220  0.514532289
     1.000000000  0.494323780  0.014532289
     0.250000000  0.528381100  0.514532289
     0.500000000  0.517028660  0.014532289
     0.750000000  0.551085979  0.514532289
     0.750000000  0.687315258  0.514532289
     0.500000000  0.653257938  0.014532289
     1.000000000  0.539733540  0.014532289
     0.250000000  0.573790859  0.514532289
     0.250000000  0.619200619  0.514532289
     1.000000000  0.585143299  0.014532289
     0.500000000  0.562438419  0.014532289
     0.750000000  0.596495739  0.514532289
     0.500000000  0.471618900  0.014532289
     0.500000000  0.607848179  0.014532289
     0.500000000  0.698667698  0.014532289
     0.250000000  0.301332302  0.514532289
     0.750000000  0.324037182  0.514532289
     0.750000000  0.278627422  0.514532289
     0.500000000  0.244570103  0.014532289
     1.000000000  0.312684742  0.014532289
     0.500000000  0.744077457  0.014532289
     0.250000000  0.346742062  0.514532289
     0.750000000  0.641905499  0.514532289
     0.500000000  0.289979862  0.014532289
     0.750000000  0.369446941  0.514532289
     0.250000000  0.255922543  0.514532289
     0.250000000  0.755429897  0.514532289
     1.000000000  0.721372578  0.014532289
     0.500000000  0.335389622  0.014532289
     1.000000000  0.267274982  0.014532289
     0.750000000  0.233217663  0.514532289
     0.500000000  0.653257938  0.271801134
     1.000000000  0.585143299  0.271801134
     1.000000000  0.494323780  0.271801134
     0.250000000  0.528381100  0.771801134
     0.750000000  0.687315258  0.771801134
     0.250000000  0.619200619  0.771801134
     0.500000000  0.335389622  0.271801134
     0.500000000  0.517028660  0.271801134
     0.750000000  0.551085979  0.771801134
     0.750000000  0.505676220  0.771801134
     0.500000000  0.744077457  0.271801134
     1.000000000  0.539733540  0.271801134
     0.250000000  0.573790859  0.771801134
     0.750000000  0.233217663  0.771801134
     0.250000000  0.255922543  0.771801134
     1.000000000  0.221865223  0.271801134
     0.500000000  0.562438419  0.271801134
     0.750000000  0.596495739  0.771801134
     0.750000000  0.278627422  0.771801134
     0.500000000  0.244570103  0.271801134
     0.250000000  0.482971340  0.771801134
     1.000000000  0.267274982  0.271801134
     0.750000000  0.369446941  0.771801134
     0.250000000  0.346742062  0.771801134
     1.000000000  0.358094501  0.271801134
     0.250000000  0.392151821  0.771801134
     0.750000000  0.732725018  0.771801134
     0.500000000  0.698667698  0.271801134
     1.000000000  0.312684742  0.271801134
     0.500000000  0.380799381  0.271801134
     0.750000000  0.414856701  0.771801134
     0.250000000  0.664610378  0.771801134
     1.000000000  0.721372578  0.271801134
     0.500000000  0.471618900  0.271801134
     0.250000000  0.755429897  0.771801134
     0.250000000  0.437561581  0.771801134
     0.750000000  0.324037182  0.771801134
     0.750000000  0.641905499  0.771801134
     0.500000000  0.289979862  0.271801134
     0.500000000  0.426209141  0.271801134
     0.750000000  0.460266460  0.771801134
     0.250000000  0.710020138  0.771801134
     1.000000000  0.675962818  0.271801134
     1.000000000  0.448914021  0.271801134
     0.500000000  0.607848179  0.271801134
     0.250000000  0.301332302  0.771801134
     1.000000000  0.403504261  0.271801134
     1.000000000  0.630553059  0.271801134
     1.000000000  0.675962818  0.741366530
     0.250000000  0.664610378  0.241366530
     0.500000000  0.653257938  0.741366530
     0.750000000  0.687315258  0.241366530
     0.250000000  0.710020138  0.241366530
     0.500000000  0.698667698  0.741366530
     0.750000000  0.732725018  0.241366530
     1.000000000  0.721372578  0.741366530
     0.250000000  0.755429897  0.241366530
     1.000000000  0.630553059  0.741366530
     0.750000000  0.641905499  0.241366530
     0.750000000  0.505676220  0.241366530
     0.250000000  0.619200619  0.241366530
     0.250000000  0.392151821  0.241366530
     1.000000000  0.358094501  0.741366530
     0.750000000  0.369446941  0.241366530
     0.500000000  0.335389622  0.741366530
     0.250000000  0.346742062  0.241366530
     1.000000000  0.312684742  0.741366530
     0.500000000  0.380799381  0.741366530
     0.750000000  0.324037182  0.241366530
     0.250000000  0.301332302  0.241366530
     1.000000000  0.267274982  0.741366530
     0.750000000  0.278627422  0.241366530
     0.500000000  0.244570103  0.741366530
     0.250000000  0.255922543  0.241366530
     1.000000000  0.221865223  0.741366530
     0.500000000  0.289979862  0.741366530
     0.750000000  0.414856701  0.241366530
     1.000000000  0.403504261  0.741366530
     0.250000000  0.437561581  0.241366530
     1.000000000  0.585143299  0.741366530
     0.750000000  0.596495739  0.241366530
     0.500000000  0.562438419  0.741366530
     0.250000000  0.573790859  0.241366530
     1.000000000  0.539733540  0.741366530
     0.750000000  0.551085979  0.241366530
     0.500000000  0.517028660  0.741366530
     0.250000000  0.528381100  0.241366530
     1.000000000  0.494323780  0.741366530
     0.500000000  0.744077457  0.741366530
     0.500000000  0.471618900  0.741366530
     0.250000000  0.482971340  0.241366530
     1.000000000  0.448914021  0.741366530
     0.750000000  0.460266460  0.241366530
     0.500000000  0.426209141  0.741366530
     0.500000000  0.607848179  0.741366530
     0.750000000  0.233217663  0.241366530

  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    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000 -0.000000000  0.000000000
     0.000000000  0.011093261  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.011093261  0.047100682

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

 
 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  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  0.094201      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=  14771
   dimension x,y,z NGX =    96 NGY = 1050 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 2100 NGZF=   84
   support grid    NGXF=   192 NGYF= 2100 NGZF=   84
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.66, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 33.33, 32.89 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.  22.85256.23 10.39*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=  -0.199E-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 =     0;   SIGMA  =   0.02  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.               =      24.83       167.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.838306  1.584168  9.561579  0.702756
  Thomas-Fermi vector in A             =   1.952338
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     3574.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -53.349430012 90.144817378  0.000000000     0.000000000  0.011093261  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727104.748507305  4.246223031     0.124420510  0.011093261  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3574.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -53.349430012 90.144817378  0.000000000     0.000000000  0.011093261  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  0.09420136       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  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.22186522  0.01453229
   0.00000000  0.35809450  0.01453229
   0.25000000  0.39215182  0.51453229
   0.50000000  0.38079938  0.01453229
   0.75000000  0.41485670  0.51453229
   0.75000000  0.73272502  0.51453229
   0.00000000  0.40350426  0.01453229
   0.25000000  0.43756158  0.51453229
   0.25000000  0.66461038  0.51453229
   0.50000000  0.42620914  0.01453229
   0.75000000  0.46026646  0.51453229
   0.00000000  0.44891402  0.01453229
   0.25000000  0.48297134  0.51453229
   0.25000000  0.71002014  0.51453229
   0.00000000  0.63055306  0.01453229
   0.00000000  0.67596282  0.01453229
   0.75000000  0.50567622  0.51453229
   0.00000000  0.49432378  0.01453229
   0.25000000  0.52838110  0.51453229
   0.50000000  0.51702866  0.01453229
   0.75000000  0.55108598  0.51453229
   0.75000000  0.68731526  0.51453229
   0.50000000  0.65325794  0.01453229
   0.00000000  0.53973354  0.01453229
   0.25000000  0.57379086  0.51453229
   0.25000000  0.61920062  0.51453229
   0.00000000  0.58514330  0.01453229
   0.50000000  0.56243842  0.01453229
   0.75000000  0.59649574  0.51453229
   0.50000000  0.47161890  0.01453229
   0.50000000  0.60784818  0.01453229
   0.50000000  0.69866770  0.01453229
   0.25000000  0.30133230  0.51453229
   0.75000000  0.32403718  0.51453229
   0.75000000  0.27862742  0.51453229
   0.50000000  0.24457010  0.01453229
   0.00000000  0.31268474  0.01453229
   0.50000000  0.74407746  0.01453229
   0.25000000  0.34674206  0.51453229
   0.75000000  0.64190550  0.51453229
   0.50000000  0.28997986  0.01453229
   0.75000000  0.36944694  0.51453229
   0.25000000  0.25592254  0.51453229
   0.25000000  0.75542990  0.51453229
   0.00000000  0.72137258  0.01453229
   0.50000000  0.33538962  0.01453229
   0.00000000  0.26727498  0.01453229
   0.75000000  0.23321766  0.51453229
   0.50000000  0.65325794  0.27180113
   0.00000000  0.58514330  0.27180113
   0.00000000  0.49432378  0.27180113
   0.25000000  0.52838110  0.77180113
   0.75000000  0.68731526  0.77180113
   0.25000000  0.61920062  0.77180113
   0.50000000  0.33538962  0.27180113
   0.50000000  0.51702866  0.27180113
   0.75000000  0.55108598  0.77180113
   0.75000000  0.50567622  0.77180113
   0.50000000  0.74407746  0.27180113
   0.00000000  0.53973354  0.27180113
   0.25000000  0.57379086  0.77180113
   0.75000000  0.23321766  0.77180113
   0.25000000  0.25592254  0.77180113
   0.00000000  0.22186522  0.27180113
   0.50000000  0.56243842  0.27180113
   0.75000000  0.59649574  0.77180113
   0.75000000  0.27862742  0.77180113
   0.50000000  0.24457010  0.27180113
   0.25000000  0.48297134  0.77180113
   0.00000000  0.26727498  0.27180113
   0.75000000  0.36944694  0.77180113
   0.25000000  0.34674206  0.77180113
   0.00000000  0.35809450  0.27180113
   0.25000000  0.39215182  0.77180113
   0.75000000  0.73272502  0.77180113
   0.50000000  0.69866770  0.27180113
   0.00000000  0.31268474  0.27180113
   0.50000000  0.38079938  0.27180113
   0.75000000  0.41485670  0.77180113
   0.25000000  0.66461038  0.77180113
   0.00000000  0.72137258  0.27180113
   0.50000000  0.47161890  0.27180113
   0.25000000  0.75542990  0.77180113
   0.25000000  0.43756158  0.77180113
   0.75000000  0.32403718  0.77180113
   0.75000000  0.64190550  0.77180113
   0.50000000  0.28997986  0.27180113
   0.50000000  0.42620914  0.27180113
   0.75000000  0.46026646  0.77180113
   0.25000000  0.71002014  0.77180113
   0.00000000  0.67596282  0.27180113
   0.00000000  0.44891402  0.27180113
   0.50000000  0.60784818  0.27180113
   0.25000000  0.30133230  0.77180113
   0.00000000  0.40350426  0.27180113
   0.00000000  0.63055306  0.27180113
   0.00000000  0.67596282  0.74136653
   0.25000000  0.66461038  0.24136653
   0.50000000  0.65325794  0.74136653
   0.75000000  0.68731526  0.24136653
   0.25000000  0.71002014  0.24136653
   0.50000000  0.69866770  0.74136653
   0.75000000  0.73272502  0.24136653
   0.00000000  0.72137258  0.74136653
   0.25000000  0.75542990  0.24136653
   0.00000000  0.63055306  0.74136653
   0.75000000  0.64190550  0.24136653
   0.75000000  0.50567622  0.24136653
   0.25000000  0.61920062  0.24136653
   0.25000000  0.39215182  0.24136653
   0.00000000  0.35809450  0.74136653
   0.75000000  0.36944694  0.24136653
   0.50000000  0.33538962  0.74136653
   0.25000000  0.34674206  0.24136653
   0.00000000  0.31268474  0.74136653
   0.50000000  0.38079938  0.74136653
   0.75000000  0.32403718  0.24136653
   0.25000000  0.30133230  0.24136653
   0.00000000  0.26727498  0.74136653
   0.75000000  0.27862742  0.24136653
   0.50000000  0.24457010  0.74136653
   0.25000000  0.25592254  0.24136653
   0.00000000  0.22186522  0.74136653
   0.50000000  0.28997986  0.74136653
   0.75000000  0.41485670  0.24136653
   0.00000000  0.40350426  0.74136653
   0.25000000  0.43756158  0.24136653
   0.00000000  0.58514330  0.74136653
   0.75000000  0.59649574  0.24136653
   0.50000000  0.56243842  0.74136653
   0.25000000  0.57379086  0.24136653
   0.00000000  0.53973354  0.74136653
   0.75000000  0.55108598  0.24136653
   0.50000000  0.51702866  0.74136653
   0.25000000  0.52838110  0.24136653
   0.00000000  0.49432378  0.74136653
   0.50000000  0.74407746  0.74136653
   0.50000000  0.47161890  0.74136653
   0.25000000  0.48297134  0.24136653
   0.00000000  0.44891402  0.74136653
   0.75000000  0.46026646  0.24136653
   0.50000000  0.42620914  0.74136653
   0.50000000  0.60784818  0.74136653
   0.75000000  0.23321766  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -19.10413754 32.28036344  0.06170734
 -18.58624695 35.35045430  2.18481886
 -15.64577157 34.32709068  0.06170734
 -15.12788098 37.39718154  2.18481886
 -32.08597450 66.05136290  2.18481886
 -21.52672233 36.37381792  0.06170734
 -21.00883174 39.44390878  2.18481886
 -33.12175568 59.91118118  2.18481886
 -18.06835636 38.42054516  0.06170734
 -17.55046577 41.49063602  2.18481886
 -23.94930712 40.46727240  0.06170734
 -23.43141653 43.53736326  2.18481886
 -35.54434047 64.00463566  2.18481886
 -33.63964627 56.84109032  0.06170734
 -36.06223106 60.93454480  0.06170734
 -19.97305056 45.58409050  2.18481886
 -26.37189191 44.56072688  0.06170734
 -25.85400132 47.63081774  2.18481886
 -22.91352594 46.60745412  0.06170734
 -22.39563535 49.67754498  2.18481886
 -29.66338971 61.95790842  2.18481886
 -30.18128030 58.88781756  0.06170734
 -28.79447670 48.65418136  0.06170734
 -28.27658610 51.72427222  2.18481886
 -30.69917089 55.81772670  2.18481886
 -31.21706148 52.74763584  0.06170734
 -25.33611073 50.70090860  0.06170734
 -24.81822013 53.77099946  2.18481886
 -20.49094115 42.51399964  0.06170734
 -27.75869551 54.79436308  0.06170734
 -32.60386509 62.98127204  0.06170734
 -13.74107738 27.16354534  2.18481886
 -10.28271141 29.21027258  2.18481886
  -7.86012662 25.11681810  2.18481886
  -8.37801721 22.04672724  0.06170734
 -16.68155276 28.18690896  0.06170734
 -35.02644988 67.07472652  0.06170734
 -16.16366217 31.25699982  2.18481886
 -27.24080492 57.86445394  2.18481886
 -10.80060200 26.14018172  0.06170734
 -12.70529620 33.30372706  2.18481886
 -11.31849259 23.07009086  2.18481886
 -37.96692526 68.09809014  2.18481886
 -38.48481585 65.02799928  0.06170734
 -13.22318679 30.23363620  0.06170734
 -14.25896797 24.09345448  0.06170734
  -5.43754183 21.02336362  2.18481886
 -30.18128030 58.88781756  1.15412824
 -31.21706148 52.74763584  1.15412824
 -26.37189191 44.56072688  1.15412824
 -25.85400132 47.63081774  3.27723975
 -29.66338971 61.95790842  3.27723975
 -30.69917089 55.81772670  3.27723975
 -13.22318679 30.23363620  1.15412824
 -22.91352594 46.60745412  1.15412824
 -22.39563535 49.67754498  3.27723975
 -19.97305056 45.58409050  3.27723975
 -35.02644988 67.07472652  1.15412824
 -28.79447670 48.65418136  1.15412824
 -28.27658610 51.72427222  3.27723975
  -5.43754183 21.02336362  3.27723975
 -11.31849259 23.07009086  3.27723975
 -11.83638318 20.00000000  1.15412824
 -25.33611073 50.70090860  1.15412824
 -24.81822013 53.77099946  3.27723975
  -7.86012662 25.11681810  3.27723975
  -8.37801721 22.04672724  1.15412824
 -23.43141653 43.53736326  3.27723975
 -14.25896797 24.09345448  1.15412824
 -12.70529620 33.30372706  3.27723975
 -16.16366217 31.25699982  3.27723975
 -19.10413754 32.28036344  1.15412824
 -18.58624695 35.35045430  3.27723975
 -32.08597450 66.05136290  3.27723975
 -32.60386509 62.98127204  1.15412824
 -16.68155276 28.18690896  1.15412824
 -15.64577157 34.32709068  1.15412824
 -15.12788098 37.39718154  3.27723975
 -33.12175568 59.91118118  3.27723975
 -38.48481585 65.02799928  1.15412824
 -20.49094115 42.51399964  1.15412824
 -37.96692526 68.09809014  3.27723975
 -21.00883174 39.44390878  3.27723975
 -10.28271141 29.21027258  3.27723975
 -27.24080492 57.86445394  3.27723975
 -10.80060200 26.14018172  1.15412824
 -18.06835636 38.42054516  1.15412824
 -17.55046577 41.49063602  3.27723975
 -35.54434047 64.00463566  3.27723975
 -36.06223106 60.93454480  1.15412824
 -23.94930712 40.46727240  1.15412824
 -27.75869551 54.79436308  1.15412824
 -13.74107738 27.16354534  3.27723975
 -21.52672233 36.37381792  1.15412824
 -33.63964627 56.84109032  1.15412824
 -36.06223106 60.93454480  3.14800763
 -33.12175568 59.91118118  1.02489612
 -30.18128030 58.88781756  3.14800763
 -29.66338971 61.95790842  1.02489612
 -35.54434047 64.00463566  1.02489612
 -32.60386509 62.98127204  3.14800763
 -32.08597450 66.05136290  1.02489612
 -38.48481585 65.02799928  3.14800763
 -37.96692526 68.09809014  1.02489612
 -33.63964627 56.84109032  3.14800763
 -27.24080492 57.86445394  1.02489612
 -19.97305056 45.58409050  1.02489612
 -30.69917089 55.81772670  1.02489612
 -18.58624695 35.35045430  1.02489612
 -19.10413754 32.28036344  3.14800763
 -12.70529620 33.30372706  1.02489612
 -13.22318679 30.23363620  3.14800763
 -16.16366217 31.25699982  1.02489612
 -16.68155276 28.18690896  3.14800763
 -15.64577157 34.32709068  3.14800763
 -10.28271141 29.21027258  1.02489612
 -13.74107738 27.16354534  1.02489612
 -14.25896797 24.09345448  3.14800763
  -7.86012662 25.11681810  1.02489612
  -8.37801721 22.04672724  3.14800763
 -11.31849259 23.07009086  1.02489612
 -11.83638318 20.00000000  3.14800763
 -10.80060200 26.14018172  3.14800763
 -15.12788098 37.39718154  1.02489612
 -21.52672233 36.37381792  3.14800763
 -21.00883174 39.44390878  1.02489612
 -31.21706148 52.74763584  3.14800763
 -24.81822013 53.77099946  1.02489612
 -25.33611073 50.70090860  3.14800763
 -28.27658610 51.72427222  1.02489612
 -28.79447670 48.65418136  3.14800763
 -22.39563535 49.67754498  1.02489612
 -22.91352594 46.60745412  3.14800763
 -25.85400132 47.63081774  1.02489612
 -26.37189191 44.56072688  3.14800763
 -35.02644988 67.07472652  3.14800763
 -20.49094115 42.51399964  3.14800763
 -23.43141653 43.53736326  1.02489612
 -23.94930712 40.46727240  3.14800763
 -17.55046577 41.49063602  1.02489612
 -18.06835636 38.42054516  3.14800763
 -27.75869551 54.79436308  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  219311
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  219380
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  219475
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  219251
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:  219267
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  219308
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  218954
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:  218932
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  218946

 maximum and minimum number of plane-waves per node :     54901    54704

 maximum number of plane-waves:    219475
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  256   IZMAX=   10
   IXMIN=  -23   IYMIN= -256   IZMIN=  -10


 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  1163736. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     221372. kBytes
   fftplans  :     104162. kBytes
   grid      :     180638. kBytes
   one-center:        110. kBytes
   wavefun   :     627454. kBytes
 
     INWAV:  cpu time     29.4715: real time     29.6196
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =513   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 484785 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     480.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          765 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 5x 1x 9
 Maximum number of reciprocal cells 2x16x 1

    FEWALD:  cpu time      0.0065: real time      0.0065


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




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


    POTLOK:  cpu time      1.6834: real time      1.6924
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time    548.1651: real time    552.5341
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time     12.1308: real time     12.2118
    MIXING:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time    562.0507: real time    566.5101

 eigenvalue-minimisations  :  6216
 total energy-change (2. order) :-0.1046740E+04  (-0.3362038E+02)
 number of electron     479.9999998 magnetization 
 augmentation part       16.3696987 magnetization 

 Broyden mixing:
  rms(total) = 0.57557E+01    rms(broyden)= 0.57557E+01
  rms(prec ) = 0.57754E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -823847.26561942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1626.10060542
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6692.13342966
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.73971124 eV

  energy without entropy =    -1046.73971124  energy(sigma->0) =    -1046.73971124


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




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


    POTLOK:  cpu time      1.7044: real time      1.7150
    SETDIJ:  cpu time      0.0227: real time      0.0228
     EDDAV:  cpu time    545.0465: real time    549.5653
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time     12.1954: real time     12.2728
    MIXING:  cpu time      0.0511: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time    559.0224: real time    563.6298

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) : 0.7264169E+02  (-0.1455722E+02)
 number of electron     479.9999998 magnetization 
 augmentation part       14.8893361 magnetization 

 Broyden mixing:
  rms(total) = 0.31326E+01    rms(broyden)= 0.31326E+01
  rms(prec ) = 0.31393E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4711
  1.4711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -824604.90105899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1675.80419901
  PAW double counting   =     24023.40743276   -24117.63835871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5902.25381793
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.09802258 eV

  energy without entropy =     -974.09802258  energy(sigma->0) =     -974.09802258


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




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


    POTLOK:  cpu time      1.7079: real time      1.7163
    SETDIJ:  cpu time      0.0220: real time      0.0221
     EDDAV:  cpu time    555.4366: real time    559.8082
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     12.2022: real time     12.2801
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time    569.4222: real time    573.8806

 eigenvalue-minimisations  :  6356
 total energy-change (2. order) : 0.1397609E+02  (-0.4760485E+01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.6923743 magnetization 

 Broyden mixing:
  rms(total) = 0.13671E+01    rms(broyden)= 0.13671E+01
  rms(prec ) = 0.13685E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5402
  1.0128  2.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825004.16562008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.17094104
  PAW double counting   =     34607.16338759   -34706.85182312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5510.92240000
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -960.12193327 eV

  energy without entropy =     -960.12193327  energy(sigma->0) =     -960.12193327


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




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


    POTLOK:  cpu time      1.7002: real time      1.7118
    SETDIJ:  cpu time      0.0233: real time      0.0233
     EDDAV:  cpu time    587.0857: real time    591.7936
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time     12.2348: real time     12.3070
    MIXING:  cpu time      0.0523: real time      0.0525
    --------------------------------------------
      LOOP:  cpu time    601.0994: real time    605.8914

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.3230475E+00  (-0.6250407E+00)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2100413 magnetization 

 Broyden mixing:
  rms(total) = 0.41142E+00    rms(broyden)= 0.41142E+00
  rms(prec ) = 0.41218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4807
  2.1283  0.9116  1.4022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825127.23673473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.42400599
  PAW double counting   =     41630.86286203   -41732.30385333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5395.02874699
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.79888574 eV

  energy without entropy =     -959.79888574  energy(sigma->0) =     -959.79888574


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




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


    POTLOK:  cpu time      1.6812: real time      1.6899
    SETDIJ:  cpu time      0.0311: real time      0.0311
     EDDAV:  cpu time    574.3825: real time    578.8369
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time     12.2380: real time     12.3090
    MIXING:  cpu time      0.0543: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time    588.3911: real time    592.9255

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) : 0.1014235E+00  (-0.6429805E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1847802 magnetization 

 Broyden mixing:
  rms(total) = 0.12825E+00    rms(broyden)= 0.12825E+00
  rms(prec ) = 0.12866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4953
  2.2899  1.0487  1.0487  1.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825106.93905083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.38829415
  PAW double counting   =     43016.85214871   -43117.45481907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5415.02761650
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69746225 eV

  energy without entropy =     -959.69746225  energy(sigma->0) =     -959.69746225


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




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


    POTLOK:  cpu time      1.6871: real time      1.6957
    SETDIJ:  cpu time      0.0255: real time      0.0255
     EDDAV:  cpu time    628.7232: real time    633.9225
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     12.1967: real time     12.2820
    MIXING:  cpu time      0.0548: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time    642.6884: real time    647.9819

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.9559752E-02  (-0.7689381E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2304983 magnetization 

 Broyden mixing:
  rms(total) = 0.51079E-01    rms(broyden)= 0.51079E-01
  rms(prec ) = 0.51604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4376
  2.2447  1.5867  1.5867  0.8850  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825110.80608961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.59006740
  PAW double counting   =     43472.50003393   -43572.74353096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5411.73108404
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70702200 eV

  energy without entropy =     -959.70702200  energy(sigma->0) =     -959.70702200


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




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


    POTLOK:  cpu time      1.6871: real time      1.6955
    SETDIJ:  cpu time      0.0265: real time      0.0265
     EDDAV:  cpu time    605.9617: real time    610.6929
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     12.1766: real time     12.2647
    MIXING:  cpu time      0.0562: real time      0.0565
    --------------------------------------------
      LOOP:  cpu time    619.9095: real time    624.7376

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.7065162E-03  (-0.6075407E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2207333 magnetization 

 Broyden mixing:
  rms(total) = 0.26539E-01    rms(broyden)= 0.26539E-01
  rms(prec ) = 0.27337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5743
  2.6634  2.3078  1.4627  0.9374  0.9374  1.1374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825118.87506929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.89722436
  PAW double counting   =     43397.96495242   -43498.15050375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5404.02791353
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70772852 eV

  energy without entropy =     -959.70772852  energy(sigma->0) =     -959.70772852


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




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


    POTLOK:  cpu time      1.6902: real time      1.6989
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time    596.5852: real time    601.4970
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time     12.1616: real time     12.2544
    MIXING:  cpu time      0.0561: real time      0.0564
    --------------------------------------------
      LOOP:  cpu time    610.5229: real time    615.5365

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.1961737E-03  (-0.2630586E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178276 magnetization 

 Broyden mixing:
  rms(total) = 0.63147E-02    rms(broyden)= 0.63147E-02
  rms(prec ) = 0.86439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
  2.6609  2.3320  1.4382  1.4382  0.9319  0.9319  0.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825127.99996724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.09848114
  PAW double counting   =     43373.25477810   -43473.32832186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5395.21608377
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70753235 eV

  energy without entropy =     -959.70753235  energy(sigma->0) =     -959.70753235


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




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


    POTLOK:  cpu time      1.6919: real time      1.7008
    SETDIJ:  cpu time      0.0370: real time      0.0372
     EDDAV:  cpu time    623.9861: real time    628.9157
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     12.1881: real time     12.2619
    MIXING:  cpu time      0.0594: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time    637.9642: real time    642.9770

 eigenvalue-minimisations  :  7304
 total energy-change (2. order) : 0.5746054E-03  (-0.6130031E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2194374 magnetization 

 Broyden mixing:
  rms(total) = 0.53442E-02    rms(broyden)= 0.53442E-02
  rms(prec ) = 0.77886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4495
  2.6714  2.3853  1.5618  1.5618  0.9235  0.9235  0.8856  0.6830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825131.45626683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.09832742
  PAW double counting   =     43368.43230143   -43468.51011299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5391.75478805
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70695774 eV

  energy without entropy =     -959.70695774  energy(sigma->0) =     -959.70695774


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




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


    POTLOK:  cpu time      1.6911: real time      1.7002
    SETDIJ:  cpu time      0.0296: real time      0.0297
     EDDAV:  cpu time    612.2160: real time    617.3653
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     12.1895: real time     12.2825
    MIXING:  cpu time      0.0587: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    626.1872: real time    631.4389

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) : 0.7471770E-03  (-0.9586249E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2194600 magnetization 

 Broyden mixing:
  rms(total) = 0.41072E-02    rms(broyden)= 0.41072E-02
  rms(prec ) = 0.68111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6175
  3.4190  2.5726  2.2886  1.3531  1.3531  0.9440  0.9440  0.8414  0.8414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825135.94087580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.11796904
  PAW double counting   =     43359.57780078   -43459.66316859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5387.28151728
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70621056 eV

  energy without entropy =     -959.70621056  energy(sigma->0) =     -959.70621056


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




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


    POTLOK:  cpu time      1.6943: real time      1.7043
    SETDIJ:  cpu time      0.0279: real time      0.0280
     EDDAV:  cpu time    641.5763: real time    646.9323
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     12.2011: real time     12.2721
    MIXING:  cpu time      0.0651: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time    655.5658: real time    661.0034

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.2145744E-02  (-0.7039516E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2190055 magnetization 

 Broyden mixing:
  rms(total) = 0.39117E-02    rms(broyden)= 0.39116E-02
  rms(prec ) = 0.61735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6017
  3.6807  2.5794  2.3414  1.4843  1.4843  0.9235  0.9235  0.8739  0.8629  0.8629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825150.11345347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.17415664
  PAW double counting   =     43349.54042373   -43449.64371118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5373.14506182
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70406482 eV

  energy without entropy =     -959.70406482  energy(sigma->0) =     -959.70406482


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




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


    POTLOK:  cpu time      1.6955: real time      1.7051
    SETDIJ:  cpu time      0.0350: real time      0.0351
     EDDAV:  cpu time    620.0805: real time    625.0766
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     12.2044: real time     12.2941
    MIXING:  cpu time      0.0633: real time      0.0638
    --------------------------------------------
      LOOP:  cpu time    634.0800: real time    639.1761

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.1097032E-02  (-0.8218498E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2182415 magnetization 

 Broyden mixing:
  rms(total) = 0.31152E-02    rms(broyden)= 0.31152E-02
  rms(prec ) = 0.53300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7617
  5.3117  2.6511  2.3723  1.9837  1.4949  0.9913  0.9913  0.9684  0.9684  0.8226
  0.8226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825159.72962129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18619134
  PAW double counting   =     43353.87986461   -43453.98180511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5363.54117862
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70296779 eV

  energy without entropy =     -959.70296779  energy(sigma->0) =     -959.70296779


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




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


    POTLOK:  cpu time      1.6951: real time      1.7056
    SETDIJ:  cpu time      0.0303: real time      0.0305
     EDDAV:  cpu time    651.9495: real time    657.4255
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     12.1905: real time     12.2805
    MIXING:  cpu time      0.0667: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time    665.9341: real time    671.5112

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) : 0.2302898E-02  (-0.6246628E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2184286 magnetization 

 Broyden mixing:
  rms(total) = 0.22888E-02    rms(broyden)= 0.22888E-02
  rms(prec ) = 0.43728E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9936
  7.7956  2.9459  2.5308  2.2804  1.4403  1.4403  0.9129  0.9129  0.9788  0.9788
  0.8534  0.8534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825176.30195393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18162091
  PAW double counting   =     43357.38730525   -43457.48017022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5346.97104818
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70066489 eV

  energy without entropy =     -959.70066489  energy(sigma->0) =     -959.70066489


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




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


    POTLOK:  cpu time      1.6940: real time      1.7043
    SETDIJ:  cpu time      0.0308: real time      0.0310
     EDDAV:  cpu time    609.7879: real time    614.6073
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.1741: real time     12.2788
    MIXING:  cpu time      0.0681: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time    623.7557: real time    628.6908

 eigenvalue-minimisations  :  7064
 total energy-change (2. order) : 0.1242993E-02  (-0.1126724E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2188952 magnetization 

 Broyden mixing:
  rms(total) = 0.28616E-02    rms(broyden)= 0.28616E-02
  rms(prec ) = 0.43601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9291
  8.1438  3.0616  2.5365  2.1865  1.5007  1.4737  0.9736  0.9736  1.0491  0.9806
  0.8661  0.8661  0.4663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825188.57023315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.17473480
  PAW double counting   =     43361.10537645   -43461.19090763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5334.70197366
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69942190 eV

  energy without entropy =     -959.69942190  energy(sigma->0) =     -959.69942190


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




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


    POTLOK:  cpu time      1.6947: real time      1.7064
    SETDIJ:  cpu time      0.0280: real time      0.0281
     EDDAV:  cpu time    630.2455: real time    635.4260
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time     12.1867: real time     12.2567
    MIXING:  cpu time      0.0736: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time    644.2319: real time    649.4946

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) : 0.3562451E-03  (-0.3246321E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180988 magnetization 

 Broyden mixing:
  rms(total) = 0.24181E-02    rms(broyden)= 0.24180E-02
  rms(prec ) = 0.38336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0873
  9.7242  2.9027  2.5201  2.5201  1.8719  1.8719  1.3736  1.2373  0.9451  0.9451
  0.8679  0.8679  0.7875  0.7875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825198.43998003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19304076
  PAW double counting   =     43362.92554419   -43463.01541362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5324.84583824
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69906565 eV

  energy without entropy =     -959.69906565  energy(sigma->0) =     -959.69906565


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




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


    POTLOK:  cpu time      1.6939: real time      1.7027
    SETDIJ:  cpu time      0.0319: real time      0.0320
     EDDAV:  cpu time    756.2781: real time    762.1908
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time     12.1835: real time     12.2558
    MIXING:  cpu time      0.0740: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time    770.2654: real time    776.2596

 eigenvalue-minimisations  :  9240
 total energy-change (2. order) : 0.6082982E-03  (-0.1901219E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2177661 magnetization 

 Broyden mixing:
  rms(total) = 0.20197E-02    rms(broyden)= 0.20196E-02
  rms(prec ) = 0.32637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3087
 12.9621  4.0509  2.6406  2.4246  2.0660  1.6480  1.4451  1.1661  1.0033  1.0033
  0.9308  0.9308  0.7957  0.7957  0.7675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825213.29041962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20101126
  PAW double counting   =     43356.76419972   -43456.85292216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5310.00390783
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69845735 eV

  energy without entropy =     -959.69845735  energy(sigma->0) =     -959.69845735


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




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


    POTLOK:  cpu time      1.6925: real time      1.7007
    SETDIJ:  cpu time      0.0352: real time      0.0354
     EDDAV:  cpu time    605.3506: real time    610.0272
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time     12.1832: real time     12.2589
    MIXING:  cpu time      0.0784: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time    619.3426: real time    624.1036

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) : 0.4583923E-03  (-0.5148682E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2177458 magnetization 

 Broyden mixing:
  rms(total) = 0.23743E-02    rms(broyden)= 0.23743E-02
  rms(prec ) = 0.32448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1659
 12.9749  4.0482  2.6407  2.4245  2.0557  1.6551  1.4401  1.1700  1.0040  1.0040
  0.9309  0.9309  0.7958  0.7958  0.7667  0.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825225.23140096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20028601
  PAW double counting   =     43357.54145987   -43457.62935236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5298.06257280
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69799896 eV

  energy without entropy =     -959.69799896  energy(sigma->0) =     -959.69799896


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




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


    POTLOK:  cpu time      1.6945: real time      1.7023
    SETDIJ:  cpu time      0.0292: real time      0.0296
     EDDAV:  cpu time    593.7803: real time    598.6376
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     12.2074: real time     12.2798
    MIXING:  cpu time      0.0797: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    607.7926: real time    612.7308

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) :-0.4056171E-04  (-0.8409774E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178930 magnetization 

 Broyden mixing:
  rms(total) = 0.30146E-02    rms(broyden)= 0.30145E-02
  rms(prec ) = 0.37029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0884
 13.1357  4.1372  2.6555  2.4607  2.1220  1.5069  1.5069  1.1258  1.0444  1.0444
  0.9472  0.9472  0.7954  0.7954  0.7623  0.2576  0.2576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825226.48836442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19561427
  PAW double counting   =     43357.31760416   -43457.40414894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5296.80232588
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69803952 eV

  energy without entropy =     -959.69803952  energy(sigma->0) =     -959.69803952


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      1.6927: real time      1.7014
    SETDIJ:  cpu time      0.0314: real time      0.0315
     EDDAV:  cpu time    577.8421: real time    582.4070
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time     12.1956: real time     12.2728
    MIXING:  cpu time      0.0847: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time    591.8493: real time    596.5005

 eigenvalue-minimisations  :  6632
 total energy-change (2. order) : 0.2123718E-04  (-0.1997274E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179906 magnetization 

 Broyden mixing:
  rms(total) = 0.23978E-02    rms(broyden)= 0.23978E-02
  rms(prec ) = 0.31273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3969
 16.3646  5.8529  2.8516  2.2981  2.2981  1.7227  1.7227  1.3723  1.3723  0.9554
  0.9554  0.9757  0.8757  0.8182  0.8182  0.6974  0.5963  0.5963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825231.61455679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19707300
  PAW double counting   =     43355.01076359   -43455.09908097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5291.67579839
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69801829 eV

  energy without entropy =     -959.69801829  energy(sigma->0) =     -959.69801829


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      1.6925: real time      1.7015
    SETDIJ:  cpu time      0.0292: real time      0.0293
     EDDAV:  cpu time    701.1159: real time    706.9944
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.1708: real time     12.2547
    MIXING:  cpu time      0.0858: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time    715.0949: real time    721.0668

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) : 0.3525931E-03  (-0.2335790E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2181171 magnetization 

 Broyden mixing:
  rms(total) = 0.13836E-02    rms(broyden)= 0.13836E-02
  rms(prec ) = 0.21170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4755
 17.8751  6.7410  2.9237  2.5162  2.5162  2.1975  1.3046  1.2867  1.2867  1.1685
  1.1685  0.9175  0.9175  0.8585  0.8585  0.7687  0.7687  0.4803  0.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825247.61387707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19686826
  PAW double counting   =     43353.62652622   -43453.71522167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5275.67554271
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69766569 eV

  energy without entropy =     -959.69766569  energy(sigma->0) =     -959.69766569


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      1.6911: real time      1.6999
    SETDIJ:  cpu time      0.0285: real time      0.0286
     EDDAV:  cpu time    598.2990: real time    603.4162
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     12.1932: real time     12.2655
    MIXING:  cpu time      0.0936: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time    612.3077: real time    617.5066

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.7675597E-04  (-0.2752558E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2182776 magnetization 

 Broyden mixing:
  rms(total) = 0.23453E-02    rms(broyden)= 0.23453E-02
  rms(prec ) = 0.27153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4358
 18.5516  7.0294  2.8729  2.4915  2.4915  2.1753  1.3386  1.3386  1.3953  1.1428
  1.1428  0.9282  0.9282  0.8919  0.8919  0.7378  0.7378  0.5412  0.5412  0.5474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825256.48444849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19397601
  PAW double counting   =     43354.18161332   -43454.26952354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5266.80278751
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69758894 eV

  energy without entropy =     -959.69758894  energy(sigma->0) =     -959.69758894


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      1.6925: real time      1.7011
    SETDIJ:  cpu time      0.0280: real time      0.0281
     EDDAV:  cpu time    607.9429: real time    612.7819
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time     12.1590: real time     12.2362
    MIXING:  cpu time      0.0943: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time    621.9204: real time    626.8457

 eigenvalue-minimisations  :  7080
 total energy-change (2. order) :-0.4388511E-04  (-0.4973458E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2182683 magnetization 

 Broyden mixing:
  rms(total) = 0.14641E-02    rms(broyden)= 0.14640E-02
  rms(prec ) = 0.19307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3345
 18.5937  7.0632  2.8866  2.5019  2.5019  2.1732  1.3375  1.3375  1.4067  1.1346
  1.1346  0.9277  0.9277  0.8927  0.8927  0.7386  0.7386  0.5755  0.5398  0.5398
  0.1804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825259.21825287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19839952
  PAW double counting   =     43355.02076043   -43455.10855462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5264.07356656
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69763282 eV

  energy without entropy =     -959.69763282  energy(sigma->0) =     -959.69763282


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      1.6911: real time      1.6996
    SETDIJ:  cpu time      0.0330: real time      0.0331
     EDDAV:  cpu time    603.9355: real time    608.8651
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.0183: real time     12.3362
    MIXING:  cpu time      0.0972: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time    617.7758: real time    623.0326

 eigenvalue-minimisations  :  7040
 total energy-change (2. order) :-0.3519444E-04  (-0.8463136E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2182372 magnetization 

 Broyden mixing:
  rms(total) = 0.14658E-02    rms(broyden)= 0.14658E-02
  rms(prec ) = 0.19283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3670
 19.6428  7.5855  2.9923  2.4541  2.4541  1.9641  1.5055  1.5055  1.3990  0.7270
  0.7270  1.1512  1.1512  0.9367  0.9367  0.8991  0.7847  0.7847  0.8046  0.6132
  0.5280  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825259.54404336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19924099
  PAW double counting   =     43355.13761759   -43455.22535022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5263.74871429
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69766802 eV

  energy without entropy =     -959.69766802  energy(sigma->0) =     -959.69766802


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      1.7101: real time      1.7206
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time    578.7462: real time    583.2344
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     12.2607: real time     12.3400
    MIXING:  cpu time      0.1060: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time    592.8474: real time    597.4262

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) :-0.1276852E-04  (-0.4915322E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2181926 magnetization 

 Broyden mixing:
  rms(total) = 0.10828E-02    rms(broyden)= 0.10828E-02
  rms(prec ) = 0.16021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7347
 24.6577  9.1678  4.3839  2.9711  2.3439  2.3027  2.3027  1.2692  1.2692  1.4441
  1.1725  1.1725  0.9380  0.9380  0.9317  0.8497  0.8497  0.7225  0.7225  0.7091
  0.7091  0.5349  0.5349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825262.69565945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20253561
  PAW double counting   =     43355.10328139   -43455.19130040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5260.60011921
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69768078 eV

  energy without entropy =     -959.69768078  energy(sigma->0) =     -959.69768078


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      1.6942: real time      1.7028
    SETDIJ:  cpu time      0.0288: real time      0.0289
     EDDAV:  cpu time    657.0053: real time    662.2235
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     12.1684: real time     12.2418
    MIXING:  cpu time      0.1110: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    671.0092: real time    676.3105

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) :-0.1087514E-03  (-0.1075105E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180060 magnetization 

 Broyden mixing:
  rms(total) = 0.20003E-02    rms(broyden)= 0.20003E-02
  rms(prec ) = 0.22016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8528
 27.5357  9.9354  5.2603  2.9759  2.4818  2.2410  1.9305  1.5398  1.5398  1.4706
  1.2016  1.2016  0.7345  0.7345  0.9552  0.9552  0.9090  0.8488  0.8083  0.8083
  0.7066  0.6271  0.5326  0.5326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825275.24997511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21122635
  PAW double counting   =     43356.35916800   -43456.44726182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5248.05452824
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69778954 eV

  energy without entropy =     -959.69778954  energy(sigma->0) =     -959.69778954


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      1.6865: real time      1.6971
    SETDIJ:  cpu time      0.0352: real time      0.0353
     EDDAV:  cpu time    594.6481: real time    599.3690
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time     12.2008: real time     12.2893
    MIXING:  cpu time      0.1108: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    608.6863: real time    613.5072

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.5823537E-04  (-0.1341074E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178295 magnetization 

 Broyden mixing:
  rms(total) = 0.16517E-02    rms(broyden)= 0.16517E-02
  rms(prec ) = 0.18443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7857
 27.8690 10.0340  5.4943  2.9751  2.5118  2.2630  1.6852  1.6852  1.5737  1.5737
  1.2145  1.2145  0.7416  0.7416  0.9548  0.9548  0.9046  0.8029  0.8029  0.8334
  0.7257  0.5363  0.5363  0.5071  0.5071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825278.89386635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21297729
  PAW double counting   =     43357.09703780   -43457.18492689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5244.41265090
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69784777 eV

  energy without entropy =     -959.69784777  energy(sigma->0) =     -959.69784777


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      1.7096: real time      1.7186
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time    602.5551: real time    607.1987
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time     12.1884: real time     12.2708
    MIXING:  cpu time      0.1204: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time    616.5897: real time    621.3254

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.4171715E-04  (-0.1886645E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178091 magnetization 

 Broyden mixing:
  rms(total) = 0.99442E-03    rms(broyden)= 0.99436E-03
  rms(prec ) = 0.12691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6956
 27.9924  9.9840  5.4720  2.9348  2.5008  2.2582  1.7054  1.7054  1.5807  1.5807
  1.2060  1.2060  0.7289  0.7289  0.9556  0.9556  0.8072  0.8072  0.8991  0.8455
  0.7272  0.5704  0.5317  0.5317  0.4346  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825279.57546939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21164433
  PAW double counting   =     43357.14875162   -43457.23629991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5243.73009741
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69788949 eV

  energy without entropy =     -959.69788949  energy(sigma->0) =     -959.69788949


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      1.6911: real time      1.6990
    SETDIJ:  cpu time      0.0295: real time      0.0299
     EDDAV:  cpu time    604.8432: real time    609.5986
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.2000: real time     12.2855
    MIXING:  cpu time      0.1203: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time    618.8848: real time    623.7372

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) :-0.1879160E-04  (-0.1306932E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178450 magnetization 

 Broyden mixing:
  rms(total) = 0.99808E-03    rms(broyden)= 0.99808E-03
  rms(prec ) = 0.12685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6803
 28.4720 10.6244  5.3699  2.9051  2.4938  2.3360  1.8807  1.8807  1.4645  1.4645
  0.7553  0.7553  1.1908  1.1908  0.7416  0.7416  0.9596  0.9596  0.8965  0.8965
  0.8110  0.8110  0.6968  0.6057  0.5335  0.5335  0.3965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825279.76219612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21123139
  PAW double counting   =     43356.75370931   -43456.84137552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5243.54285863
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69790828 eV

  energy without entropy =     -959.69790828  energy(sigma->0) =     -959.69790828


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      1.6931: real time      1.7012
    SETDIJ:  cpu time      0.0307: real time      0.0308
     EDDAV:  cpu time    444.1601: real time    447.8308
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time     12.1941: real time     12.2725
    MIXING:  cpu time      0.1535: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time    458.2338: real time    461.9921

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.2333252E-04  (-0.5436992E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178600 magnetization 

 Broyden mixing:
  rms(total) = 0.92432E-03    rms(broyden)= 0.92432E-03
  rms(prec ) = 0.12043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0827
 35.2539 12.8105  6.8732  3.5540  2.7286  2.2895  2.1240  2.1240  1.4058  1.4058
  1.4828  0.9076  0.9076  1.1810  1.1810  1.0592  0.9493  0.9493  0.8978  0.8978
  0.8706  0.8209  0.8209  0.5344  0.5344  0.6744  0.6327  0.4434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825280.28849717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21092429
  PAW double counting   =     43356.37247777   -43456.46013623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5243.01628155
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69793161 eV

  energy without entropy =     -959.69793161  energy(sigma->0) =     -959.69793161


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      1.6963: real time      1.7059
    SETDIJ:  cpu time      0.5152: real time      0.5169
     EDDAV:  cpu time    586.4972: real time    591.0723
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.1235: real time     12.2334
    MIXING:  cpu time      0.1313: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time    600.9643: real time    605.6612

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) :-0.1784828E-03  (-0.7954444E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2178853 magnetization 

 Broyden mixing:
  rms(total) = 0.12327E-02    rms(broyden)= 0.12327E-02
  rms(prec ) = 0.13917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1341
 37.1790 13.7490  7.0242  3.6416  2.7265  2.4161  2.4161  2.0107  2.0107  1.4732
  1.4732  0.8995  0.8995  0.8448  0.8448  1.0785  1.0785  0.9602  0.9602  0.9796
  0.8933  0.8933  0.8122  0.8122  0.6660  0.6404  0.5344  0.5344  0.4381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825286.31978291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.21042884
  PAW double counting   =     43355.46101220   -43455.54886719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5236.98448232
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69811010 eV

  energy without entropy =     -959.69811010  energy(sigma->0) =     -959.69811010


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      1.6936: real time      1.7030
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    598.1263: real time    602.8209
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     12.1701: real time     12.2597
    MIXING:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    612.1599: real time    616.9543

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.5219591E-04  (-0.2936117E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179296 magnetization 

 Broyden mixing:
  rms(total) = 0.13546E-02    rms(broyden)= 0.13546E-02
  rms(prec ) = 0.14812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0348
 37.2076 13.7717  7.0137  3.6767  2.7147  2.4154  2.4154  2.0251  2.0251  1.4728
  1.4728  0.8966  0.8966  0.8381  0.8381  1.0737  1.0737  0.9603  0.9603  0.9795
  0.8917  0.8917  0.8110  0.8110  0.6619  0.6455  0.5345  0.5345  0.0960  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825288.25996704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20731960
  PAW double counting   =     43354.75126458   -43454.83886088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5235.04149983
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69816229 eV

  energy without entropy =     -959.69816229  energy(sigma->0) =     -959.69816229


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      1.6949: real time      1.7042
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time    600.4684: real time    605.1829
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time     12.2026: real time     12.2790
    MIXING:  cpu time      0.1449: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    614.5401: real time    619.3412

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) :-0.2110047E-04  (-0.5066449E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180519 magnetization 

 Broyden mixing:
  rms(total) = 0.15233E-02    rms(broyden)= 0.15233E-02
  rms(prec ) = 0.16326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9369
 37.2078 13.7719  7.0136  3.6768  2.7150  2.4153  2.4153  2.0248  2.0248  1.4727
  1.4727  0.8966  0.8966  0.8381  0.8381  1.0738  1.0738  0.9602  0.9602  0.9796
  0.8918  0.8918  0.8110  0.8110  0.6619  0.6454  0.5345  0.5345  0.0199  0.0768
  0.4371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825288.83631196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20605987
  PAW double counting   =     43355.01166750   -43455.09907377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5234.46410631
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69818339 eV

  energy without entropy =     -959.69818339  energy(sigma->0) =     -959.69818339


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      1.6936: real time      1.7025
    SETDIJ:  cpu time      0.0335: real time      0.0336
     EDDAV:  cpu time    599.3236: real time    604.3480
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     12.1745: real time     12.2532
    MIXING:  cpu time      0.1529: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time    613.3798: real time    618.4928

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) :-0.1046537E-05  (-0.8070047E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180300 magnetization 

 Broyden mixing:
  rms(total) = 0.15342E-02    rms(broyden)= 0.15342E-02
  rms(prec ) = 0.16428E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9204
 37.6135 14.0518  7.0895  3.7633  2.6414  2.4682  2.4682  2.2804  2.2804  1.3634
  1.3634  0.9088  0.9088  0.3454  0.3454  0.8643  0.8643  1.0868  1.0868  1.0013
  0.9669  0.9669  0.8807  0.8807  0.8126  0.8126  0.6587  0.6587  0.5344  0.5344
  0.4908  0.4590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825288.84761529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20636274
  PAW double counting   =     43355.01417267   -43455.10163874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5234.45304709
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69818444 eV

  energy without entropy =     -959.69818444  energy(sigma->0) =     -959.69818444


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      1.6951: real time      1.7044
    SETDIJ:  cpu time      0.0260: real time      0.0261
     EDDAV:  cpu time    451.7550: real time    455.3730
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     12.2245: real time     12.3034
    MIXING:  cpu time      0.1550: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time    465.8567: real time    469.5639

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1034816E-04  (-0.3605315E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180447 magnetization 

 Broyden mixing:
  rms(total) = 0.15527E-02    rms(broyden)= 0.15527E-02
  rms(prec ) = 0.16550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0594
 40.6886 15.0169  7.2382  4.5745  2.7544  2.7544  2.4830  2.4830  2.2246  1.4728
  0.9796  0.9796  1.0271  1.0271  0.4755  0.4755  1.1750  1.1750  1.0540  1.0132
  1.0132  0.8956  0.8956  0.9323  0.9323  0.7983  0.7983  0.7977  0.5344  0.5344
  0.6936  0.6175  0.4432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825289.64459620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20452542
  PAW double counting   =     43354.84306167   -43454.93007427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5233.65469268
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69819479 eV

  energy without entropy =     -959.69819479  energy(sigma->0) =     -959.69819479


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      1.6873: real time      1.6961
    SETDIJ:  cpu time      0.0257: real time      0.0258
     EDDAV:  cpu time    596.0139: real time    600.6365
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time     12.1899: real time     12.2699
    MIXING:  cpu time      0.1646: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    610.0847: real time    614.7970

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.3920295E-04  (-0.5856251E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2181332 magnetization 

 Broyden mixing:
  rms(total) = 0.17570E-02    rms(broyden)= 0.17570E-02
  rms(prec ) = 0.18313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1880
 43.3884 15.9904  7.6911  5.5762  2.8981  2.8981  2.8464  2.4012  2.1217  2.1217
  0.9473  0.9473  1.3346  1.3346  1.2567  1.2567  0.9128  0.9128  0.4539  0.4539
  0.9578  0.9578  0.9422  0.8765  0.8765  0.8289  0.8289  0.7745  0.7745  0.5344
  0.5344  0.7049  0.6122  0.4436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825293.16205974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19782407
  PAW double counting   =     43354.62517243   -43454.71105490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5230.13169713
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69823399 eV

  energy without entropy =     -959.69823399  energy(sigma->0) =     -959.69823399


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.6777: real time      1.6860
    SETDIJ:  cpu time      0.0273: real time      0.0273
     EDDAV:  cpu time    654.3947: real time    659.4981
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time     12.2043: real time     12.2765
    MIXING:  cpu time      0.1708: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    668.4774: real time    673.6624

 eigenvalue-minimisations  :  7688
 total energy-change (2. order) : 0.2251861E-04  (-0.1078765E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180587 magnetization 

 Broyden mixing:
  rms(total) = 0.18621E-02    rms(broyden)= 0.18621E-02
  rms(prec ) = 0.19153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1514
 44.1001 16.3349  8.1135  5.3633  2.8342  2.7731  2.7731  2.3627  2.2505  2.2505
  0.9601  0.9601  1.3472  1.3472  1.2092  1.2092  0.9217  0.9217  0.4482  0.4482
  0.9589  0.9589  0.9532  0.8216  0.8216  0.8680  0.8680  0.7953  0.7953  0.5344
  0.5344  0.7035  0.7035  0.6108  0.4435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825297.27832142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20259554
  PAW double counting   =     43356.00309438   -43456.09009191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5226.01906935
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69821147 eV

  energy without entropy =     -959.69821147  energy(sigma->0) =     -959.69821147


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.6750: real time      1.6849
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    588.5306: real time    593.3612
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time     12.1800: real time     12.2520
    MIXING:  cpu time      0.1790: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time    602.5943: real time    607.5080

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.1077915E-04  (-0.3913864E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180135 magnetization 

 Broyden mixing:
  rms(total) = 0.14486E-02    rms(broyden)= 0.14486E-02
  rms(prec ) = 0.15113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0768
 43.8790 16.4449  8.1918  5.5856  2.8805  2.6488  2.6488  2.2835  2.2835  2.3267
  0.2801  0.9587  0.9587  1.3444  1.3444  1.2196  1.2196  0.9255  0.9255  0.4497
  0.4497  0.9611  0.9611  0.9597  0.8470  0.8470  0.8727  0.8727  0.8075  0.8075
  0.5344  0.5344  0.7362  0.7174  0.6124  0.4436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825297.87776604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20694314
  PAW double counting   =     43355.84957488   -43455.93733322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5225.42320073
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69820069 eV

  energy without entropy =     -959.69820069  energy(sigma->0) =     -959.69820069


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.6734: real time      1.6915
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    512.6806: real time    516.6617
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time    514.3770: real time    518.3762

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.2506567E-06  (-0.3083021E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2180135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825297.88308371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20698816
  PAW double counting   =     43355.85134218   -43455.93910448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5225.41792437
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69820094 eV

  energy without entropy =     -959.69820094  energy(sigma->0) =     -959.69820094


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




 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 -58.1576       2 -58.1638       3 -58.1631       4 -58.1628       5 -58.1654
       6 -58.1604       7 -58.1639       8 -58.1698       9 -58.1677      10 -58.1675
      11 -58.1744      12 -58.1723      13 -58.1767      14 -58.1687      15 -58.1649
      16 -58.1677      17 -58.1760      18 -58.1767      19 -58.1723      20 -58.1744
      21 -58.1675      22 -58.1677      23 -58.1669      24 -58.1698      25 -58.1639
      26 -58.1638      27 -58.1631      28 -58.1654      29 -58.1628      30 -58.1759
      31 -58.1631      32 -58.1681      33 -58.1677      34 -58.1669      35 -58.1681
      36 -58.1604      37 -58.1677      38 -58.1658      39 -58.1649      40 -58.1659
      41 -58.1677      42 -58.1631      43 -58.1691      44 -58.1576      45 -58.1691
      46 -58.1659      47 -58.1687      48 -58.1658      49 -41.8370      50 -41.8350
      51 -41.8480      52 -41.8439      53 -41.8385      54 -41.8352      55 -41.8365
      56 -41.8458      57 -41.8396      58 -41.8472      59 -41.8572      60 -41.8417
      61 -41.8360      62 -41.8572      63 -41.8395      64 -41.8807      65 -41.8376
      66 -41.8346      67 -41.8394      68 -41.8592      69 -41.8480      70 -41.8408
      71 -41.8347      72 -41.8359      73 -41.8352      74 -41.8350      75 -41.8592
      76 -41.8394      77 -41.8376      78 -41.8346      79 -41.8376      80 -41.8376
      81 -41.8396      82 -41.8472      83 -41.8807      84 -41.8418      85 -41.8370
      86 -41.8365      87 -41.8385      88 -41.8396      89 -41.8458      90 -41.8408
      91 -41.8380      92 -41.8439      93 -41.8347      94 -41.8380      95 -41.8360
      96 -41.8359      97 -71.7578      98 -71.7577      99 -71.7570     100 -71.7579
     101 -71.7595     102 -71.7585     103 -71.7650     104 -71.7598     105 -71.7752
     106 -71.7550     107 -71.7560     108 -71.7661     109 -71.7540     110 -71.7535
     111 -71.7540     112 -71.7533     113 -71.7560     114 -71.7550     115 -71.7577
     116 -71.7531     117 -71.7570     118 -71.7578     119 -71.7595     120 -71.7585
     121 -71.7650     122 -71.7598     123 -71.7752     124 -71.7579     125 -71.7556
     126 -71.7543     127 -71.7600     128 -71.7535     129 -71.7531     130 -71.7556
     131 -71.7543     132 -71.7601     133 -71.7577     134 -71.7646     135 -71.7625
     136 -71.7669     137 -71.7685     138 -71.7661     139 -71.7669     140 -71.7625
     141 -71.7646     142 -71.7577     143 -71.7533     144 -71.7685
 
 
 
 E-fermi :  -6.1539     XC(G=0):  -4.1609     alpha+bet : -2.8831

 Fermi energy:        -6.1539455585

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0746      2.00000
      2     -21.0666      2.00000
      3     -21.0622      2.00000
      4     -21.0516      2.00000
      5     -21.0399      2.00000
      6     -21.0267      2.00000
      7     -21.0118      2.00000
      8     -20.9961      2.00000
      9     -20.9801      2.00000
     10     -20.9644      2.00000
     11     -20.9570      2.00000
     12     -20.9570      2.00000
     13     -20.9503      2.00000
     14     -20.9501      2.00000
     15     -20.9494      2.00000
     16     -20.9472      2.00000
     17     -20.9471      2.00000
     18     -20.9408      2.00000
     19     -20.9398      2.00000
     20     -20.9354      2.00000
     21     -20.9331      2.00000
     22     -20.9309      2.00000
     23     -20.9250      2.00000
     24     -20.9243      2.00000
     25     -20.9203      2.00000
     26     -20.9159      2.00000
     27     -20.9141      2.00000
     28     -20.9098      2.00000
     29     -20.9061      2.00000
     30     -20.9053      2.00000
     31     -20.9000      2.00000
     32     -20.8964      2.00000
     33     -20.8962      2.00000
     34     -20.8948      2.00000
     35     -20.8913      2.00000
     36     -20.8862      2.00000
     37     -20.8861      2.00000
     38     -20.8847      2.00000
     39     -20.8844      2.00000
     40     -20.8819      2.00000
     41     -20.8706      2.00000
     42     -20.8592      2.00000
     43     -20.8481      2.00000
     44     -20.8388      2.00000
     45     -20.8293      2.00000
     46     -20.8247      2.00000
     47     -20.8159      2.00000
     48     -20.8144      2.00000
     49     -12.0864      2.00000
     50     -12.0807      2.00000
     51     -12.0807      2.00000
     52     -12.0794      2.00000
     53     -12.0762      2.00000
     54     -12.0746      2.00000
     55     -12.0707      2.00000
     56     -12.0657      2.00000
     57     -12.0599      2.00000
     58     -12.0533      2.00000
     59     -12.0466      2.00000
     60     -12.0408      2.00000
     61     -12.0389      2.00000
     62     -12.0378      2.00000
     63     -12.0371      2.00000
     64     -12.0357      2.00000
     65     -12.0340      2.00000
     66     -12.0326      2.00000
     67     -12.0314      2.00000
     68     -12.0310      2.00000
     69     -12.0297      2.00000
     70     -12.0292      2.00000
     71     -12.0288      2.00000
     72     -12.0286      2.00000
     73     -12.0268      2.00000
     74     -12.0260      2.00000
     75     -12.0249      2.00000
     76     -12.0247      2.00000
     77     -12.0243      2.00000
     78     -12.0236      2.00000
     79     -12.0223      2.00000
     80     -12.0216      2.00000
     81     -12.0198      2.00000
     82     -12.0191      2.00000
     83     -12.0181      2.00000
     84     -12.0180      2.00000
     85     -12.0165      2.00000
     86     -12.0165      2.00000
     87     -12.0144      2.00000
     88     -12.0137      2.00000
     89     -12.0089      2.00000
     90     -12.0089      2.00000
     91     -12.0065      2.00000
     92     -12.0063      2.00000
     93     -11.9992      2.00000
     94     -11.9990      2.00000
     95     -11.9982      2.00000
     96     -11.9981      2.00000
     97      -8.1779      2.00000
     98      -8.1777      2.00000
     99      -8.1664      2.00000
    100      -8.1656      2.00000
    101      -8.1561      2.00000
    102      -8.1558      2.00000
    103      -8.1407      2.00000
    104      -8.1369      2.00000
    105      -8.1246      2.00000
    106      -8.1244      2.00000
    107      -8.1109      2.00000
    108      -8.1030      2.00000
    109      -8.1030      2.00000
    110      -8.0964      2.00000
    111      -8.0959      2.00000
    112      -8.0953      2.00000
    113      -8.0922      2.00000
    114      -8.0920      2.00000
    115      -8.0838      2.00000
    116      -8.0836      2.00000
    117      -8.0818      2.00000
    118      -8.0799      2.00000
    119      -8.0795      2.00000
    120      -8.0699      2.00000
    121      -8.0682      2.00000
    122      -8.0676      2.00000
    123      -8.0645      2.00000
    124      -8.0639      2.00000
    125      -8.0570      2.00000
    126      -8.0560      2.00000
    127      -8.0543      2.00000
    128      -8.0461      2.00000
    129      -8.0458      2.00000
    130      -8.0453      2.00000
    131      -8.0449      2.00000
    132      -8.0424      2.00000
    133      -8.0420      2.00000
    134      -8.0367      2.00000
    135      -8.0269      2.00000
    136      -8.0222      2.00000
    137      -8.0097      2.00000
    138      -7.9875      2.00000
    139      -7.9626      2.00000
    140      -7.9379      2.00000
    141      -7.9141      2.00000
    142      -7.8962      2.00000
    143      -7.8777      2.00000
    144      -7.8703      2.00000
    145      -7.6934      2.00000
    146      -7.6924      2.00000
    147      -7.6396      2.00000
    148      -7.6360      2.00000
    149      -7.5666      2.00000
    150      -7.5601      2.00000
    151      -7.5561      2.00000
    152      -7.5254      2.00000
    153      -7.4917      2.00000
    154      -7.4712      2.00000
    155      -7.4632      2.00000
    156      -7.4533      2.00000
    157      -7.4274      2.00000
    158      -7.4194      2.00000
    159      -7.4181      2.00000
    160      -7.4135      2.00000
    161      -7.4110      2.00000
    162      -7.4108      2.00000
    163      -7.4093      2.00000
    164      -7.4043      2.00000
    165      -7.3942      2.00000
    166      -7.3798      2.00000
    167      -7.3658      2.00000
    168      -7.3619      2.00000
    169      -7.3539      2.00000
    170      -7.3362      2.00000
    171      -7.3076      2.00000
    172      -7.2742      2.00000
    173      -7.2529      2.00000
    174      -7.2387      2.00000
    175      -7.2352      2.00000
    176      -7.1931      2.00000
    177      -7.1475      2.00000
    178      -7.1395      2.00000
    179      -7.1367      2.00000
    180      -7.1232      2.00000
    181      -7.1192      2.00000
    182      -7.1077      2.00000
    183      -7.0968      2.00000
    184      -7.0697      2.00000
    185      -7.0441      2.00000
    186      -7.0342      2.00000
    187      -7.0049      2.00000
    188      -7.0049      2.00000
    189      -6.9805      2.00000
    190      -6.9556      2.00000
    191      -6.9149      2.00000
    192      -6.8750      2.00000
    193      -6.8716      2.00000
    194      -6.8634      2.00000
    195      -6.8569      2.00000
    196      -6.7999      2.00000
    197      -6.7737      2.00000
    198      -6.7686      2.00000
    199      -6.7559      2.00000
    200      -6.7422      2.00000
    201      -6.6932      2.00000
    202      -6.6728      2.00000
    203      -6.6658      2.00000
    204      -6.6498      2.00000
    205      -6.6389      2.00000
    206      -6.5901      2.00000
    207      -6.5840      2.00000
    208      -6.5718      2.00000
    209      -6.5551      2.00000
    210      -6.5453      2.00000
    211      -6.5078      2.00000
    212      -6.4979      2.00000
    213      -6.4893      2.00000
    214      -6.4746      2.00000
    215      -6.4701      2.00000
    216      -6.4385      2.00000
    217      -6.4273      2.00000
    218      -6.4191      2.00000
    219      -6.4143      2.00000
    220      -6.4112      2.00000
    221      -6.3888      2.00000
    222      -6.3713      2.00000
    223      -6.3696      2.00000
    224      -6.3693      2.00000
    225      -6.3652      2.00000
    226      -6.3540      2.00000
    227      -6.3537      2.00000
    228      -6.3416      2.00000
    229      -6.3318      2.00000
    230      -6.3245      2.00000
    231      -6.3229      2.00000
    232      -6.3214      2.00000
    233      -6.3178      2.00000
    234      -6.3128      2.00000
    235      -6.3072      2.00000
    236      -6.3026      2.00000
    237      -6.2995      2.00000
    238      -6.2988      2.00000
    239      -6.2899      2.00000
    240      -6.2817      2.00000
    241       0.8622      0.00000
    242       0.8623      0.00000
    243       0.9034      0.00000
    244       0.9036      0.00000
    245       0.9632      0.00000
    246       0.9634      0.00000
    247       1.0288      0.00000
    248       1.0462      0.00000
    249       1.0474      0.00000
    250       1.0510      0.00000
    251       1.0656      0.00000
    252       1.0835      0.00000
    253       1.0836      0.00000
    254       1.0870      0.00000
    255       1.0938      0.00000
    256       1.0943      0.00000
    257       1.1020      0.00000
    258       1.1036      0.00000
    259       1.1077      0.00000
    260       1.1150      0.00000
    261       1.1157      0.00000
    262       1.1159      0.00000
    263       1.1303      0.00000
    264       1.1467      0.00000
    265       1.1570      0.00000
    266       1.1618      0.00000
    267       1.1840      0.00000
    268       1.2229      0.00000
    269       1.2616      0.00000
    270       1.2774      0.00000
    271       1.2801      0.00000
    272       1.3173      0.00000
    273       1.3703      0.00000
    274       1.3908      0.00000
    275       1.4127      0.00000
    276       1.4278      0.00000
    277       1.4697      0.00000
    278       1.4958      0.00000
    279       1.5087      0.00000
    280       1.5269      0.00000
    281       1.5324      0.00000
    282       1.5410      0.00000
    283       1.5650      0.00000
    284       1.6020      0.00000
    285       1.6050      0.00000
    286       1.6570      0.00000
    287       1.7169      0.00000
    288       1.7529      0.00000
    289       1.7929      0.00000
    290       1.8215      0.00000
    291       1.8354      0.00000
    292       1.8658      0.00000
    293       1.8741      0.00000
    294       1.9112      0.00000
    295       1.9270      0.00000
    296       1.9416      0.00000
    297       1.9645      0.00000
    298       1.9952      0.00000
    299       2.0062      0.00000
    300       2.0665      0.00000
    301       2.0728      0.00000
    302       2.0764      0.00000
    303       2.0827      0.00000
    304       2.0832      0.00000
    305       2.1299      0.00000
    306       2.1716      0.00000
    307       2.1881      0.00000
    308       2.1927      0.00000
    309       2.2304      0.00000
    310       2.2432      0.00000
    311       2.2842      0.00000
    312       2.2929      0.00000
    313       2.3231      0.00000
    314       2.3385      0.00000
    315       2.3655      0.00000
    316       2.3809      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0681      2.00000
      2     -21.0601      2.00000
      3     -21.0558      2.00000
      4     -21.0455      2.00000
      5     -21.0340      2.00000
      6     -21.0211      2.00000
      7     -21.0066      2.00000
      8     -20.9914      2.00000
      9     -20.9890      2.00000
     10     -20.9819      2.00000
     11     -20.9788      2.00000
     12     -20.9760      2.00000
     13     -20.9705      2.00000
     14     -20.9628      2.00000
     15     -20.9596      2.00000
     16     -20.9523      2.00000
     17     -20.9463      2.00000
     18     -20.9408      2.00000
     19     -20.9338      2.00000
     20     -20.9312      2.00000
     21     -20.9295      2.00000
     22     -20.9243      2.00000
     23     -20.9229      2.00000
     24     -20.9216      2.00000
     25     -20.9186      2.00000
     26     -20.9156      2.00000
     27     -20.9127      2.00000
     28     -20.9102      2.00000
     29     -20.9078      2.00000
     30     -20.9038      2.00000
     31     -20.9027      2.00000
     32     -20.9011      2.00000
     33     -20.8967      2.00000
     34     -20.8925      2.00000
     35     -20.8858      2.00000
     36     -20.8839      2.00000
     37     -20.8765      2.00000
     38     -20.8741      2.00000
     39     -20.8713      2.00000
     40     -20.8649      2.00000
     41     -20.8634      2.00000
     42     -20.8613      2.00000
     43     -20.8508      2.00000
     44     -20.8417      2.00000
     45     -20.8324      2.00000
     46     -20.8278      2.00000
     47     -20.8192      2.00000
     48     -20.8177      2.00000
     49     -12.0861      2.00000
     50     -12.0806      2.00000
     51     -12.0805      2.00000
     52     -12.0786      2.00000
     53     -12.0753      2.00000
     54     -12.0734      2.00000
     55     -12.0695      2.00000
     56     -12.0648      2.00000
     57     -12.0595      2.00000
     58     -12.0569      2.00000
     59     -12.0544      2.00000
     60     -12.0521      2.00000
     61     -12.0505      2.00000
     62     -12.0491      2.00000
     63     -12.0474      2.00000
     64     -12.0452      2.00000
     65     -12.0442      2.00000
     66     -12.0422      2.00000
     67     -12.0396      2.00000
     68     -12.0390      2.00000
     69     -12.0359      2.00000
     70     -12.0349      2.00000
     71     -12.0315      2.00000
     72     -12.0307      2.00000
     73     -12.0275      2.00000
     74     -12.0261      2.00000
     75     -12.0248      2.00000
     76     -12.0224      2.00000
     77     -12.0204      2.00000
     78     -12.0195      2.00000
     79     -12.0183      2.00000
     80     -12.0162      2.00000
     81     -12.0142      2.00000
     82     -12.0129      2.00000
     83     -12.0121      2.00000
     84     -12.0107      2.00000
     85     -12.0080      2.00000
     86     -12.0071      2.00000
     87     -12.0048      2.00000
     88     -12.0045      2.00000
     89     -12.0045      2.00000
     90     -12.0031      2.00000
     91     -12.0028      2.00000
     92     -12.0006      2.00000
     93     -11.9981      2.00000
     94     -11.9979      2.00000
     95     -11.9919      2.00000
     96     -11.9905      2.00000
     97      -8.2112      2.00000
     98      -8.1976      2.00000
     99      -8.1844      2.00000
    100      -8.1630      2.00000
    101      -8.1446      2.00000
    102      -8.1423      2.00000
    103      -8.1347      2.00000
    104      -8.1299      2.00000
    105      -8.1261      2.00000
    106      -8.1238      2.00000
    107      -8.1236      2.00000
    108      -8.1204      2.00000
    109      -8.1157      2.00000
    110      -8.1124      2.00000
    111      -8.1067      2.00000
    112      -8.1044      2.00000
    113      -8.0954      2.00000
    114      -8.0931      2.00000
    115      -8.0893      2.00000
    116      -8.0815      2.00000
    117      -8.0729      2.00000
    118      -8.0723      2.00000
    119      -8.0668      2.00000
    120      -8.0612      2.00000
    121      -8.0590      2.00000
    122      -8.0575      2.00000
    123      -8.0524      2.00000
    124      -8.0508      2.00000
    125      -8.0448      2.00000
    126      -8.0431      2.00000
    127      -8.0398      2.00000
    128      -8.0359      2.00000
    129      -8.0348      2.00000
    130      -8.0330      2.00000
    131      -8.0269      2.00000
    132      -8.0229      2.00000
    133      -8.0180      2.00000
    134      -8.0104      2.00000
    135      -8.0092      2.00000
    136      -8.0018      2.00000
    137      -7.9953      2.00000
    138      -7.9838      2.00000
    139      -7.9678      2.00000
    140      -7.9457      2.00000
    141      -7.9236      2.00000
    142      -7.9067      2.00000
    143      -7.8888      2.00000
    144      -7.8817      2.00000
    145      -7.7613      2.00000
    146      -7.6998      2.00000
    147      -7.6407      2.00000
    148      -7.6270      2.00000
    149      -7.6201      2.00000
    150      -7.6124      2.00000
    151      -7.6041      2.00000
    152      -7.5881      2.00000
    153      -7.5619      2.00000
    154      -7.5545      2.00000
    155      -7.5344      2.00000
    156      -7.5290      2.00000
    157      -7.5223      2.00000
    158      -7.5081      2.00000
    159      -7.5062      2.00000
    160      -7.4886      2.00000
    161      -7.4798      2.00000
    162      -7.4458      2.00000
    163      -7.4155      2.00000
    164      -7.3983      2.00000
    165      -7.3898      2.00000
    166      -7.3445      2.00000
    167      -7.3057      2.00000
    168      -7.2888      2.00000
    169      -7.2809      2.00000
    170      -7.2354      2.00000
    171      -7.1970      2.00000
    172      -7.1914      2.00000
    173      -7.1731      2.00000
    174      -7.1627      2.00000
    175      -7.1503      2.00000
    176      -7.1433      2.00000
    177      -7.1301      2.00000
    178      -7.1247      2.00000
    179      -7.1063      2.00000
    180      -7.1000      2.00000
    181      -7.0793      2.00000
    182      -7.0703      2.00000
    183      -7.0642      2.00000
    184      -7.0481      2.00000
    185      -7.0322      2.00000
    186      -7.0128      2.00000
    187      -6.9864      2.00000
    188      -6.9651      2.00000
    189      -6.9594      2.00000
    190      -6.9395      2.00000
    191      -6.9123      2.00000
    192      -6.8919      2.00000
    193      -6.8766      2.00000
    194      -6.8515      2.00000
    195      -6.8427      2.00000
    196      -6.8174      2.00000
    197      -6.7812      2.00000
    198      -6.7653      2.00000
    199      -6.7372      2.00000
    200      -6.7188      2.00000
    201      -6.6863      2.00000
    202      -6.6745      2.00000
    203      -6.6666      2.00000
    204      -6.6379      2.00000
    205      -6.6345      2.00000
    206      -6.5964      2.00000
    207      -6.5870      2.00000
    208      -6.5755      2.00000
    209      -6.5570      2.00000
    210      -6.5474      2.00000
    211      -6.5237      2.00000
    212      -6.5052      2.00000
    213      -6.4929      2.00000
    214      -6.4919      2.00000
    215      -6.4725      2.00000
    216      -6.4687      2.00000
    217      -6.4467      2.00000
    218      -6.4301      2.00000
    219      -6.4276      2.00000
    220      -6.4262      2.00000
    221      -6.4175      2.00000
    222      -6.4055      2.00000
    223      -6.3982      2.00000
    224      -6.3896      2.00000
    225      -6.3800      2.00000
    226      -6.3716      2.00000
    227      -6.3653      2.00000
    228      -6.3546      2.00000
    229      -6.3338      2.00000
    230      -6.3255      2.00000
    231      -6.3215      2.00000
    232      -6.3182      2.00000
    233      -6.3129      2.00000
    234      -6.3082      2.00000
    235      -6.3037      2.00000
    236      -6.3015      2.00000
    237      -6.2993      2.00000
    238      -6.2986      2.00000
    239      -6.2945      2.00000
    240      -6.2928      2.00000
    241       0.7813      0.00000
    242       0.8239      0.00000
    243       0.8604      0.00000
    244       0.8766      0.00000
    245       0.8861      0.00000
    246       0.8950      0.00000
    247       0.9253      0.00000
    248       0.9602      0.00000
    249       0.9640      0.00000
    250       0.9762      0.00000
    251       0.9998      0.00000
    252       1.0039      0.00000
    253       1.0411      0.00000
    254       1.0546      0.00000
    255       1.0604      0.00000
    256       1.0727      0.00000
    257       1.0785      0.00000
    258       1.0831      0.00000
    259       1.0898      0.00000
    260       1.1147      0.00000
    261       1.1466      0.00000
    262       1.1608      0.00000
    263       1.2009      0.00000
    264       1.2146      0.00000
    265       1.2507      0.00000
    266       1.2599      0.00000
    267       1.3039      0.00000
    268       1.3342      0.00000
    269       1.3401      0.00000
    270       1.3633      0.00000
    271       1.3715      0.00000
    272       1.3980      0.00000
    273       1.4308      0.00000
    274       1.4671      0.00000
    275       1.4762      0.00000
    276       1.4958      0.00000
    277       1.5060      0.00000
    278       1.5274      0.00000
    279       1.5417      0.00000
    280       1.5635      0.00000
    281       1.5810      0.00000
    282       1.5920      0.00000
    283       1.6183      0.00000
    284       1.6323      0.00000
    285       1.6401      0.00000
    286       1.6677      0.00000
    287       1.6916      0.00000
    288       1.6941      0.00000
    289       1.7337      0.00000
    290       1.7498      0.00000
    291       1.7891      0.00000
    292       1.8127      0.00000
    293       1.8505      0.00000
    294       1.8919      0.00000
    295       1.9206      0.00000
    296       1.9457      0.00000
    297       1.9971      0.00000
    298       2.0066      0.00000
    299       2.0583      0.00000
    300       2.0834      0.00000
    301       2.0864      0.00000
    302       2.0999      0.00000
    303       2.1183      0.00000
    304       2.1383      0.00000
    305       2.1704      0.00000
    306       2.1846      0.00000
    307       2.2000      0.00000
    308       2.2154      0.00000
    309       2.2314      0.00000
    310       2.2364      0.00000
    311       2.2766      0.00000
    312       2.2989      0.00000
    313       2.3166      0.00000
    314       2.3438      0.00000
    315       2.3557      0.00000
    316       2.3651      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0494      2.00000
      2     -21.0417      2.00000
      3     -21.0378      2.00000
      4     -21.0280      2.00000
      5     -21.0216      2.00000
      6     -21.0174      2.00000
      7     -21.0140      2.00000
      8     -21.0108      2.00000
      9     -21.0051      2.00000
     10     -21.0017      2.00000
     11     -20.9928      2.00000
     12     -20.9905      2.00000
     13     -20.9814      2.00000
     14     -20.9767      2.00000
     15     -20.9692      2.00000
     16     -20.9622      2.00000
     17     -20.9567      2.00000
     18     -20.9486      2.00000
     19     -20.9435      2.00000
     20     -20.9373      2.00000
     21     -20.9304      2.00000
     22     -20.9259      2.00000
     23     -20.9231      2.00000
     24     -20.9167      2.00000
     25     -20.9145      2.00000
     26     -20.9134      2.00000
     27     -20.9119      2.00000
     28     -20.9095      2.00000
     29     -20.9079      2.00000
     30     -20.9016      2.00000
     31     -20.8991      2.00000
     32     -20.8939      2.00000
     33     -20.8885      2.00000
     34     -20.8841      2.00000
     35     -20.8792      2.00000
     36     -20.8734      2.00000
     37     -20.8697      2.00000
     38     -20.8648      2.00000
     39     -20.8597      2.00000
     40     -20.8561      2.00000
     41     -20.8531      2.00000
     42     -20.8501      2.00000
     43     -20.8446      2.00000
     44     -20.8433      2.00000
     45     -20.8414      2.00000
     46     -20.8373      2.00000
     47     -20.8289      2.00000
     48     -20.8275      2.00000
     49     -12.0830      2.00000
     50     -12.0778      2.00000
     51     -12.0776      2.00000
     52     -12.0749      2.00000
     53     -12.0734      2.00000
     54     -12.0719      2.00000
     55     -12.0701      2.00000
     56     -12.0682      2.00000
     57     -12.0672      2.00000
     58     -12.0658      2.00000
     59     -12.0645      2.00000
     60     -12.0621      2.00000
     61     -12.0614      2.00000
     62     -12.0590      2.00000
     63     -12.0570      2.00000
     64     -12.0552      2.00000
     65     -12.0520      2.00000
     66     -12.0505      2.00000
     67     -12.0469      2.00000
     68     -12.0446      2.00000
     69     -12.0410      2.00000
     70     -12.0386      2.00000
     71     -12.0342      2.00000
     72     -12.0329      2.00000
     73     -12.0280      2.00000
     74     -12.0266      2.00000
     75     -12.0237      2.00000
     76     -12.0202      2.00000
     77     -12.0184      2.00000
     78     -12.0173      2.00000
     79     -12.0148      2.00000
     80     -12.0127      2.00000
     81     -12.0109      2.00000
     82     -12.0102      2.00000
     83     -12.0087      2.00000
     84     -12.0068      2.00000
     85     -12.0046      2.00000
     86     -12.0025      2.00000
     87     -12.0013      2.00000
     88     -11.9991      2.00000
     89     -11.9967      2.00000
     90     -11.9963      2.00000
     91     -11.9921      2.00000
     92     -11.9911      2.00000
     93     -11.9870      2.00000
     94     -11.9852      2.00000
     95     -11.9850      2.00000
     96     -11.9847      2.00000
     97      -8.2147      2.00000
     98      -8.2003      2.00000
     99      -8.1892      2.00000
    100      -8.1859      2.00000
    101      -8.1746      2.00000
    102      -8.1632      2.00000
    103      -8.1601      2.00000
    104      -8.1418      2.00000
    105      -8.1388      2.00000
    106      -8.1282      2.00000
    107      -8.1270      2.00000
    108      -8.1234      2.00000
    109      -8.1221      2.00000
    110      -8.1200      2.00000
    111      -8.1160      2.00000
    112      -8.1109      2.00000
    113      -8.1009      2.00000
    114      -8.0950      2.00000
    115      -8.0816      2.00000
    116      -8.0741      2.00000
    117      -8.0607      2.00000
    118      -8.0516      2.00000
    119      -8.0485      2.00000
    120      -8.0425      2.00000
    121      -8.0387      2.00000
    122      -8.0355      2.00000
    123      -8.0305      2.00000
    124      -8.0271      2.00000
    125      -8.0232      2.00000
    126      -8.0157      2.00000
    127      -8.0137      2.00000
    128      -8.0089      2.00000
    129      -8.0033      2.00000
    130      -7.9961      2.00000
    131      -7.9931      2.00000
    132      -7.9888      2.00000
    133      -7.9838      2.00000
    134      -7.9813      2.00000
    135      -7.9779      2.00000
    136      -7.9740      2.00000
    137      -7.9670      2.00000
    138      -7.9642      2.00000
    139      -7.9604      2.00000
    140      -7.9565      2.00000
    141      -7.9464      2.00000
    142      -7.9353      2.00000
    143      -7.9198      2.00000
    144      -7.9138      2.00000
    145      -7.7968      2.00000
    146      -7.7961      2.00000
    147      -7.7782      2.00000
    148      -7.7573      2.00000
    149      -7.7308      2.00000
    150      -7.7237      2.00000
    151      -7.6860      2.00000
    152      -7.6481      2.00000
    153      -7.6407      2.00000
    154      -7.5913      2.00000
    155      -7.5495      2.00000
    156      -7.5372      2.00000
    157      -7.5204      2.00000
    158      -7.4895      2.00000
    159      -7.4843      2.00000
    160      -7.4760      2.00000
    161      -7.4549      2.00000
    162      -7.4455      2.00000
    163      -7.4344      2.00000
    164      -7.4137      2.00000
    165      -7.4096      2.00000
    166      -7.3601      2.00000
    167      -7.3358      2.00000
    168      -7.3180      2.00000
    169      -7.3072      2.00000
    170      -7.2588      2.00000
    171      -7.1997      2.00000
    172      -7.1924      2.00000
    173      -7.1518      2.00000
    174      -7.1363      2.00000
    175      -7.1148      2.00000
    176      -7.0991      2.00000
    177      -7.0772      2.00000
    178      -7.0688      2.00000
    179      -7.0568      2.00000
    180      -7.0267      2.00000
    181      -6.9958      2.00000
    182      -6.9882      2.00000
    183      -6.9685      2.00000
    184      -6.9538      2.00000
    185      -6.9480      2.00000
    186      -6.9243      2.00000
    187      -6.9042      2.00000
    188      -6.8893      2.00000
    189      -6.8799      2.00000
    190      -6.8747      2.00000
    191      -6.8514      2.00000
    192      -6.8373      2.00000
    193      -6.8262      2.00000
    194      -6.8172      2.00000
    195      -6.7987      2.00000
    196      -6.7736      2.00000
    197      -6.7696      2.00000
    198      -6.7461      2.00000
    199      -6.7308      2.00000
    200      -6.7245      2.00000
    201      -6.7164      2.00000
    202      -6.6928      2.00000
    203      -6.6744      2.00000
    204      -6.6705      2.00000
    205      -6.6556      2.00000
    206      -6.6359      2.00000
    207      -6.6325      2.00000
    208      -6.6114      2.00000
    209      -6.5889      2.00000
    210      -6.5736      2.00000
    211      -6.5631      2.00000
    212      -6.5491      2.00000
    213      -6.5405      2.00000
    214      -6.5267      2.00000
    215      -6.5114      2.00000
    216      -6.5002      2.00000
    217      -6.4936      2.00000
    218      -6.4876      2.00000
    219      -6.4608      2.00000
    220      -6.4347      2.00000
    221      -6.4272      2.00000
    222      -6.4189      2.00000
    223      -6.4023      2.00000
    224      -6.3906      2.00000
    225      -6.3790      2.00000
    226      -6.3725      2.00000
    227      -6.3691      2.00000
    228      -6.3650      2.00000
    229      -6.3502      2.00000
    230      -6.3333      2.00000
    231      -6.3324      2.00000
    232      -6.3290      2.00000
    233      -6.3214      2.00000
    234      -6.3174      2.00000
    235      -6.3082      2.00000
    236      -6.3073      2.00000
    237      -6.3052      2.00000
    238      -6.2992      2.00000
    239      -6.2951      2.00000
    240      -6.2918      2.00000
    241       0.7371      0.00000
    242       0.7383      0.00000
    243       0.7565      0.00000
    244       0.7784      0.00000
    245       0.7806      0.00000
    246       0.8141      0.00000
    247       0.8439      0.00000
    248       0.8565      0.00000
    249       0.9064      0.00000
    250       0.9358      0.00000
    251       0.9627      0.00000
    252       1.0235      0.00000
    253       1.0457      0.00000
    254       1.0575      0.00000
    255       1.0862      0.00000
    256       1.0919      0.00000
    257       1.0961      0.00000
    258       1.1221      0.00000
    259       1.1451      0.00000
    260       1.1459      0.00000
    261       1.1587      0.00000
    262       1.1804      0.00000
    263       1.1909      0.00000
    264       1.2243      0.00000
    265       1.2397      0.00000
    266       1.2987      0.00000
    267       1.3181      0.00000
    268       1.3225      0.00000
    269       1.3712      0.00000
    270       1.4296      0.00000
    271       1.4352      0.00000
    272       1.4529      0.00000
    273       1.4646      0.00000
    274       1.4916      0.00000
    275       1.5270      0.00000
    276       1.5399      0.00000
    277       1.5713      0.00000
    278       1.5872      0.00000
    279       1.6215      0.00000
    280       1.6255      0.00000
    281       1.6458      0.00000
    282       1.6809      0.00000
    283       1.7039      0.00000
    284       1.7105      0.00000
    285       1.7390      0.00000
    286       1.7531      0.00000
    287       1.7714      0.00000
    288       1.7934      0.00000
    289       1.8048      0.00000
    290       1.8410      0.00000
    291       1.8522      0.00000
    292       1.8641      0.00000
    293       1.8896      0.00000
    294       1.8980      0.00000
    295       1.9287      0.00000
    296       1.9485      0.00000
    297       1.9598      0.00000
    298       1.9799      0.00000
    299       1.9853      0.00000
    300       2.0144      0.00000
    301       2.0384      0.00000
    302       2.0669      0.00000
    303       2.0836      0.00000
    304       2.1322      0.00000
    305       2.1406      0.00000
    306       2.1491      0.00000
    307       2.1953      0.00000
    308       2.2126      0.00000
    309       2.2351      0.00000
    310       2.2459      0.00000
    311       2.2721      0.00000
    312       2.2856      0.00000
    313       2.3070      0.00000
    314       2.3197      0.00000
    315       2.3410      0.00000
    316       2.3690      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0331      2.00000
      2     -21.0255      2.00000
      3     -21.0220      2.00000
      4     -21.0131      2.00000
      5     -21.0030      2.00000
      6     -20.9919      2.00000
      7     -20.9792      2.00000
      8     -20.9660      2.00000
      9     -20.9525      2.00000
     10     -20.9393      2.00000
     11     -20.9326      2.00000
     12     -20.9326      2.00000
     13     -20.9271      2.00000
     14     -20.9259      2.00000
     15     -20.9258      2.00000
     16     -20.9239      2.00000
     17     -20.9237      2.00000
     18     -20.9186      2.00000
     19     -20.9181      2.00000
     20     -20.9149      2.00000
     21     -20.9121      2.00000
     22     -20.9109      2.00000
     23     -20.9056      2.00000
     24     -20.9054      2.00000
     25     -20.9025      2.00000
     26     -20.8983      2.00000
     27     -20.8967      2.00000
     28     -20.8938      2.00000
     29     -20.8908      2.00000
     30     -20.8896      2.00000
     31     -20.8854      2.00000
     32     -20.8831      2.00000
     33     -20.8820      2.00000
     34     -20.8813      2.00000
     35     -20.8783      2.00000
     36     -20.8740      2.00000
     37     -20.8737      2.00000
     38     -20.8726      2.00000
     39     -20.8722      2.00000
     40     -20.8717      2.00000
     41     -20.8635      2.00000
     42     -20.8547      2.00000
     43     -20.8461      2.00000
     44     -20.8392      2.00000
     45     -20.8315      2.00000
     46     -20.8285      2.00000
     47     -20.8210      2.00000
     48     -20.8200      2.00000
     49     -12.3309      2.00000
     50     -12.3261      2.00000
     51     -12.3259      2.00000
     52     -12.3259      2.00000
     53     -12.3217      2.00000
     54     -12.3217      2.00000
     55     -12.3212      2.00000
     56     -12.3185      2.00000
     57     -12.3155      2.00000
     58     -12.3134      2.00000
     59     -12.3115      2.00000
     60     -12.3107      2.00000
     61     -12.3087      2.00000
     62     -12.3073      2.00000
     63     -12.3059      2.00000
     64     -12.3057      2.00000
     65     -12.3045      2.00000
     66     -12.3040      2.00000
     67     -12.3020      2.00000
     68     -12.3019      2.00000
     69     -12.3003      2.00000
     70     -12.2997      2.00000
     71     -12.2957      2.00000
     72     -12.2953      2.00000
     73     -12.2909      2.00000
     74     -12.2906      2.00000
     75     -12.2867      2.00000
     76     -12.2860      2.00000
     77     -12.2834      2.00000
     78     -12.2831      2.00000
     79     -12.2820      2.00000
     80     -12.2810      2.00000
     81     -12.2791      2.00000
     82     -12.2784      2.00000
     83     -12.2771      2.00000
     84     -12.2769      2.00000
     85     -12.2746      2.00000
     86     -12.2745      2.00000
     87     -12.2742      2.00000
     88     -12.2742      2.00000
     89     -12.2730      2.00000
     90     -12.2727      2.00000
     91     -12.2716      2.00000
     92     -12.2716      2.00000
     93     -12.2654      2.00000
     94     -12.2653      2.00000
     95     -12.2647      2.00000
     96     -12.2646      2.00000
     97      -7.7484      2.00000
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     99      -7.7381      2.00000
    100      -7.7379      2.00000
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    211      -6.5448      2.00000
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    214      -6.5162      2.00000
    215      -6.4964      2.00000
    216      -6.4913      2.00000
    217      -6.4852      2.00000
    218      -6.4811      2.00000
    219      -6.4704      2.00000
    220      -6.4526      2.00000
    221      -6.4505      2.00000
    222      -6.4477      2.00000
    223      -6.4436      2.00000
    224      -6.4365      2.00000
    225      -6.4235      2.00000
    226      -6.4174      2.00000
    227      -6.4173      2.00000
    228      -6.4126      2.00000
    229      -6.4093      2.00000
    230      -6.4040      2.00000
    231      -6.4032      2.00000
    232      -6.4032      2.00000
    233      -6.3975      2.00000
    234      -6.3935      2.00000
    235      -6.3913      2.00000
    236      -6.3873      2.00000
    237      -6.3832      2.00000
    238      -6.3823      2.00000
    239      -6.3764      2.00000
    240      -6.3747      2.00000
    241       0.7162      0.00000
    242       0.7163      0.00000
    243       0.7340      0.00000
    244       0.7345      0.00000
    245       0.7568      0.00000
    246       0.7578      0.00000
    247       0.7950      0.00000
    248       0.7957      0.00000
    249       0.8396      0.00000
    250       0.8416      0.00000
    251       0.8565      0.00000
    252       0.8566      0.00000
    253       0.8652      0.00000
    254       0.8656      0.00000
    255       0.8707      0.00000
    256       0.8709      0.00000
    257       0.8822      0.00000
    258       0.8833      0.00000
    259       0.8846      0.00000
    260       0.8895      0.00000
    261       0.8969      0.00000
    262       0.8994      0.00000
    263       0.8999      0.00000
    264       0.9035      0.00000
    265       0.9062      0.00000
    266       0.9097      0.00000
    267       0.9098      0.00000
    268       0.9136      0.00000
    269       0.9154      0.00000
    270       0.9179      0.00000
    271       0.9187      0.00000
    272       0.9244      0.00000
    273       0.9273      0.00000
    274       0.9397      0.00000
    275       0.9401      0.00000
    276       0.9554      0.00000
    277       0.9961      0.00000
    278       1.0457      0.00000
    279       1.1213      0.00000
    280       1.2190      0.00000
    281       1.2916      0.00000
    282       1.3056      0.00000
    283       1.3539      0.00000
    284       1.3671      0.00000
    285       1.3729      0.00000
    286       1.3777      0.00000
    287       1.3788      0.00000
    288       1.3973      0.00000
    289       1.4150      0.00000
    290       1.4384      0.00000
    291       1.4416      0.00000
    292       1.4443      0.00000
    293       1.4689      0.00000
    294       1.4769      0.00000
    295       1.4936      0.00000
    296       1.5048      0.00000
    297       1.5119      0.00000
    298       1.5436      0.00000
    299       1.5600      0.00000
    300       1.5847      0.00000
    301       1.5921      0.00000
    302       1.6334      0.00000
    303       1.6394      0.00000
    304       1.6549      0.00000
    305       1.6740      0.00000
    306       1.6924      0.00000
    307       1.7380      0.00000
    308       1.7539      0.00000
    309       1.7650      0.00000
    310       1.7843      0.00000
    311       1.7877      0.00000
    312       1.8344      0.00000
    313       1.8543      0.00000
    314       1.8636      0.00000
    315       1.8824      0.00000
    316       1.9210      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0274      2.00000
      2     -21.0199      2.00000
      3     -21.0166      2.00000
      4     -21.0078      2.00000
      5     -20.9979      2.00000
      6     -20.9871      2.00000
      7     -20.9748      2.00000
      8     -20.9620      2.00000
      9     -20.9597      2.00000
     10     -20.9529      2.00000
     11     -20.9505      2.00000
     12     -20.9489      2.00000
     13     -20.9437      2.00000
     14     -20.9376      2.00000
     15     -20.9348      2.00000
     16     -20.9289      2.00000
     17     -20.9238      2.00000
     18     -20.9195      2.00000
     19     -20.9133      2.00000
     20     -20.9109      2.00000
     21     -20.9100      2.00000
     22     -20.9044      2.00000
     23     -20.9043      2.00000
     24     -20.9026      2.00000
     25     -20.9004      2.00000
     26     -20.8976      2.00000
     27     -20.8955      2.00000
     28     -20.8943      2.00000
     29     -20.8916      2.00000
     30     -20.8875      2.00000
     31     -20.8871      2.00000
     32     -20.8858      2.00000
     33     -20.8840      2.00000
     34     -20.8791      2.00000
     35     -20.8751      2.00000
     36     -20.8727      2.00000
     37     -20.8668      2.00000
     38     -20.8654      2.00000
     39     -20.8632      2.00000
     40     -20.8573      2.00000
     41     -20.8561      2.00000
     42     -20.8559      2.00000
     43     -20.8478      2.00000
     44     -20.8411      2.00000
     45     -20.8336      2.00000
     46     -20.8307      2.00000
     47     -20.8232      2.00000
     48     -20.8223      2.00000
     49     -12.3355      2.00000
     50     -12.3302      2.00000
     51     -12.3299      2.00000
     52     -12.3272      2.00000
     53     -12.3253      2.00000
     54     -12.3242      2.00000
     55     -12.3226      2.00000
     56     -12.3203      2.00000
     57     -12.3192      2.00000
     58     -12.3185      2.00000
     59     -12.3164      2.00000
     60     -12.3159      2.00000
     61     -12.3137      2.00000
     62     -12.3119      2.00000
     63     -12.3104      2.00000
     64     -12.3081      2.00000
     65     -12.3066      2.00000
     66     -12.3043      2.00000
     67     -12.3026      2.00000
     68     -12.3012      2.00000
     69     -12.2987      2.00000
     70     -12.2986      2.00000
     71     -12.2962      2.00000
     72     -12.2952      2.00000
     73     -12.2935      2.00000
     74     -12.2922      2.00000
     75     -12.2900      2.00000
     76     -12.2894      2.00000
     77     -12.2866      2.00000
     78     -12.2862      2.00000
     79     -12.2829      2.00000
     80     -12.2826      2.00000
     81     -12.2800      2.00000
     82     -12.2780      2.00000
     83     -12.2773      2.00000
     84     -12.2752      2.00000
     85     -12.2739      2.00000
     86     -12.2724      2.00000
     87     -12.2719      2.00000
     88     -12.2698      2.00000
     89     -12.2656      2.00000
     90     -12.2651      2.00000
     91     -12.2636      2.00000
     92     -12.2622      2.00000
     93     -12.2573      2.00000
     94     -12.2568      2.00000
     95     -12.2541      2.00000
     96     -12.2529      2.00000
     97      -7.7834      2.00000
     98      -7.7704      2.00000
     99      -7.7578      2.00000
    100      -7.7364      2.00000
    101      -7.7352      2.00000
    102      -7.7191      2.00000
    103      -7.7136      2.00000
    104      -7.7043      2.00000
    105      -7.7015      2.00000
    106      -7.6954      2.00000
    107      -7.6919      2.00000
    108      -7.6908      2.00000
    109      -7.6895      2.00000
    110      -7.6883      2.00000
    111      -7.6874      2.00000
    112      -7.6839      2.00000
    113      -7.6823      2.00000
    114      -7.6817      2.00000
    115      -7.6813      2.00000
    116      -7.6790      2.00000
    117      -7.6784      2.00000
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    119      -7.6741      2.00000
    120      -7.6736      2.00000
    121      -7.6701      2.00000
    122      -7.6690      2.00000
    123      -7.6658      2.00000
    124      -7.6625      2.00000
    125      -7.6575      2.00000
    126      -7.6555      2.00000
    127      -7.6496      2.00000
    128      -7.6468      2.00000
    129      -7.6464      2.00000
    130      -7.6400      2.00000
    131      -7.6361      2.00000
    132      -7.6313      2.00000
    133      -7.6258      2.00000
    134      -7.6201      2.00000
    135      -7.6163      2.00000
    136      -7.6137      2.00000
    137      -7.5995      2.00000
    138      -7.5788      2.00000
    139      -7.5600      2.00000
    140      -7.5473      2.00000
    141      -7.5357      2.00000
    142      -7.5212      2.00000
    143      -7.5099      2.00000
    144      -7.4917      2.00000
    145      -7.4853      2.00000
    146      -7.4788      2.00000
    147      -7.4570      2.00000
    148      -7.4442      2.00000
    149      -7.4311      2.00000
    150      -7.4187      2.00000
    151      -7.4143      2.00000
    152      -7.4051      2.00000
    153      -7.3972      2.00000
    154      -7.3933      2.00000
    155      -7.3803      2.00000
    156      -7.3695      2.00000
    157      -7.3625      2.00000
    158      -7.3453      2.00000
    159      -7.3386      2.00000
    160      -7.3299      2.00000
    161      -7.3147      2.00000
    162      -7.2840      2.00000
    163      -7.2564      2.00000
    164      -7.2459      2.00000
    165      -7.2423      2.00000
    166      -7.2006      2.00000
    167      -7.1677      2.00000
    168      -7.1534      2.00000
    169      -7.1491      2.00000
    170      -7.1064      2.00000
    171      -7.0769      2.00000
    172      -7.0720      2.00000
    173      -7.0547      2.00000
    174      -7.0444      2.00000
    175      -7.0415      2.00000
    176      -7.0314      2.00000
    177      -7.0254      2.00000
    178      -7.0152      2.00000
    179      -7.0066      2.00000
    180      -6.9937      2.00000
    181      -6.9795      2.00000
    182      -6.9747      2.00000
    183      -6.9651      2.00000
    184      -6.9584      2.00000
    185      -6.9403      2.00000
    186      -6.9256      2.00000
    187      -6.9044      2.00000
    188      -6.8913      2.00000
    189      -6.8797      2.00000
    190      -6.8683      2.00000
    191      -6.8462      2.00000
    192      -6.8315      2.00000
    193      -6.8192      2.00000
    194      -6.7972      2.00000
    195      -6.7875      2.00000
    196      -6.7742      2.00000
    197      -6.7447      2.00000
    198      -6.7337      2.00000
    199      -6.7033      2.00000
    200      -6.6998      2.00000
    201      -6.6767      2.00000
    202      -6.6650      2.00000
    203      -6.6586      2.00000
    204      -6.6385      2.00000
    205      -6.6229      2.00000
    206      -6.6064      2.00000
    207      -6.5991      2.00000
    208      -6.5920      2.00000
    209      -6.5764      2.00000
    210      -6.5540      2.00000
    211      -6.5507      2.00000
    212      -6.5387      2.00000
    213      -6.5310      2.00000
    214      -6.5274      2.00000
    215      -6.5069      2.00000
    216      -6.4943      2.00000
    217      -6.4900      2.00000
    218      -6.4884      2.00000
    219      -6.4800      2.00000
    220      -6.4730      2.00000
    221      -6.4597      2.00000
    222      -6.4547      2.00000
    223      -6.4518      2.00000
    224      -6.4462      2.00000
    225      -6.4420      2.00000
    226      -6.4356      2.00000
    227      -6.4304      2.00000
    228      -6.4245      2.00000
    229      -6.4237      2.00000
    230      -6.4175      2.00000
    231      -6.4116      2.00000
    232      -6.4100      2.00000
    233      -6.4069      2.00000
    234      -6.3985      2.00000
    235      -6.3965      2.00000
    236      -6.3953      2.00000
    237      -6.3938      2.00000
    238      -6.3882      2.00000
    239      -6.3875      2.00000
    240      -6.3843      2.00000
    241       0.6388      0.00000
    242       0.6607      0.00000
    243       0.6859      0.00000
    244       0.6903      0.00000
    245       0.6980      0.00000
    246       0.7099      0.00000
    247       0.7311      0.00000
    248       0.7382      0.00000
    249       0.7555      0.00000
    250       0.7834      0.00000
    251       0.7978      0.00000
    252       0.8127      0.00000
    253       0.8198      0.00000
    254       0.8317      0.00000
    255       0.8383      0.00000
    256       0.8519      0.00000
    257       0.8633      0.00000
    258       0.8698      0.00000
    259       0.8748      0.00000
    260       0.8889      0.00000
    261       0.8999      0.00000
    262       0.9075      0.00000
    263       0.9119      0.00000
    264       0.9217      0.00000
    265       0.9324      0.00000
    266       0.9398      0.00000
    267       0.9453      0.00000
    268       0.9570      0.00000
    269       0.9699      0.00000
    270       1.0020      0.00000
    271       1.0330      0.00000
    272       1.0383      0.00000
    273       1.0612      0.00000
    274       1.0862      0.00000
    275       1.1097      0.00000
    276       1.1126      0.00000
    277       1.1311      0.00000
    278       1.1529      0.00000
    279       1.1641      0.00000
    280       1.1987      0.00000
    281       1.2527      0.00000
    282       1.2540      0.00000
    283       1.2750      0.00000
    284       1.2885      0.00000
    285       1.2921      0.00000
    286       1.3037      0.00000
    287       1.3373      0.00000
    288       1.3467      0.00000
    289       1.3598      0.00000
    290       1.3802      0.00000
    291       1.4077      0.00000
    292       1.4263      0.00000
    293       1.4403      0.00000
    294       1.4720      0.00000
    295       1.4814      0.00000
    296       1.5146      0.00000
    297       1.5300      0.00000
    298       1.5694      0.00000
    299       1.5991      0.00000
    300       1.6231      0.00000
    301       1.6294      0.00000
    302       1.6470      0.00000
    303       1.6694      0.00000
    304       1.6824      0.00000
    305       1.7165      0.00000
    306       1.7307      0.00000
    307       1.7331      0.00000
    308       1.7446      0.00000
    309       1.7708      0.00000
    310       1.8072      0.00000
    311       1.8169      0.00000
    312       1.8379      0.00000
    313       1.8521      0.00000
    314       1.8733      0.00000
    315       1.8935      0.00000
    316       1.9075      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0114      2.00000
      2     -21.0041      2.00000
      3     -21.0010      2.00000
      4     -20.9927      2.00000
      5     -20.9875      2.00000
      6     -20.9837      2.00000
      7     -20.9803      2.00000
      8     -20.9779      2.00000
      9     -20.9733      2.00000
     10     -20.9703      2.00000
     11     -20.9625      2.00000
     12     -20.9613      2.00000
     13     -20.9530      2.00000
     14     -20.9498      2.00000
     15     -20.9427      2.00000
     16     -20.9375      2.00000
     17     -20.9324      2.00000
     18     -20.9257      2.00000
     19     -20.9219      2.00000
     20     -20.9159      2.00000
     21     -20.9111      2.00000
     22     -20.9066      2.00000
     23     -20.9039      2.00000
     24     -20.8988      2.00000
     25     -20.8980      2.00000
     26     -20.8956      2.00000
     27     -20.8943      2.00000
     28     -20.8920      2.00000
     29     -20.8909      2.00000
     30     -20.8865      2.00000
     31     -20.8859      2.00000
     32     -20.8800      2.00000
     33     -20.8767      2.00000
     34     -20.8735      2.00000
     35     -20.8688      2.00000
     36     -20.8652      2.00000
     37     -20.8616      2.00000
     38     -20.8583      2.00000
     39     -20.8541      2.00000
     40     -20.8509      2.00000
     41     -20.8492      2.00000
     42     -20.8469      2.00000
     43     -20.8418      2.00000
     44     -20.8409      2.00000
     45     -20.8400      2.00000
     46     -20.8373      2.00000
     47     -20.8301      2.00000
     48     -20.8293      2.00000
     49     -12.3394      2.00000
     50     -12.3362      2.00000
     51     -12.3341      2.00000
     52     -12.3337      2.00000
     53     -12.3306      2.00000
     54     -12.3302      2.00000
     55     -12.3284      2.00000
     56     -12.3265      2.00000
     57     -12.3248      2.00000
     58     -12.3224      2.00000
     59     -12.3214      2.00000
     60     -12.3183      2.00000
     61     -12.3174      2.00000
     62     -12.3150      2.00000
     63     -12.3127      2.00000
     64     -12.3115      2.00000
     65     -12.3096      2.00000
     66     -12.3067      2.00000
     67     -12.3066      2.00000
     68     -12.3036      2.00000
     69     -12.3020      2.00000
     70     -12.3005      2.00000
     71     -12.2978      2.00000
     72     -12.2969      2.00000
     73     -12.2943      2.00000
     74     -12.2925      2.00000
     75     -12.2913      2.00000
     76     -12.2885      2.00000
     77     -12.2872      2.00000
     78     -12.2859      2.00000
     79     -12.2833      2.00000
     80     -12.2811      2.00000
     81     -12.2806      2.00000
     82     -12.2777      2.00000
     83     -12.2742      2.00000
     84     -12.2741      2.00000
     85     -12.2701      2.00000
     86     -12.2674      2.00000
     87     -12.2652      2.00000
     88     -12.2610      2.00000
     89     -12.2595      2.00000
     90     -12.2553      2.00000
     91     -12.2550      2.00000
     92     -12.2528      2.00000
     93     -12.2466      2.00000
     94     -12.2457      2.00000
     95     -12.2451      2.00000
     96     -12.2450      2.00000
     97      -7.7881      2.00000
     98      -7.7738      2.00000
     99      -7.7683      2.00000
    100      -7.7590      2.00000
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    240      -6.3868      2.00000
    241       0.5980      0.00000
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    246       0.6520      0.00000
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    249       0.7064      0.00000
    250       0.7172      0.00000
    251       0.7569      0.00000
    252       0.7718      0.00000
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    255       0.8542      0.00000
    256       0.8895      0.00000
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    280       1.2247      0.00000
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    300       1.5974      0.00000
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    315       1.8864      0.00000
    316       1.8942      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
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      2     -20.9335      2.00000
      3     -20.9323      2.00000
      4     -20.9280      2.00000
      5     -20.9225      2.00000
      6     -20.9172      2.00000
      7     -20.9109      2.00000
      8     -20.9043      2.00000
      9     -20.8978      2.00000
     10     -20.8914      2.00000
     11     -20.8873      2.00000
     12     -20.8873      2.00000
     13     -20.8854      2.00000
     14     -20.8807      2.00000
     15     -20.8806      2.00000
     16     -20.8803      2.00000
     17     -20.8799      2.00000
     18     -20.8798      2.00000
     19     -20.8793      2.00000
     20     -20.8787      2.00000
     21     -20.8758      2.00000
     22     -20.8754      2.00000
     23     -20.8749      2.00000
     24     -20.8739      2.00000
     25     -20.8733      2.00000
     26     -20.8718      2.00000
     27     -20.8706      2.00000
     28     -20.8704      2.00000
     29     -20.8690      2.00000
     30     -20.8682      2.00000
     31     -20.8669      2.00000
     32     -20.8664      2.00000
     33     -20.8649      2.00000
     34     -20.8642      2.00000
     35     -20.8641      2.00000
     36     -20.8637      2.00000
     37     -20.8604      2.00000
     38     -20.8603      2.00000
     39     -20.8593      2.00000
     40     -20.8592      2.00000
     41     -20.8589      2.00000
     42     -20.8588      2.00000
     43     -20.8575      2.00000
     44     -20.8575      2.00000
     45     -20.8554      2.00000
     46     -20.8554      2.00000
     47     -20.8536      2.00000
     48     -20.8536      2.00000
     49     -12.6763      2.00000
     50     -12.6746      2.00000
     51     -12.6733      2.00000
     52     -12.6727      2.00000
     53     -12.6726      2.00000
     54     -12.6720      2.00000
     55     -12.6687      2.00000
     56     -12.6685      2.00000
     57     -12.6679      2.00000
     58     -12.6673      2.00000
     59     -12.6669      2.00000
     60     -12.6667      2.00000
     61     -12.6657      2.00000
     62     -12.6652      2.00000
     63     -12.6645      2.00000
     64     -12.6641      2.00000
     65     -12.6626      2.00000
     66     -12.6626      2.00000
     67     -12.6605      2.00000
     68     -12.6605      2.00000
     69     -12.6558      2.00000
     70     -12.6558      2.00000
     71     -12.6504      2.00000
     72     -12.6504      2.00000
     73     -12.6448      2.00000
     74     -12.6448      2.00000
     75     -12.6397      2.00000
     76     -12.6397      2.00000
     77     -12.6358      2.00000
     78     -12.6357      2.00000
     79     -12.6351      2.00000
     80     -12.6351      2.00000
     81     -12.6313      2.00000
     82     -12.6310      2.00000
     83     -12.6296      2.00000
     84     -12.6293      2.00000
     85     -12.6286      2.00000
     86     -12.6286      2.00000
     87     -12.6283      2.00000
     88     -12.6282      2.00000
     89     -12.6238      2.00000
     90     -12.6237      2.00000
     91     -12.6235      2.00000
     92     -12.6234      2.00000
     93     -12.6226      2.00000
     94     -12.6226      2.00000
     95     -12.6223      2.00000
     96     -12.6222      2.00000
     97      -7.1918      2.00000
     98      -7.1917      2.00000
     99      -7.1830      2.00000
    100      -7.1827      2.00000
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    240      -6.5382      2.00000
    241       0.2639      0.00000
    242       0.2657      0.00000
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    244       0.2925      0.00000
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    246       0.3264      0.00000
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    249       0.4166      0.00000
    250       0.4192      0.00000
    251       0.4669      0.00000
    252       0.4789      0.00000
    253       0.5141      0.00000
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    255       0.5653      0.00000
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    258       0.6213      0.00000
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    260       0.6581      0.00000
    261       0.6619      0.00000
    262       0.6671      0.00000
    263       0.6712      0.00000
    264       0.6713      0.00000
    265       0.6745      0.00000
    266       0.6760      0.00000
    267       0.6795      0.00000
    268       0.6802      0.00000
    269       0.6836      0.00000
    270       0.6957      0.00000
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    272       0.6988      0.00000
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    274       0.7111      0.00000
    275       0.7330      0.00000
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    278       0.7881      0.00000
    279       0.8254      0.00000
    280       0.8384      0.00000
    281       0.8413      0.00000
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    283       0.8886      0.00000
    284       0.9180      0.00000
    285       0.9224      0.00000
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    294       0.9483      0.00000
    295       0.9578      0.00000
    296       0.9772      0.00000
    297       0.9834      0.00000
    298       1.0083      0.00000
    299       1.0186      0.00000
    300       1.0263      0.00000
    301       1.0316      0.00000
    302       1.0483      0.00000
    303       1.0488      0.00000
    304       1.0521      0.00000
    305       1.0536      0.00000
    306       1.0731      0.00000
    307       1.0877      0.00000
    308       1.0908      0.00000
    309       1.1017      0.00000
    310       1.1105      0.00000
    311       1.1323      0.00000
    312       1.1331      0.00000
    313       1.1487      0.00000
    314       1.1533      0.00000
    315       1.1686      0.00000
    316       1.1790      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9371      2.00000
      2     -20.9304      2.00000
      3     -20.9292      2.00000
      4     -20.9251      2.00000
      5     -20.9197      2.00000
      6     -20.9147      2.00000
      7     -20.9086      2.00000
      8     -20.9023      2.00000
      9     -20.9009      2.00000
     10     -20.8961      2.00000
     11     -20.8942      2.00000
     12     -20.8935      2.00000
     13     -20.8918      2.00000
     14     -20.8897      2.00000
     15     -20.8877      2.00000
     16     -20.8849      2.00000
     17     -20.8839      2.00000
     18     -20.8813      2.00000
     19     -20.8791      2.00000
     20     -20.8772      2.00000
     21     -20.8768      2.00000
     22     -20.8744      2.00000
     23     -20.8739      2.00000
     24     -20.8714      2.00000
     25     -20.8705      2.00000
     26     -20.8697      2.00000
     27     -20.8693      2.00000
     28     -20.8689      2.00000
     29     -20.8678      2.00000
     30     -20.8671      2.00000
     31     -20.8662      2.00000
     32     -20.8653      2.00000
     33     -20.8640      2.00000
     34     -20.8632      2.00000
     35     -20.8625      2.00000
     36     -20.8624      2.00000
     37     -20.8617      2.00000
     38     -20.8615      2.00000
     39     -20.8593      2.00000
     40     -20.8592      2.00000
     41     -20.8573      2.00000
     42     -20.8573      2.00000
     43     -20.8553      2.00000
     44     -20.8552      2.00000
     45     -20.8537      2.00000
     46     -20.8537      2.00000
     47     -20.8528      2.00000
     48     -20.8528      2.00000
     49     -12.6868      2.00000
     50     -12.6857      2.00000
     51     -12.6815      2.00000
     52     -12.6811      2.00000
     53     -12.6793      2.00000
     54     -12.6788      2.00000
     55     -12.6762      2.00000
     56     -12.6750      2.00000
     57     -12.6724      2.00000
     58     -12.6711      2.00000
     59     -12.6690      2.00000
     60     -12.6676      2.00000
     61     -12.6657      2.00000
     62     -12.6643      2.00000
     63     -12.6628      2.00000
     64     -12.6615      2.00000
     65     -12.6603      2.00000
     66     -12.6592      2.00000
     67     -12.6578      2.00000
     68     -12.6571      2.00000
     69     -12.6544      2.00000
     70     -12.6543      2.00000
     71     -12.6505      2.00000
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     77     -12.6396      2.00000
     78     -12.6390      2.00000
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     86     -12.6283      2.00000
     87     -12.6246      2.00000
     88     -12.6244      2.00000
     89     -12.6185      2.00000
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     91     -12.6160      2.00000
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     95     -12.6078      2.00000
     96     -12.6073      2.00000
     97      -7.2413      2.00000
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    133      -7.0706      2.00000
    134      -7.0634      2.00000
    135      -7.0554      2.00000
    136      -7.0372      2.00000
    137      -7.0257      2.00000
    138      -7.0162      2.00000
    139      -6.9991      2.00000
    140      -6.9930      2.00000
    141      -6.9786      2.00000
    142      -6.9736      2.00000
    143      -6.9697      2.00000
    144      -6.9679      2.00000
    145      -6.9634      2.00000
    146      -6.9555      2.00000
    147      -6.9496      2.00000
    148      -6.9445      2.00000
    149      -6.9392      2.00000
    150      -6.9301      2.00000
    151      -6.9216      2.00000
    152      -6.9172      2.00000
    153      -6.9129      2.00000
    154      -6.9055      2.00000
    155      -6.9044      2.00000
    156      -6.8943      2.00000
    157      -6.8889      2.00000
    158      -6.8879      2.00000
    159      -6.8776      2.00000
    160      -6.8700      2.00000
    161      -6.8668      2.00000
    162      -6.8557      2.00000
    163      -6.8518      2.00000
    164      -6.8471      2.00000
    165      -6.8437      2.00000
    166      -6.8416      2.00000
    167      -6.8311      2.00000
    168      -6.8213      2.00000
    169      -6.8171      2.00000
    170      -6.8112      2.00000
    171      -6.7875      2.00000
    172      -6.7849      2.00000
    173      -6.7842      2.00000
    174      -6.7747      2.00000
    175      -6.7725      2.00000
    176      -6.7684      2.00000
    177      -6.7678      2.00000
    178      -6.7644      2.00000
    179      -6.7619      2.00000
    180      -6.7598      2.00000
    181      -6.7586      2.00000
    182      -6.7510      2.00000
    183      -6.7470      2.00000
    184      -6.7397      2.00000
    185      -6.7370      2.00000
    186      -6.7362      2.00000
    187      -6.7266      2.00000
    188      -6.7246      2.00000
    189      -6.7192      2.00000
    190      -6.7142      2.00000
    191      -6.7119      2.00000
    192      -6.7102      2.00000
    193      -6.7079      2.00000
    194      -6.7051      2.00000
    195      -6.7019      2.00000
    196      -6.6982      2.00000
    197      -6.6963      2.00000
    198      -6.6915      2.00000
    199      -6.6911      2.00000
    200      -6.6900      2.00000
    201      -6.6864      2.00000
    202      -6.6858      2.00000
    203      -6.6852      2.00000
    204      -6.6803      2.00000
    205      -6.6773      2.00000
    206      -6.6761      2.00000
    207      -6.6734      2.00000
    208      -6.6706      2.00000
    209      -6.6684      2.00000
    210      -6.6669      2.00000
    211      -6.6647      2.00000
    212      -6.6610      2.00000
    213      -6.6599      2.00000
    214      -6.6585      2.00000
    215      -6.6569      2.00000
    216      -6.6556      2.00000
    217      -6.6527      2.00000
    218      -6.6507      2.00000
    219      -6.6458      2.00000
    220      -6.6442      2.00000
    221      -6.6387      2.00000
    222      -6.6353      2.00000
    223      -6.6332      2.00000
    224      -6.6293      2.00000
    225      -6.6219      2.00000
    226      -6.6158      2.00000
    227      -6.6132      2.00000
    228      -6.6048      2.00000
    229      -6.5988      2.00000
    230      -6.5961      2.00000
    231      -6.5920      2.00000
    232      -6.5880      2.00000
    233      -6.5862      2.00000
    234      -6.5798      2.00000
    235      -6.5721      2.00000
    236      -6.5691      2.00000
    237      -6.5653      2.00000
    238      -6.5586      2.00000
    239      -6.5485      2.00000
    240      -6.5466      2.00000
    241       0.2921      0.00000
    242       0.3142      0.00000
    243       0.3305      0.00000
    244       0.3427      0.00000
    245       0.3538      0.00000
    246       0.3837      0.00000
    247       0.3858      0.00000
    248       0.4253      0.00000
    249       0.4351      0.00000
    250       0.4689      0.00000
    251       0.4881      0.00000
    252       0.5143      0.00000
    253       0.5374      0.00000
    254       0.5587      0.00000
    255       0.5627      0.00000
    256       0.5771      0.00000
    257       0.5825      0.00000
    258       0.6018      0.00000
    259       0.6071      0.00000
    260       0.6151      0.00000
    261       0.6224      0.00000
    262       0.6243      0.00000
    263       0.6275      0.00000
    264       0.6394      0.00000
    265       0.6403      0.00000
    266       0.6547      0.00000
    267       0.6636      0.00000
    268       0.6699      0.00000
    269       0.6739      0.00000
    270       0.6833      0.00000
    271       0.6993      0.00000
    272       0.7136      0.00000
    273       0.7200      0.00000
    274       0.7400      0.00000
    275       0.7620      0.00000
    276       0.7701      0.00000
    277       0.7762      0.00000
    278       0.7866      0.00000
    279       0.7955      0.00000
    280       0.8135      0.00000
    281       0.8329      0.00000
    282       0.8394      0.00000
    283       0.8476      0.00000
    284       0.8542      0.00000
    285       0.8648      0.00000
    286       0.8795      0.00000
    287       0.8808      0.00000
    288       0.8888      0.00000
    289       0.8957      0.00000
    290       0.9075      0.00000
    291       0.9087      0.00000
    292       0.9152      0.00000
    293       0.9452      0.00000
    294       0.9464      0.00000
    295       0.9893      0.00000
    296       0.9962      0.00000
    297       1.0002      0.00000
    298       1.0128      0.00000
    299       1.0248      0.00000
    300       1.0332      0.00000
    301       1.0411      0.00000
    302       1.0521      0.00000
    303       1.0546      0.00000
    304       1.0652      0.00000
    305       1.0785      0.00000
    306       1.0981      0.00000
    307       1.1021      0.00000
    308       1.1083      0.00000
    309       1.1157      0.00000
    310       1.1419      0.00000
    311       1.1499      0.00000
    312       1.1674      0.00000
    313       1.1746      0.00000
    314       1.1791      0.00000
    315       1.1893      0.00000
    316       1.1951      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9283      2.00000
      2     -20.9217      2.00000
      3     -20.9206      2.00000
      4     -20.9171      2.00000
      5     -20.9155      2.00000
      6     -20.9121      2.00000
      7     -20.9090      2.00000
      8     -20.9080      2.00000
      9     -20.9075      2.00000
     10     -20.9051      2.00000
     11     -20.9023      2.00000
     12     -20.9004      2.00000
     13     -20.8975      2.00000
     14     -20.8957      2.00000
     15     -20.8926      2.00000
     16     -20.8902      2.00000
     17     -20.8877      2.00000
     18     -20.8849      2.00000
     19     -20.8831      2.00000
     20     -20.8797      2.00000
     21     -20.8783      2.00000
     22     -20.8758      2.00000
     23     -20.8743      2.00000
     24     -20.8712      2.00000
     25     -20.8710      2.00000
     26     -20.8705      2.00000
     27     -20.8692      2.00000
     28     -20.8666      2.00000
     29     -20.8654      2.00000
     30     -20.8645      2.00000
     31     -20.8643      2.00000
     32     -20.8638      2.00000
     33     -20.8635      2.00000
     34     -20.8632      2.00000
     35     -20.8615      2.00000
     36     -20.8610      2.00000
     37     -20.8593      2.00000
     38     -20.8591      2.00000
     39     -20.8577      2.00000
     40     -20.8575      2.00000
     41     -20.8560      2.00000
     42     -20.8560      2.00000
     43     -20.8528      2.00000
     44     -20.8527      2.00000
     45     -20.8522      2.00000
     46     -20.8522      2.00000
     47     -20.8512      2.00000
     48     -20.8512      2.00000
     49     -12.6953      2.00000
     50     -12.6949      2.00000
     51     -12.6897      2.00000
     52     -12.6894      2.00000
     53     -12.6877      2.00000
     54     -12.6872      2.00000
     55     -12.6833      2.00000
     56     -12.6826      2.00000
     57     -12.6784      2.00000
     58     -12.6776      2.00000
     59     -12.6737      2.00000
     60     -12.6727      2.00000
     61     -12.6685      2.00000
     62     -12.6676      2.00000
     63     -12.6639      2.00000
     64     -12.6630      2.00000
     65     -12.6599      2.00000
     66     -12.6591      2.00000
     67     -12.6564      2.00000
     68     -12.6558      2.00000
     69     -12.6534      2.00000
     70     -12.6529      2.00000
     71     -12.6505      2.00000
     72     -12.6503      2.00000
     73     -12.6476      2.00000
     74     -12.6476      2.00000
     75     -12.6449      2.00000
     76     -12.6447      2.00000
     77     -12.6420      2.00000
     78     -12.6416      2.00000
     79     -12.6385      2.00000
     80     -12.6379      2.00000
     81     -12.6342      2.00000
     82     -12.6335      2.00000
     83     -12.6291      2.00000
     84     -12.6283      2.00000
     85     -12.6230      2.00000
     86     -12.6222      2.00000
     87     -12.6172      2.00000
     88     -12.6166      2.00000
     89     -12.6101      2.00000
     90     -12.6096      2.00000
     91     -12.6065      2.00000
     92     -12.6063      2.00000
     93     -12.5984      2.00000
     94     -12.5983      2.00000
     95     -12.5972      2.00000
     96     -12.5972      2.00000
     97      -7.2699      2.00000
     98      -7.2696      2.00000
     99      -7.2583      2.00000
    100      -7.2536      2.00000
    101      -7.2480      2.00000
    102      -7.2355      2.00000
    103      -7.2294      2.00000
    104      -7.2087      2.00000
    105      -7.2083      2.00000
    106      -7.1857      2.00000
    107      -7.1794      2.00000
    108      -7.1722      2.00000
    109      -7.1652      2.00000
    110      -7.1619      2.00000
    111      -7.1616      2.00000
    112      -7.1534      2.00000
    113      -7.1526      2.00000
    114      -7.1493      2.00000
    115      -7.1423      2.00000
    116      -7.1387      2.00000
    117      -7.1347      2.00000
    118      -7.1238      2.00000
    119      -7.1192      2.00000
    120      -7.1167      2.00000
    121      -7.1144      2.00000
    122      -7.1007      2.00000
    123      -7.0972      2.00000
    124      -7.0924      2.00000
    125      -7.0894      2.00000
    126      -7.0779      2.00000
    127      -7.0740      2.00000
    128      -7.0682      2.00000
    129      -7.0633      2.00000
    130      -7.0564      2.00000
    131      -7.0456      2.00000
    132      -7.0440      2.00000
    133      -7.0368      2.00000
    134      -7.0312      2.00000
    135      -7.0246      2.00000
    136      -7.0184      2.00000
    137      -7.0141      2.00000
    138      -7.0090      2.00000
    139      -7.0078      2.00000
    140      -7.0064      2.00000
    141      -7.0011      2.00000
    142      -6.9987      2.00000
    143      -6.9948      2.00000
    144      -6.9903      2.00000
    145      -6.9808      2.00000
    146      -6.9754      2.00000
    147      -6.9703      2.00000
    148      -6.9595      2.00000
    149      -6.9529      2.00000
    150      -6.9468      2.00000
    151      -6.9397      2.00000
    152      -6.9373      2.00000
    153      -6.9361      2.00000
    154      -6.9311      2.00000
    155      -6.9273      2.00000
    156      -6.9189      2.00000
    157      -6.9124      2.00000
    158      -6.9040      2.00000
    159      -6.8860      2.00000
    160      -6.8821      2.00000
    161      -6.8667      2.00000
    162      -6.8626      2.00000
    163      -6.8588      2.00000
    164      -6.8552      2.00000
    165      -6.8463      2.00000
    166      -6.8442      2.00000
    167      -6.8327      2.00000
    168      -6.8187      2.00000
    169      -6.8102      2.00000
    170      -6.7938      2.00000
    171      -6.7854      2.00000
    172      -6.7753      2.00000
    173      -6.7637      2.00000
    174      -6.7593      2.00000
    175      -6.7574      2.00000
    176      -6.7536      2.00000
    177      -6.7515      2.00000
    178      -6.7461      2.00000
    179      -6.7447      2.00000
    180      -6.7422      2.00000
    181      -6.7400      2.00000
    182      -6.7355      2.00000
    183      -6.7339      2.00000
    184      -6.7325      2.00000
    185      -6.7300      2.00000
    186      -6.7242      2.00000
    187      -6.7224      2.00000
    188      -6.7199      2.00000
    189      -6.7156      2.00000
    190      -6.7116      2.00000
    191      -6.7103      2.00000
    192      -6.7089      2.00000
    193      -6.7057      2.00000
    194      -6.7037      2.00000
    195      -6.6973      2.00000
    196      -6.6958      2.00000
    197      -6.6921      2.00000
    198      -6.6902      2.00000
    199      -6.6882      2.00000
    200      -6.6875      2.00000
    201      -6.6848      2.00000
    202      -6.6828      2.00000
    203      -6.6799      2.00000
    204      -6.6783      2.00000
    205      -6.6775      2.00000
    206      -6.6754      2.00000
    207      -6.6721      2.00000
    208      -6.6689      2.00000
    209      -6.6685      2.00000
    210      -6.6672      2.00000
    211      -6.6662      2.00000
    212      -6.6626      2.00000
    213      -6.6596      2.00000
    214      -6.6584      2.00000
    215      -6.6574      2.00000
    216      -6.6562      2.00000
    217      -6.6513      2.00000
    218      -6.6479      2.00000
    219      -6.6398      2.00000
    220      -6.6362      2.00000
    221      -6.6300      2.00000
    222      -6.6254      2.00000
    223      -6.6223      2.00000
    224      -6.6182      2.00000
    225      -6.6156      2.00000
    226      -6.6140      2.00000
    227      -6.6083      2.00000
    228      -6.6067      2.00000
    229      -6.6007      2.00000
    230      -6.5972      2.00000
    231      -6.5962      2.00000
    232      -6.5924      2.00000
    233      -6.5861      2.00000
    234      -6.5809      2.00000
    235      -6.5797      2.00000
    236      -6.5751      2.00000
    237      -6.5727      2.00000
    238      -6.5721      2.00000
    239      -6.5694      2.00000
    240      -6.5677      2.00000
    241       0.4207      0.00000
    242       0.4318      0.00000
    243       0.4398      0.00000
    244       0.4442      0.00000
    245       0.4619      0.00000
    246       0.4671      0.00000
    247       0.4875      0.00000
    248       0.4972      0.00000
    249       0.5083      0.00000
    250       0.5134      0.00000
    251       0.5274      0.00000
    252       0.5320      0.00000
    253       0.5372      0.00000
    254       0.5395      0.00000
    255       0.5404      0.00000
    256       0.5500      0.00000
    257       0.5534      0.00000
    258       0.5577      0.00000
    259       0.5659      0.00000
    260       0.5675      0.00000
    261       0.5775      0.00000
    262       0.5836      0.00000
    263       0.5933      0.00000
    264       0.6042      0.00000
    265       0.6076      0.00000
    266       0.6158      0.00000
    267       0.6288      0.00000
    268       0.6319      0.00000
    269       0.6461      0.00000
    270       0.6545      0.00000
    271       0.6726      0.00000
    272       0.6959      0.00000
    273       0.7033      0.00000
    274       0.7094      0.00000
    275       0.7296      0.00000
    276       0.7535      0.00000
    277       0.7618      0.00000
    278       0.7713      0.00000
    279       0.7897      0.00000
    280       0.7966      0.00000
    281       0.8210      0.00000
    282       0.8319      0.00000
    283       0.8467      0.00000
    284       0.8510      0.00000
    285       0.8565      0.00000
    286       0.8605      0.00000
    287       0.8738      0.00000
    288       0.8766      0.00000
    289       0.8783      0.00000
    290       0.8837      0.00000
    291       0.8848      0.00000
    292       0.8900      0.00000
    293       0.9011      0.00000
    294       0.9175      0.00000
    295       0.9388      0.00000
    296       0.9457      0.00000
    297       0.9685      0.00000
    298       0.9898      0.00000
    299       1.0057      0.00000
    300       1.0368      0.00000
    301       1.0481      0.00000
    302       1.0604      0.00000
    303       1.0985      0.00000
    304       1.1024      0.00000
    305       1.1070      0.00000
    306       1.1221      0.00000
    307       1.1292      0.00000
    308       1.1371      0.00000
    309       1.1422      0.00000
    310       1.1466      0.00000
    311       1.1581      0.00000
    312       1.1670      0.00000
    313       1.1721      0.00000
    314       1.1795      0.00000
    315       1.1919      0.00000
    316       1.2048      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
 10.223  13.594  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.594  18.078  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.334   0.000   0.000   8.478  -0.000  -0.000
 -0.005  -0.006   0.000  -4.364  -0.000  -0.000   8.524   0.000
  0.000   0.000   0.000  -0.000  -4.334  -0.000   0.000   8.477
  0.000   0.000   8.478  -0.000  -0.000 -18.718   0.000   0.000
  0.019   0.025  -0.000   8.524   0.000   0.000 -18.784  -0.000
 -0.000  -0.000  -0.000   0.000   8.477   0.000  -0.000 -18.718
 total augmentation occupancy for first ion, spin component:           1
  8.583  -3.837  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.837   1.840   0.002   0.762  -0.001   0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   1.181   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000  -0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time     12.1727: real time     12.2482
    FORLOC:  cpu time      1.0841: real time      1.0891
    FORNL :  cpu time    128.2708: real time    129.4741
    STRESS:  cpu time    674.5703: real time    680.0812
    FORCOR:  cpu time      2.3548: real time      2.3670
    FORHAR:  cpu time      1.4944: real time      1.5010
    MIXING:  cpu time      0.2679: real time      0.2695
    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)   -9.58315

 E6    (eV) :    -7.1683
 E8    (eV) :    -2.4148
 % E8        : 25.20
    FORVDW:  cpu time      1.4235: real time      1.4406

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   286.94515   286.94515   286.94515
  Ewald  809490.74104************824330.48922  -291.29015    -0.00000     0.00000
  Hartree818239.48947************822645.90679  -202.13483    -0.00000     0.00000
  E(xc)   -1880.53420 -1880.17733 -1809.33071    -0.51296    -0.00000     0.00000
  Local  ************************************   493.21182     0.00000    -0.00000
  n-local  -669.11481  -669.10433  -926.14143     0.10187     0.00586     0.00308
  augment    28.70424    28.73485    25.62064    -0.04928     0.00002    -0.00001
  Kinetic  8403.28591  8402.16352  6936.01482     0.61774     0.03783     0.00234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -12.11645   -11.55459   -10.66051    -0.06818     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08503     0.28078    -0.03455    -0.12397     0.00000     0.00000
  in kB       0.03811     0.12584    -0.01549    -0.05556     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3574.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -53.349430012 90.144817378  0.000000000     0.000000000  0.011093261  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727104.748507305  4.246223031     0.124420510  0.011093261  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.189E+04 -.137E+03   0.238E+02 -.189E+04 0.143E+03   0.235E-01 -.423E-01 -.672E+01   0.401E-02 -.107E-02 0.598E-02
   -.149E-01 0.955E+03 -.133E+03   0.150E-01 -.955E+03 0.140E+03   -.913E-05 0.115E-03 -.686E+01   -.813E-04 0.372E-02 -.713E-03
   -.140E-02 0.706E+03 -.133E+03   0.133E-02 -.706E+03 0.140E+03   0.936E-05 0.270E-03 -.686E+01   0.621E-04 -.378E-02 -.171E-02
   0.450E-02 0.789E+03 -.133E+03   -.456E-02 -.789E+03 0.140E+03   -.699E-05 0.200E-03 -.686E+01   0.540E-04 -.381E-03 -.153E-02
   0.515E-03 0.540E+03 -.133E+03   -.582E-03 -.540E+03 0.140E+03   0.270E-04 0.438E-03 -.686E+01   0.488E-04 -.113E-01 -.266E-02
   -.162E+01 -.180E+04 -.135E+03   0.162E+01 0.180E+04 0.142E+03   0.597E-02 0.309E-01 -.679E+01   -.895E-03 -.284E-02 0.363E-02
   -.655E-03 0.623E+03 -.133E+03   0.623E-03 -.623E+03 0.140E+03   0.180E-04 0.354E-03 -.686E+01   0.171E-04 -.764E-02 -.227E-02
   -.177E-03 0.374E+03 -.133E+03   0.117E-03 -.374E+03 0.140E+03   0.330E-04 0.497E-03 -.686E+01   0.411E-04 -.150E-01 -.141E-02
   -.182E+00 -.129E+04 -.133E+03   0.182E+00 0.129E+04 0.140E+03   -.227E-04 -.199E-03 -.686E+01   -.429E-04 -.795E-02 0.260E-02
   -.131E-03 0.457E+03 -.133E+03   0.746E-04 -.457E+03 0.140E+03   0.316E-04 0.490E-03 -.686E+01   0.377E-04 -.139E-01 -.208E-02
   -.134E-04 0.208E+03 -.133E+03   -.333E-05 -.208E+03 0.140E+03   0.300E-04 0.352E-03 -.686E+01   0.631E-05 -.117E-01 0.383E-03
   0.206E-04 0.291E+03 -.133E+03   -.656E-04 -.291E+03 0.140E+03   0.339E-04 0.450E-03 -.686E+01   0.303E-04 -.142E-01 -.374E-03
   -.852E-05 0.415E+02 -.133E+03   -.449E-05 -.415E+02 0.140E+03   0.939E-05 0.740E-04 -.686E+01   0.853E-05 -.266E-02 0.666E-03
   -.326E+01 -.162E+04 -.133E+03   0.326E+01 0.162E+04 0.140E+03   0.150E-04 0.726E-04 -.686E+01   0.210E-02 -.117E-01 0.474E-05
   -.313E-01 -.104E+04 -.133E+03   0.314E-01 0.104E+04 0.140E+03   0.236E-05 -.109E-03 -.686E+01   -.333E-04 -.492E-02 0.192E-03
   -.269E+00 -.137E+04 -.133E+03   0.268E+00 0.137E+04 0.140E+03   -.128E-04 -.226E-03 -.686E+01   0.126E-03 -.104E-01 0.167E-02
   0.442E-04 -.125E+03 -.133E+03   -.159E-04 0.125E+03 0.140E+03   -.222E-04 -.224E-03 -.686E+01   -.186E-04 0.763E-02 0.630E-03
   0.853E-05 -.415E+02 -.133E+03   0.449E-05 0.415E+02 0.140E+03   -.939E-05 -.740E-04 -.686E+01   -.853E-05 0.266E-02 0.666E-03
   -.207E-04 -.291E+03 -.133E+03   0.656E-04 0.291E+03 0.140E+03   -.339E-04 -.450E-03 -.686E+01   -.303E-04 0.142E-01 -.374E-03
   0.134E-04 -.208E+03 -.133E+03   0.333E-05 0.208E+03 0.140E+03   -.300E-04 -.352E-03 -.686E+01   -.631E-05 0.117E-01 0.383E-03
   0.131E-03 -.457E+03 -.133E+03   -.746E-04 0.457E+03 0.140E+03   -.316E-04 -.490E-03 -.686E+01   -.377E-04 0.139E-01 -.208E-02
   0.115E+01 -.145E+04 -.133E+03   -.115E+01 0.145E+04 0.140E+03   0.132E-05 -.313E-03 -.686E+01   -.126E-02 -.119E-01 0.864E-03
   0.141E+00 -.120E+04 -.133E+03   -.140E+00 0.120E+04 0.140E+03   -.174E-04 -.174E-03 -.686E+01   -.286E-03 -.680E-02 0.242E-02
   0.177E-03 -.374E+03 -.133E+03   -.117E-03 0.374E+03 0.140E+03   -.330E-04 -.497E-03 -.686E+01   -.411E-04 0.150E-01 -.141E-02
   0.655E-03 -.623E+03 -.133E+03   -.623E-03 0.623E+03 0.140E+03   -.180E-04 -.354E-03 -.686E+01   -.170E-04 0.764E-02 -.227E-02
   0.149E-01 -.955E+03 -.133E+03   -.150E-01 0.955E+03 0.140E+03   0.913E-05 -.115E-03 -.686E+01   0.813E-04 -.372E-02 -.713E-03
   0.140E-02 -.706E+03 -.133E+03   -.133E-02 0.706E+03 0.140E+03   -.936E-05 -.270E-03 -.686E+01   -.621E-04 0.378E-02 -.171E-02
   -.515E-03 -.540E+03 -.133E+03   0.582E-03 0.540E+03 0.140E+03   -.270E-04 -.438E-03 -.686E+01   -.488E-04 0.113E-01 -.266E-02
   -.450E-02 -.789E+03 -.133E+03   0.456E-02 0.789E+03 0.140E+03   0.699E-05 -.200E-03 -.686E+01   -.540E-04 0.381E-03 -.153E-02
   -.442E-04 0.125E+03 -.133E+03   0.159E-04 -.125E+03 0.140E+03   0.222E-04 0.224E-03 -.686E+01   0.186E-04 -.763E-02 0.630E-03
   0.195E-02 -.872E+03 -.133E+03   -.194E-02 0.872E+03 0.140E+03   0.984E-05 -.143E-03 -.686E+01   -.137E-06 -.207E-02 -.126E-02
   -.782E+00 -.154E+04 -.133E+03   0.782E+00 0.154E+04 0.140E+03   0.501E-04 0.218E-03 -.686E+01   0.533E-04 -.111E-01 0.163E-03
   0.269E+00 0.137E+04 -.133E+03   -.268E+00 -.137E+04 0.140E+03   0.128E-04 0.226E-03 -.686E+01   -.126E-03 0.104E-01 0.167E-02
   -.141E+00 0.120E+04 -.133E+03   0.140E+00 -.120E+04 0.140E+03   0.174E-04 0.174E-03 -.686E+01   0.286E-03 0.680E-02 0.242E-02
   0.782E+00 0.154E+04 -.133E+03   -.782E+00 -.154E+04 0.140E+03   -.501E-04 -.218E-03 -.686E+01   -.533E-04 0.111E-01 0.163E-03
   0.162E+01 0.180E+04 -.135E+03   -.162E+01 -.180E+04 0.142E+03   -.597E-02 -.309E-01 -.679E+01   0.895E-03 0.284E-02 0.363E-02
   0.182E+00 0.129E+04 -.133E+03   -.182E+00 -.129E+04 0.140E+03   0.227E-04 0.199E-03 -.686E+01   0.429E-04 0.795E-02 0.260E-02
   -.257E+02 -.186E+04 -.135E+03   0.257E+02 0.186E+04 0.141E+03   0.715E-02 0.313E-01 -.680E+01   0.557E-02 -.856E-03 0.511E-02
   0.313E-01 0.104E+04 -.133E+03   -.314E-01 -.104E+04 0.140E+03   -.236E-05 0.109E-03 -.686E+01   0.333E-04 0.492E-02 0.192E-03
   -.986E-02 -.112E+04 -.133E+03   0.999E-02 0.112E+04 0.140E+03   -.476E-05 -.136E-03 -.686E+01   -.108E-03 -.595E-02 0.121E-02
   -.115E+01 0.145E+04 -.133E+03   0.115E+01 -.145E+04 0.140E+03   -.132E-05 0.313E-03 -.686E+01   0.126E-02 0.119E-01 0.864E-03
   -.195E-02 0.872E+03 -.133E+03   0.194E-02 -.872E+03 0.140E+03   -.984E-05 0.143E-03 -.686E+01   0.137E-06 0.207E-02 -.126E-02
   -.827E+01 0.170E+04 -.133E+03   0.827E+01 -.170E+04 0.140E+03   -.254E-03 0.650E-04 -.686E+01   0.304E-02 0.887E-02 0.170E-02
   0.238E+02 -.189E+04 -.137E+03   -.238E+02 0.189E+04 0.143E+03   -.235E-01 0.423E-01 -.672E+01   -.401E-02 0.107E-02 0.598E-02
   0.827E+01 -.170E+04 -.133E+03   -.827E+01 0.170E+04 0.140E+03   0.254E-03 -.650E-04 -.686E+01   -.304E-02 -.887E-02 0.170E-02
   0.986E-02 0.112E+04 -.133E+03   -.999E-02 -.112E+04 0.140E+03   0.476E-05 0.136E-03 -.686E+01   0.108E-03 0.595E-02 0.121E-02
   0.326E+01 0.162E+04 -.133E+03   -.326E+01 -.162E+04 0.140E+03   -.150E-04 -.726E-04 -.686E+01   -.210E-02 0.117E-01 0.474E-05
   0.257E+02 0.186E+04 -.135E+03   -.257E+02 -.186E+04 0.141E+03   -.715E-02 -.313E-01 -.680E+01   -.557E-02 0.856E-03 0.511E-02
   0.351E-01 -.301E+03 -.325E+02   -.351E-01 0.301E+03 0.385E+02   -.148E-05 0.140E-03 -.603E+01   -.684E-04 -.134E-02 0.790E-03
   0.344E-03 -.177E+03 -.325E+02   -.331E-03 0.177E+03 0.385E+02   0.681E-06 -.482E-04 -.603E+01   -.194E-04 0.105E-02 -.479E-03
   -.619E-05 -.104E+02 -.325E+02   0.112E-05 0.104E+02 0.385E+02   -.232E-05 -.399E-04 -.603E+01   0.166E-06 0.646E-03 0.382E-03
   -.405E-04 -.727E+02 -.325E+02   0.163E-04 0.727E+02 0.385E+02   0.127E-04 -.242E-03 -.603E+01   -.517E-05 0.346E-02 0.636E-04
   0.288E+00 -.363E+03 -.325E+02   -.288E+00 0.363E+03 0.385E+02   0.419E-04 0.200E-03 -.603E+01   -.341E-03 -.231E-02 0.358E-03
   0.374E-02 -.239E+03 -.325E+02   -.375E-02 0.239E+03 0.385E+02   -.524E-06 0.752E-04 -.603E+01   0.339E-04 -.815E-03 -.550E-04
   0.247E-02 0.280E+03 -.325E+02   -.250E-02 -.280E+03 0.385E+02   0.179E-05 -.124E-03 -.603E+01   0.170E-04 0.123E-02 0.591E-03
   -.259E-04 -.519E+02 -.325E+02   0.791E-06 0.519E+02 0.385E+02   0.324E-05 -.190E-03 -.603E+01   0.241E-05 0.283E-02 0.242E-03
   0.174E-06 -.114E+03 -.325E+02   -.187E-04 0.114E+03 0.385E+02   0.169E-04 -.242E-03 -.603E+01   -.113E-04 0.344E-02 -.304E-03
   -.113E-04 -.311E+02 -.325E+02   -.403E-05 0.311E+02 0.385E+02   0.169E-06 -.122E-03 -.603E+01   0.155E-05 0.186E-02 0.348E-03
   -.644E+01 -.465E+03 -.327E+02   0.644E+01 0.465E+03 0.388E+02   0.217E-03 0.113E-01 -.603E+01   0.117E-02 -.287E-04 0.510E-03
   0.712E-05 -.934E+02 -.325E+02   -.293E-04 0.934E+02 0.385E+02   0.205E-04 -.264E-03 -.603E+01   -.920E-05 0.367E-02 -.157E-03
   0.150E-03 -.156E+03 -.325E+02   -.156E-03 0.156E+03 0.385E+02   0.316E-05 -.122E-03 -.603E+01   -.972E-05 0.199E-02 -.507E-03
   0.644E+01 0.465E+03 -.327E+02   -.644E+01 -.465E+03 0.388E+02   -.217E-03 -.113E-01 -.603E+01   -.117E-02 0.287E-04 0.510E-03
   -.203E+01 0.425E+03 -.325E+02   0.203E+01 -.425E+03 0.385E+02   -.436E-03 0.282E-03 -.603E+01   0.650E-03 0.172E-02 -.705E-03
   -.681E+01 0.473E+03 -.331E+02   0.680E+01 -.473E+03 0.391E+02   0.125E-01 -.161E-01 -.602E+01   0.891E-03 -.619E-03 0.353E-03
   -.154E-03 -.135E+03 -.325E+02   0.145E-03 0.135E+03 0.385E+02   0.122E-04 -.191E-03 -.603E+01   -.158E-04 0.284E-02 -.452E-03
   -.112E-02 -.197E+03 -.325E+02   0.114E-02 0.197E+03 0.385E+02   -.400E-06 0.124E-04 -.603E+01   -.134E-04 0.195E-03 -.430E-03
   0.194E+00 0.385E+03 -.325E+02   -.194E+00 -.385E+03 0.385E+02   -.138E-04 -.242E-03 -.603E+01   0.809E-04 0.219E-02 0.115E-03
   0.593E+00 0.452E+03 -.328E+02   -.591E+00 -.452E+03 0.388E+02   -.274E-02 -.128E-01 -.603E+01   0.170E-03 0.519E-03 0.289E-03
   0.588E-05 0.104E+02 -.325E+02   -.112E-05 -.104E+02 0.385E+02   0.232E-05 0.399E-04 -.603E+01   -.166E-06 -.646E-03 0.382E-03
   0.816E+00 0.404E+03 -.325E+02   -.816E+00 -.404E+03 0.385E+02   0.170E-04 -.315E-03 -.603E+01   -.399E-03 0.239E-02 -.544E-03
   -.488E-03 0.218E+03 -.325E+02   0.486E-03 -.218E+03 0.385E+02   -.260E-05 -.438E-04 -.603E+01   -.107E-04 0.409E-03 -.292E-03
   0.784E-02 0.260E+03 -.325E+02   -.785E-02 -.260E+03 0.385E+02   0.539E-05 -.105E-03 -.603E+01   -.660E-05 0.106E-02 0.308E-03
   -.374E-02 0.239E+03 -.325E+02   0.375E-02 -.239E+03 0.385E+02   0.524E-06 -.752E-04 -.603E+01   -.339E-04 0.815E-03 -.550E-04
   -.344E-03 0.177E+03 -.325E+02   0.331E-03 -.177E+03 0.385E+02   -.681E-06 0.482E-04 -.603E+01   0.194E-04 -.105E-02 -.479E-03
   -.593E+00 -.452E+03 -.328E+02   0.591E+00 0.452E+03 0.388E+02   0.274E-02 0.128E-01 -.603E+01   -.170E-03 -.519E-03 0.289E-03
   -.194E+00 -.385E+03 -.325E+02   0.194E+00 0.385E+03 0.385E+02   0.138E-04 0.242E-03 -.603E+01   -.809E-04 -.219E-02 0.115E-03
   0.455E-01 0.322E+03 -.325E+02   -.455E-01 -.322E+03 0.385E+02   -.575E-05 -.152E-03 -.603E+01   0.470E-04 0.154E-02 0.988E-03
   0.113E-02 0.197E+03 -.325E+02   -.114E-02 -.197E+03 0.385E+02   0.400E-06 -.124E-04 -.603E+01   0.134E-04 -.195E-03 -.430E-03
   0.154E-03 0.135E+03 -.325E+02   -.145E-03 -.135E+03 0.385E+02   -.122E-04 0.191E-03 -.603E+01   0.158E-04 -.284E-02 -.452E-03
   -.455E-01 -.322E+03 -.325E+02   0.455E-01 0.322E+03 0.385E+02   0.575E-05 0.152E-03 -.603E+01   -.470E-04 -.154E-02 0.988E-03
   0.203E+01 -.425E+03 -.325E+02   -.203E+01 0.425E+03 0.385E+02   0.436E-03 -.282E-03 -.603E+01   -.650E-03 -.172E-02 -.705E-03
   0.113E-04 0.311E+02 -.325E+02   0.403E-05 -.311E+02 0.385E+02   -.169E-06 0.122E-03 -.603E+01   -.155E-05 -.186E-02 0.348E-03
   0.681E+01 -.473E+03 -.331E+02   -.680E+01 0.473E+03 0.391E+02   -.125E-01 0.161E-01 -.602E+01   -.891E-03 0.619E-03 0.353E-03
   -.705E-05 0.934E+02 -.325E+02   0.293E-04 -.934E+02 0.385E+02   -.205E-04 0.264E-03 -.603E+01   0.920E-05 -.367E-02 -.157E-03
   -.351E-01 0.301E+03 -.325E+02   0.351E-01 -.301E+03 0.385E+02   0.148E-05 -.140E-03 -.603E+01   0.684E-04 0.134E-02 0.790E-03
   -.247E-02 -.280E+03 -.325E+02   0.250E-02 0.280E+03 0.385E+02   -.179E-05 0.124E-03 -.603E+01   -.170E-04 -.123E-02 0.591E-03
   -.288E+00 0.363E+03 -.325E+02   0.288E+00 -.363E+03 0.385E+02   -.419E-04 -.200E-03 -.603E+01   0.341E-03 0.231E-02 0.358E-03
   -.425E-06 0.114E+03 -.325E+02   0.187E-04 -.114E+03 0.385E+02   -.169E-04 0.242E-03 -.603E+01   0.113E-04 -.344E-02 -.304E-03
   0.262E-04 0.519E+02 -.325E+02   -.791E-06 -.519E+02 0.385E+02   -.324E-05 0.190E-03 -.603E+01   -.241E-05 -.283E-02 0.242E-03
   -.816E+00 -.404E+03 -.325E+02   0.816E+00 0.404E+03 0.385E+02   -.170E-04 0.315E-03 -.603E+01   0.399E-03 -.239E-02 -.544E-03
   -.671E-01 -.342E+03 -.325E+02   0.671E-01 0.343E+03 0.385E+02   0.227E-04 0.181E-03 -.603E+01   -.283E-04 -.202E-02 0.676E-03
   0.408E-04 0.727E+02 -.325E+02   -.163E-04 -.727E+02 0.385E+02   -.127E-04 0.242E-03 -.603E+01   0.517E-05 -.346E-02 0.636E-04
   0.488E-03 -.218E+03 -.325E+02   -.486E-03 0.218E+03 0.385E+02   0.260E-05 0.438E-04 -.603E+01   0.107E-04 -.409E-03 -.292E-03
   0.671E-01 0.342E+03 -.325E+02   -.671E-01 -.343E+03 0.385E+02   -.227E-04 -.181E-03 -.603E+01   0.283E-04 0.202E-02 0.676E-03
   -.151E-03 0.156E+03 -.325E+02   0.156E-03 -.156E+03 0.385E+02   -.316E-05 0.122E-03 -.603E+01   0.972E-05 -.199E-02 -.507E-03
   -.784E-02 -.260E+03 -.325E+02   0.785E-02 0.260E+03 0.385E+02   -.539E-05 0.105E-03 -.603E+01   0.660E-05 -.106E-02 0.308E-03
   -.336E+00 -.171E+04 0.141E+03   0.336E+00 0.171E+04 -.179E+03   0.192E-04 0.196E-02 0.372E+02   0.289E-03 -.149E-01 -.361E-02
   -.227E+00 -.161E+04 0.141E+03   0.227E+00 0.161E+04 -.179E+03   -.411E-04 0.151E-02 0.372E+02   -.746E-06 -.113E-01 -.510E-02
   0.176E+00 -.151E+04 0.141E+03   -.175E+00 0.151E+04 -.179E+03   0.325E-05 0.130E-02 0.372E+02   -.410E-03 -.948E-02 -.429E-02
   0.144E+01 -.182E+04 0.141E+03   -.144E+01 0.182E+04 -.179E+03   0.240E-03 0.203E-02 0.372E+02   -.179E-02 -.172E-01 -.210E-02
   -.408E+01 -.202E+04 0.141E+03   0.407E+01 0.202E+04 -.179E+03   -.612E-03 0.208E-02 0.372E+02   0.291E-02 -.166E-01 0.202E-02
   -.977E+00 -.192E+04 0.141E+03   0.977E+00 0.192E+04 -.179E+03   -.200E-03 0.184E-02 0.372E+02   -.298E-04 -.159E-01 -.610E-03
   -.198E+01 -.225E+04 0.143E+03   0.200E+01 0.226E+04 -.181E+03   -.144E-01 -.723E-01 0.373E+02   -.120E-02 -.403E-02 -.313E-02
   0.103E+02 -.212E+04 0.141E+03   -.103E+02 0.212E+04 -.178E+03   -.121E-02 0.549E-02 0.372E+02   -.434E-02 -.127E-01 0.184E-02
   0.295E+02 -.236E+04 0.145E+03   -.296E+02 0.236E+04 -.182E+03   0.893E-01 -.753E-01 0.373E+02   -.563E-02 -.289E-03 -.513E-02
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   0.187E-01 -.119E+04 0.141E+03   -.188E-01 0.119E+04 -.179E+03   -.592E-04 0.757E-03 0.372E+02   0.119E-03 -.472E-02 0.204E-03
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   -.245E-02 0.109E+04 0.141E+03   0.243E-02 -.109E+04 -.179E+03   0.267E-04 -.364E-03 0.372E+02   -.678E-05 0.273E-02 0.111E-02
   0.123E-01 0.140E+04 0.141E+03   -.125E-01 -.140E+04 -.179E+03   -.309E-05 -.119E-02 0.372E+02   0.177E-03 0.802E-02 -.286E-02
   0.391E-01 0.130E+04 0.141E+03   -.392E-01 -.130E+04 -.179E+03   0.331E-04 -.103E-02 0.372E+02   0.624E-04 0.640E-02 -.142E-02
   0.227E+00 0.161E+04 0.141E+03   -.227E+00 -.161E+04 -.179E+03   0.411E-04 -.151E-02 0.372E+02   0.746E-06 0.113E-01 -.510E-02
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   -.176E+00 0.151E+04 0.141E+03   0.175E+00 -.151E+04 -.179E+03   -.325E-05 -.130E-02 0.372E+02   0.410E-03 0.948E-02 -.429E-02
   0.336E+00 0.171E+04 0.141E+03   -.336E+00 -.171E+04 -.179E+03   -.192E-04 -.196E-02 0.372E+02   -.289E-03 0.149E-01 -.361E-02
   0.408E+01 0.202E+04 0.141E+03   -.407E+01 -.202E+04 -.179E+03   0.612E-03 -.208E-02 0.372E+02   -.291E-02 0.166E-01 0.202E-02
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   0.950E-04 -.571E+03 0.141E+03   -.931E-04 0.571E+03 -.179E+03   0.849E-04 -.353E-02 0.372E+02   -.484E-04 0.175E-01 0.224E-02
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   -.105E-03 -.363E+03 0.141E+03   0.820E-04 0.363E+03 -.179E+03   0.840E-04 -.353E-02 0.372E+02   -.291E-04 0.180E-01 0.162E-03
   -.112E-04 -.519E+02 0.141E+03   0.559E-05 0.519E+02 -.179E+03   0.174E-04 -.658E-03 0.372E+02   -.452E-05 0.338E-02 -.137E-02
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   0.128E-04 0.519E+02 0.141E+03   -.559E-05 -.519E+02 -.179E+03   -.174E-04 0.658E-03 0.372E+02   0.452E-05 -.338E-02 -.137E-02
   0.103E-03 0.363E+03 0.141E+03   -.820E-04 -.363E+03 -.179E+03   -.840E-04 0.353E-02 0.372E+02   0.291E-04 -.180E-01 0.162E-03
   0.327E-04 0.260E+03 0.141E+03   -.420E-05 -.260E+03 -.179E+03   -.652E-04 0.289E-02 0.372E+02   0.105E-04 -.148E-01 -.836E-03
   -.937E-04 0.571E+03 0.141E+03   0.931E-04 -.571E+03 -.179E+03   -.849E-04 0.353E-02 0.372E+02   0.484E-04 -.175E-01 0.224E-02
   0.244E-02 -.109E+04 0.141E+03   -.243E-02 0.109E+04 -.179E+03   -.267E-04 0.364E-03 0.372E+02   0.678E-05 -.273E-02 0.111E-02
   0.321E+02 0.232E+04 0.143E+03   -.321E+02 -.232E+04 -.180E+03   -.156E-01 0.503E-01 0.373E+02   -.825E-02 0.177E-02 -.474E-02
 -----------------------------------------------------------------------------------------------
   -.138E-05 -.279E-05 -.117E+04   0.497E-13 -.182E-11 -.537E-11   -.260E-16 0.486E-16 0.117E+04   -.105E-08 0.694E-06 -.606E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006249     -0.002581     -0.055789
    -19.10414     32.28036      0.06171        -0.000024      0.000108      0.000481
    -18.58625     35.35045      2.18482        -0.000007     -0.000099      0.001263
    -15.64577     34.32709      0.06171        -0.000012     -0.000018      0.001184
    -15.12788     37.39718      2.18482         0.000009     -0.000219      0.001673
    -32.08597     66.05136      2.18482         0.003804      0.003207     -0.030815
    -21.52672     36.37382      0.06171         0.000003     -0.000170      0.001551
    -21.00883     39.44391      2.18482         0.000014     -0.000252      0.000572
    -33.12176     59.91118      2.18482         0.000014     -0.000294     -0.002213
    -18.06836     38.42055      0.06171         0.000012     -0.000242      0.001153
    -17.55047     41.49064      2.18482         0.000020     -0.000207     -0.000967
    -23.94931     40.46727      0.06171         0.000019     -0.000242     -0.000286
    -23.43142     43.53736      2.18482         0.000005     -0.000052     -0.001391
    -35.54434     64.00464      2.18482        -0.000336     -0.002859     -0.000400
    -33.63965     56.84109      0.06171         0.000020     -0.000135     -0.000309
    -36.06223     60.93454      0.06171         0.000006     -0.000436     -0.001521
    -19.97305     45.58409      2.18482        -0.000013      0.000142     -0.001284
    -26.37189     44.56073      0.06171        -0.000005      0.000052     -0.001391
    -25.85400     47.63082      2.18482        -0.000019      0.000242     -0.000286
    -22.91353     46.60745      0.06171        -0.000020      0.000207     -0.000967
    -22.39564     49.67754      2.18482        -0.000012      0.000242      0.001153
    -29.66339     61.95791      2.18482         0.000068     -0.000772     -0.001023
    -30.18128     58.88782      0.06171         0.000021     -0.000202     -0.001965
    -28.79448     48.65418      0.06171        -0.000014      0.000252      0.000572
    -28.27659     51.72427      2.18482        -0.000003      0.000170      0.001551
    -30.69917     55.81773      2.18482         0.000024     -0.000108      0.000481
    -31.21706     52.74764      0.06171         0.000007      0.000099      0.001263
    -25.33611     50.70091      0.06171        -0.000009      0.000219      0.001673
    -24.81822     53.77100      2.18482         0.000012      0.000018      0.001184
    -20.49094     42.51400      0.06171         0.000013     -0.000142     -0.001284
    -27.75870     54.79436      0.06171         0.000022     -0.000054      0.000963
    -32.60387     62.98127      0.06171        -0.000079     -0.001937     -0.000445
    -13.74108     27.16355      2.18482        -0.000006      0.000436     -0.001521
    -10.28271     29.21027      2.18482        -0.000021      0.000202     -0.001965
     -7.86013     25.11682      2.18482         0.000079      0.001937     -0.000445
     -8.37802     22.04673      0.06171        -0.003804     -0.003207     -0.030815
    -16.68155     28.18691      0.06171        -0.000014      0.000294     -0.002213
    -35.02645     67.07473      0.06171         0.003261      0.001200     -0.023111
    -16.16366     31.25700      2.18482        -0.000020      0.000135     -0.000309
    -27.24080     57.86445      2.18482         0.000017     -0.000165     -0.001083
    -10.80060     26.14018      0.06171        -0.000068      0.000772     -0.001023
    -12.70530     33.30373      2.18482        -0.000022      0.000054      0.000963
    -11.31849     23.07009      2.18482        -0.001182      0.005902      0.000697
    -37.96693     68.09809      2.18482        -0.006249      0.002581     -0.055789
    -38.48482     65.02800      0.06171         0.001182     -0.005902      0.000697
    -13.22319     30.23364      0.06171        -0.000017      0.000165     -0.001083
    -14.25897     24.09345      0.06171         0.000336      0.002859     -0.000400
     -5.43754     21.02336      2.18482        -0.003261     -0.001200     -0.023111
    -30.18128     58.88782      1.15413         0.000000     -0.000098      0.000182
    -31.21706     52.74764      1.15413        -0.000006      0.000200      0.000828
    -26.37189     44.56073      1.15413        -0.000007      0.000090      0.000059
    -25.85400     47.63082      3.27724        -0.000017      0.000458      0.000333
    -29.66339     61.95791      3.27724         0.000013     -0.000333      0.000344
    -30.69917     55.81773      3.27724         0.000021     -0.000072      0.000592
    -13.22319     30.23364      1.15413        -0.000004      0.000103      0.000271
    -22.91353     46.60745      1.15413        -0.000020      0.000380      0.000203
    -22.39564     49.67754      3.27724        -0.000013      0.000468      0.000593
    -19.97305     45.58409      3.27724        -0.000014      0.000251      0.000106
    -35.02645     67.07473      1.15413        -0.000026     -0.000911      0.018174
    -28.79448     48.65418      1.15413        -0.000011      0.000484      0.000477
    -28.27659     51.72427      3.27724        -0.000012      0.000315      0.000793
     -5.43754     21.02336      3.27724         0.000026      0.000911      0.018174
    -11.31849     23.07009      3.27724        -0.000077      0.001514      0.000460
    -11.83638     20.00000      1.15413         0.001379      0.000774      0.038719
    -25.33611     50.70091      1.15413        -0.000012      0.000408      0.000706
    -24.81822     53.77100      3.27724         0.000001      0.000082      0.000815
     -7.86013     25.11682      3.27724        -0.000014      0.000601      0.000601
     -8.37802     22.04673      1.15413        -0.000471      0.000392      0.020087
    -23.43142     43.53736      3.27724         0.000007     -0.000090      0.000059
    -14.25897     24.09345      1.15413         0.000064      0.000967      0.000712
    -12.70530     33.30373      3.27724        -0.000016      0.000015      0.000735
    -16.16366     31.25700      3.27724        -0.000010      0.000093      0.000396
    -19.10414     32.28036      1.15413        -0.000021      0.000072      0.000592
    -18.58625     35.35045      3.27724         0.000006     -0.000200      0.000828
    -32.08597     66.05136      3.27724         0.000471     -0.000392      0.020087
    -32.60387     62.98127      1.15413         0.000014     -0.000601      0.000601
    -16.68155     28.18691      1.15413        -0.000004      0.000145      0.000105
    -15.64577     34.32709      1.15413        -0.000001     -0.000082      0.000815
    -15.12788     37.39718      3.27724         0.000012     -0.000408      0.000706
    -33.12176     59.91118      3.27724         0.000004     -0.000145      0.000105
    -38.48482     65.02800      1.15413         0.000077     -0.001514      0.000460
    -20.49094     42.51400      1.15413         0.000014     -0.000251      0.000106
    -37.96693     68.09809      3.27724        -0.001379     -0.000774      0.038719
    -21.00883     39.44391      3.27724         0.000011     -0.000484      0.000477
    -10.28271     29.21027      3.27724        -0.000000      0.000098      0.000182
    -27.24080     57.86445      3.27724         0.000004     -0.000103      0.000271
    -10.80060     26.14018      1.15413        -0.000013      0.000333      0.000344
    -18.06836     38.42055      1.15413         0.000013     -0.000468      0.000593
    -17.55047     41.49064      3.27724         0.000020     -0.000380      0.000203
    -35.54434     64.00464      3.27724        -0.000064     -0.000967      0.000712
    -36.06223     60.93454      1.15413         0.000004     -0.000227      0.000250
    -23.94931     40.46727      1.15413         0.000017     -0.000458      0.000333
    -27.75870     54.79436      1.15413         0.000016     -0.000015      0.000735
    -13.74108     27.16355      3.27724        -0.000004      0.000227      0.000250
    -21.52672     36.37382      1.15413         0.000012     -0.000315      0.000793
    -33.63965     56.84109      1.15413         0.000010     -0.000093      0.000396
    -36.06223     60.93454      3.14801         0.000010      0.000300      0.001260
    -33.12176     59.91118      1.02490        -0.000008      0.000265      0.002153
    -30.18128     58.88782      3.14801         0.000010      0.000260      0.001842
    -29.66339     61.95791      1.02490         0.000155      0.000058      0.000566
    -35.54434     64.00464      1.02490        -0.000485     -0.001723     -0.000459
    -32.60387     62.98127      3.14801        -0.000129     -0.001083      0.000069
    -32.08597     66.05136      1.02490         0.004654      0.010382      0.009727
    -38.48482     65.02800      3.14801         0.001665     -0.004960     -0.000999
    -37.96693     68.09809      1.02490        -0.011380      0.013382      0.015930
    -33.63965     56.84109      3.14801        -0.000006      0.000199      0.000151
    -27.24080     57.86445      1.02490         0.000011      0.000234      0.000997
    -19.97305     45.58409      1.02490         0.000019     -0.000491      0.001270
    -30.69917     55.81773      1.02490        -0.000015      0.000136     -0.000855
    -18.58625     35.35045      1.02490        -0.000012      0.000248     -0.002016
    -19.10414     32.28036      3.14801         0.000015     -0.000136     -0.000855
    -12.70530     33.30373      1.02490         0.000003     -0.000064     -0.001529
    -13.22319     30.23364      3.14801        -0.000011     -0.000234      0.000997
    -16.16366     31.25700      1.02490         0.000006     -0.000199      0.000151
    -16.68155     28.18691      3.14801         0.000008     -0.000265      0.002153
    -15.64577     34.32709      3.14801        -0.000001      0.000054     -0.001893
    -10.28271     29.21027      1.02490        -0.000010     -0.000260      0.001842
    -13.74108     27.16355      1.02490        -0.000010     -0.000300      0.001260
    -14.25897     24.09345      3.14801         0.000485      0.001723     -0.000459
     -7.86013     25.11682      1.02490         0.000129      0.001083      0.000069
     -8.37802     22.04673      3.14801        -0.004654     -0.010382      0.009727
    -11.31849     23.07009      1.02490        -0.001665      0.004960     -0.000999
    -11.83638     20.00000      3.14801         0.011380     -0.013382      0.015930
    -10.80060     26.14018      3.14801        -0.000155     -0.000058      0.000566
    -15.12788     37.39718      1.02490        -0.000038      0.000735     -0.002191
    -21.52672     36.37382      3.14801        -0.000024      0.000488     -0.002220
    -21.00883     39.44391      1.02490        -0.000043      0.000983     -0.000905
    -31.21706     52.74764      3.14801         0.000012     -0.000248     -0.002016
    -24.81822     53.77100      1.02490         0.000001     -0.000054     -0.001893
    -25.33611     50.70091      3.14801         0.000038     -0.000735     -0.002191
    -28.27659     51.72427      1.02490         0.000024     -0.000488     -0.002220
    -28.79448     48.65418      3.14801         0.000043     -0.000983     -0.000905
    -22.39564     49.67754      1.02490         0.000038     -0.000905     -0.001575
    -22.91353     46.60745      3.14801         0.000025     -0.000754      0.000837
    -25.85400     47.63082      1.02490         0.000033     -0.000922      0.000049
    -26.37189     44.56073      3.14801         0.000006     -0.000171      0.001434
    -35.02645     67.07473      3.14801         0.003790      0.009059      0.004882
    -20.49094     42.51400      3.14801        -0.000019      0.000491      0.001270
    -23.43142     43.53736      1.02490        -0.000006      0.000171      0.001434
    -23.94931     40.46727      3.14801        -0.000033      0.000922      0.000049
    -17.55047     41.49064      1.02490        -0.000025      0.000754      0.000837
    -18.06836     38.42055      3.14801        -0.000038      0.000905     -0.001575
    -27.75870     54.79436      3.14801        -0.000003      0.000064     -0.001529
     -5.43754     21.02336      1.02490        -0.003790     -0.009059      0.004882
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.009823


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -969.28134664 eV

  energy  without entropy=     -969.28134664  energy(sigma->0) =     -969.28134664
 


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


    POTLOK:  cpu time      1.7437: real time      1.7553


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


 writing wavefunctions
     LOOP+:  cpu time  24153.9323: real time  24347.3445
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1163736. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     221372. kBytes
   fftplans  :     104162. kBytes
   grid      :     180638. kBytes
   one-center:        110. kBytes
   wavefun   :     627454. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    24327.113
                            User time (sec):    24110.348
                          System time (sec):      216.766
                         Elapsed time (sec):    24522.168
  
                   Maximum memory used (kb):     2020444.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1314280
                          Major page faults:           91
                 Voluntary context switches:         1316
