 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  09:57:05
 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 = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.222  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  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 =    -5;   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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     30.3726: real time     30.5520
 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:
 number of electron     479.9999999 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      0.0077: real time      0.0077


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




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


    POTLOK:  cpu time      1.7168: real time      1.7253
    SETDIJ:  cpu time      0.0141: real time      0.0144
     EDDAV:  cpu time    606.8941: real time    611.8025
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.262983;  480.000000 electrons
         Band energy:-0.522566E+04;  BLOECHL correction:   -0.000338
       DOS:  cpu time      0.0813: real time      0.0819
    CHARGE:  cpu time     12.2375: real time     12.3164
    MIXING:  cpu time      0.0514: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    620.9953: real time    625.9924

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) :-0.9596986E+03  (-0.7844972E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179518 magnetization 

 Broyden mixing:
  rms(total) = 0.23828E-02    rms(broyden)= 0.23828E-02
  rms(prec ) = 0.24317E-02
  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   =   -825297.63853575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20653745
  PAW double counting   =     43355.91150830   -43455.99932388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.66233258
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69856517 eV

  energy without entropy =     -959.69856517  energy(sigma->0) =     -959.69856517


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




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


    POTLOK:  cpu time      1.7111: real time      1.7198
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    591.8867: real time    596.8845
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.263186;  480.000000 electrons
         Band energy:-0.522554E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0823: real time      0.0829
    CHARGE:  cpu time     12.2568: real time     12.3305
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    606.0057: real time    611.0867

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) : 0.1662489E-04  (-0.3756369E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179362 magnetization 

 Broyden mixing:
  rms(total) = 0.12526E-02    rms(broyden)= 0.12526E-02
  rms(prec ) = 0.13222E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5721
  1.5721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825297.76058554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20844105
  PAW double counting   =     43355.73338345   -43455.82121470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.54215408
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69854855 eV

  energy without entropy =     -959.69854855  energy(sigma->0) =     -959.69854855


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




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


    POTLOK:  cpu time      1.7066: real time      1.7153
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    608.6447: real time    613.4619
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.263544;  480.000000 electrons
         Band energy:-0.522538E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0803: real time      0.0807
    CHARGE:  cpu time     12.2806: real time     12.3575
    MIXING:  cpu time      0.0517: real time      0.0519
    --------------------------------------------
      LOOP:  cpu time    622.7754: real time    627.6788

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.3584792E-06  (-0.2348257E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179400 magnetization 

 Broyden mixing:
  rms(total) = 0.47815E-03    rms(broyden)= 0.47815E-03
  rms(prec ) = 0.61786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  1.1120  1.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825297.92595208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20969252
  PAW double counting   =     43355.55623024   -43455.64401072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.37809015
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69854891 eV

  energy without entropy =     -959.69854891  energy(sigma->0) =     -959.69854891


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




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


    POTLOK:  cpu time      1.6855: real time      1.6941
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    608.4331: real time    613.2789
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.263790;  480.000000 electrons
         Band energy:-0.522527E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0767: real time      0.0772
    CHARGE:  cpu time     12.2481: real time     12.3399
    MIXING:  cpu time      0.0509: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time    622.5094: real time    627.4564

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.5686903E-05  (-0.7533705E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179099 magnetization 

 Broyden mixing:
  rms(total) = 0.46511E-03    rms(broyden)= 0.46511E-03
  rms(prec ) = 0.60259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0625
  1.5959  0.9708  0.6208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825298.03134289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20978594
  PAW double counting   =     43355.54871368   -43455.63644057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.27285203
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69855460 eV

  energy without entropy =     -959.69855460  energy(sigma->0) =     -959.69855460


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




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


    POTLOK:  cpu time      1.6862: real time      1.6975
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    437.0495: real time    440.7319
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.263890;  480.000000 electrons
         Band energy:-0.522523E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0787: real time      0.0793
    CHARGE:  cpu time     12.2581: real time     12.3337
    MIXING:  cpu time      0.0529: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time    451.1376: real time    454.9078

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.2276334E-05  (-0.5809304E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179126 magnetization 

 Broyden mixing:
  rms(total) = 0.38525E-03    rms(broyden)= 0.38525E-03
  rms(prec ) = 0.54106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2505
  1.5916  1.1120  1.1492  1.1492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825298.07585932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20978763
  PAW double counting   =     43355.53945368   -43455.62715082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.22836931
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69855687 eV

  energy without entropy =     -959.69855687  energy(sigma->0) =     -959.69855687


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




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


    POTLOK:  cpu time      1.6848: real time      1.6939
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time    427.4130: real time    430.8454
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.264203;  480.000000 electrons
         Band energy:-0.522509E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0781: real time      0.0787
    CHARGE:  cpu time     12.2768: real time     12.3461
    MIXING:  cpu time      0.0539: real time      0.0543
    --------------------------------------------
      LOOP:  cpu time    441.5216: real time    445.0335

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.7129507E-05  (-0.2522105E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179147 magnetization 

 Broyden mixing:
  rms(total) = 0.24902E-03    rms(broyden)= 0.24902E-03
  rms(prec ) = 0.44662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4079
  2.5799  1.3622  1.3622  0.8675  0.8675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825298.21583472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20980819
  PAW double counting   =     43355.53957702   -43455.62721656
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5225.08847922
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69856400 eV

  energy without entropy =     -959.69856400  energy(sigma->0) =     -959.69856400


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




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


    POTLOK:  cpu time      1.6870: real time      1.6960
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time    458.2607: real time    461.9433
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.264697;  480.000000 electrons
         Band energy:-0.522487E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0800: real time      0.0804
    CHARGE:  cpu time     12.2727: real time     12.3511
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    472.3683: real time    476.1391

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.1136312E-04  (-0.6338562E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179157 magnetization 

 Broyden mixing:
  rms(total) = 0.22766E-03    rms(broyden)= 0.22766E-03
  rms(prec ) = 0.42367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3833
  2.5556  1.0714  1.0714  1.4313  1.2599  0.9100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825298.43734927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20985044
  PAW double counting   =     43355.52611461   -43455.61369498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5224.86707745
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69857536 eV

  energy without entropy =     -959.69857536  energy(sigma->0) =     -959.69857536


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




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


    POTLOK:  cpu time      1.6888: real time      1.6977
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    458.5309: real time    462.4156
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.265330;  480.000000 electrons
         Band energy:-0.522458E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0808: real time      0.0810
    CHARGE:  cpu time     12.2865: real time     12.3666
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time    472.6563: real time    476.6307

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) :-0.1366292E-04  (-0.3402633E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179171 magnetization 

 Broyden mixing:
  rms(total) = 0.19312E-03    rms(broyden)= 0.19312E-03
  rms(prec ) = 0.39192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  3.4407  2.2624  1.3945  1.3945  1.0226  1.0226  0.9941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825298.72322034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20987658
  PAW double counting   =     43355.50881194   -43455.59640248
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5224.58123600
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69858903 eV

  energy without entropy =     -959.69858903  energy(sigma->0) =     -959.69858903


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




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


    POTLOK:  cpu time      1.6996: real time      1.7092
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    486.6150: real time    490.6613
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.267389;  480.000000 electrons
         Band energy:-0.522364E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0802: real time      0.0804
    CHARGE:  cpu time     12.2938: real time     12.3797
    MIXING:  cpu time      0.0584: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    500.7596: real time    504.9024

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) :-0.4014790E-04  (-0.3809584E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179159 magnetization 

 Broyden mixing:
  rms(total) = 0.38171E-03    rms(broyden)= 0.38171E-03
  rms(prec ) = 0.48089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  3.6714  2.2611  1.3874  1.3874  1.2080  1.2080  0.9355  0.9355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825299.66351469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20998736
  PAW double counting   =     43355.48226051   -43455.56988231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5223.64106131
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69862918 eV

  energy without entropy =     -959.69862918  energy(sigma->0) =     -959.69862918


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




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


    POTLOK:  cpu time      1.7016: real time      1.7098
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time    568.4476: real time    572.9924
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.268192;  480.000000 electrons
         Band energy:-0.522327E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0790: real time      0.0792
    CHARGE:  cpu time     12.2420: real time     12.3293
    MIXING:  cpu time      0.0580: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time    582.5430: real time    587.1841

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) :-0.1319913E-04  (-0.1060487E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179124 magnetization 

 Broyden mixing:
  rms(total) = 0.32346E-03    rms(broyden)= 0.32346E-03
  rms(prec ) = 0.42417E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  3.5974  2.2861  1.2730  1.2730  1.3637  1.3637  0.9359  0.9359  0.1260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825300.03494755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20999413
  PAW double counting   =     43355.49714767   -43455.58476849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5223.26964941
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69864237 eV

  energy without entropy =     -959.69864237  energy(sigma->0) =     -959.69864237


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




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


    POTLOK:  cpu time      1.7013: real time      1.7107
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time    448.6661: real time    452.4312
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.268353;  480.000000 electrons
         Band energy:-0.522319E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0801: real time      0.0804
    CHARGE:  cpu time     12.2663: real time     12.3487
    MIXING:  cpu time      0.0652: real time      0.0655
    --------------------------------------------
      LOOP:  cpu time    462.7961: real time    466.6538

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.2367226E-05  (-0.1820640E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179111 magnetization 

 Broyden mixing:
  rms(total) = 0.34931E-03    rms(broyden)= 0.34930E-03
  rms(prec ) = 0.44210E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3911
  3.8273  2.3538  1.3799  1.3799  1.2636  1.2636  0.9370  0.9370  0.2741  0.2951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825300.11003382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20997467
  PAW double counting   =     43355.50302363   -43455.59064207
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5223.19454843
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69864474 eV

  energy without entropy =     -959.69864474  energy(sigma->0) =     -959.69864474


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




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


    POTLOK:  cpu time      1.6993: real time      1.7081
    SETDIJ:  cpu time      0.0351: real time      0.0353
     EDDAV:  cpu time    427.6400: real time    431.0761
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.268598;  480.000000 electrons
         Band energy:-0.522308E+04;  BLOECHL correction:   -0.000337
       DOS:  cpu time      0.0810: real time      0.0813
    CHARGE:  cpu time     12.2349: real time     12.3117
    MIXING:  cpu time      0.0624: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    441.7528: real time    445.2752

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.2976180E-05  (-0.7261038E-08)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179122 magnetization 

 Broyden mixing:
  rms(total) = 0.40691E-03    rms(broyden)= 0.40691E-03
  rms(prec ) = 0.48638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4040
  3.7910  2.3702  1.3756  1.3756  1.1778  1.1778  0.9346  0.9346  0.9610  0.9610
  0.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825300.22266092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20999497
  PAW double counting   =     43355.50195801   -43455.58958471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5223.08193634
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69864772 eV

  energy without entropy =     -959.69864772  energy(sigma->0) =     -959.69864772


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




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


    POTLOK:  cpu time      1.6956: real time      1.7143
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time    540.6748: real time    545.0605
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.269661;  480.000000 electrons
         Band energy:-0.522258E+04;  BLOECHL correction:   -0.000338
       DOS:  cpu time      0.0797: real time      0.0801
    CHARGE:  cpu time     12.2490: real time     12.3475
    MIXING:  cpu time      0.0652: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time    554.7768: real time    559.2804

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.1387207E-04  (-0.3421439E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179140 magnetization 

 Broyden mixing:
  rms(total) = 0.34510E-03    rms(broyden)= 0.34509E-03
  rms(prec ) = 0.42213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6639
  5.5837  2.6542  1.7523  1.7523  1.2377  1.2377  1.3453  1.3453  0.9403  0.9403
  0.7071  0.4712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825300.72429307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20991536
  PAW double counting   =     43355.49162322   -43455.57919701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5222.58029138
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69866159 eV

  energy without entropy =     -959.69866159  energy(sigma->0) =     -959.69866159


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




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


    POTLOK:  cpu time      1.7060: real time      1.7148
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time    577.3910: real time    582.1362
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.272468;  480.000000 electrons
         Band energy:-0.522127E+04;  BLOECHL correction:   -0.000338
       DOS:  cpu time      0.0789: real time      0.0792
    CHARGE:  cpu time     12.2758: real time     12.3462
    MIXING:  cpu time      0.0674: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    591.5354: real time    596.3605

 eigenvalue-minimisations  :  6616
 total energy-change (2. order) :-0.3146879E-04  (-0.3960161E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179098 magnetization 

 Broyden mixing:
  rms(total) = 0.88999E-03    rms(broyden)= 0.88999E-03
  rms(prec ) = 0.91201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7166
  7.6432  2.6081  1.6329  1.6329  1.5465  1.0434  1.0434  1.1813  0.9506  0.9506
  0.8240  0.8240  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825302.03949277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20995905
  PAW double counting   =     43355.50383455   -43455.59140698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5221.26516819
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69869306 eV

  energy without entropy =     -959.69869306  energy(sigma->0) =     -959.69869306


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




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


    POTLOK:  cpu time      1.7096: real time      1.7201
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time    507.1210: real time    511.1202
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.272805;  480.000000 electrons
         Band energy:-0.522111E+04;  BLOECHL correction:   -0.000338
       DOS:  cpu time      0.0789: real time      0.0792
    CHARGE:  cpu time     12.2616: real time     12.3354
    MIXING:  cpu time      0.0697: real time      0.0707
    --------------------------------------------
      LOOP:  cpu time    521.2534: real time    525.3383

 eigenvalue-minimisations  :  5608
 total energy-change (2. order) :-0.2373919E-05  (-0.2731742E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179071 magnetization 

 Broyden mixing:
  rms(total) = 0.71917E-03    rms(broyden)= 0.71917E-03
  rms(prec ) = 0.74465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5940
  7.6427  2.6080  1.6327  1.6327  1.5466  1.0437  1.0437  1.1811  0.9506  0.9506
  0.8240  0.8240  0.4346  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825302.19771850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20998760
  PAW double counting   =     43355.49237766   -43455.57996018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5221.10696329
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69869543 eV

  energy without entropy =     -959.69869543  energy(sigma->0) =     -959.69869543


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




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


    POTLOK:  cpu time      1.7095: real time      1.7200
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    432.7868: real time    436.2665
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.272805;  480.000000 electrons
         Band energy:-0.522111E+04;  BLOECHL correction:   -0.000338
       DOS:  cpu time      0.0798: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    434.5869: real time    438.0778

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) :-0.9022187E-07  (-0.1623305E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.2179071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.94514816
  Ewald energy   TEWEN  =    807303.41768035
  -Hartree energ DENC   =   -825302.19765992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20998489
  PAW double counting   =     43355.49215430   -43455.57973697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5221.10701910
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.69869552 eV

  energy without entropy =     -959.69869552  energy(sigma->0) =     -959.69869552


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




 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 -58.1424       2 -58.1600       3 -58.1615       4 -58.1605       5 -58.1613
       6 -58.1468       7 -58.1607       8 -58.1604       9 -58.1585      10 -58.1606
      11 -58.1593      12 -58.1591      13 -58.1584      14 -58.1585      15 -58.1604
      16 -58.1595      17 -58.1591      18 -58.1589      19 -58.1599      20 -58.1594
      21 -58.1600      22 -58.1585      23 -58.1596      24 -58.1605      25 -58.1606
      26 -58.1599      27 -58.1618      28 -58.1613      29 -58.1605      30 -58.1584
      31 -58.1618      32 -58.1587      33 -58.1589      34 -58.1602      35 -58.1584
      36 -58.1473      37 -58.1589      38 -58.1508      39 -58.1612      40 -58.1593
      41 -58.1577      42 -58.1611      43 -58.1573      44 -58.1419      45 -58.1575
      46 -58.1593      47 -58.1575      48 -58.1507      49 -41.8312      50 -41.8336
      51 -41.8294      52 -41.8307      53 -41.8301      54 -41.8317      55 -41.8310
      56 -41.8300      57 -41.8314      58 -41.8297      59 -41.8432      60 -41.8317
      61 -41.8325      62 -41.8431      63 -41.8269      64 -41.8662      65 -41.8330
      66 -41.8325      67 -41.8299      68 -41.8470      69 -41.8289      70 -41.8286
      71 -41.8326      72 -41.8325      73 -41.8318      74 -41.8333      75 -41.8465
      76 -41.8302      77 -41.8307      78 -41.8324      79 -41.8330      80 -41.8303
      81 -41.8272      82 -41.8290      83 -41.8657      84 -41.8315      85 -41.8318
      86 -41.8309      87 -41.8293      88 -41.8320      89 -41.8299      90 -41.8296
      91 -41.8310      92 -41.8299      93 -41.8333      94 -41.8305      95 -41.8327
      96 -41.8318      97 -71.7497      98 -71.7489      99 -71.7499     100 -71.7489
     101 -71.7489     102 -71.7490     103 -71.7512     104 -71.7475     105 -71.7591
     106 -71.7507     107 -71.7497     108 -71.7494     109 -71.7503     110 -71.7517
     111 -71.7504     112 -71.7513     113 -71.7497     114 -71.7514     115 -71.7493
     116 -71.7508     117 -71.7505     118 -71.7491     119 -71.7479     120 -71.7488
     121 -71.7517     122 -71.7472     123 -71.7595     124 -71.7480     125 -71.7515
     126 -71.7511     127 -71.7506     128 -71.7520     129 -71.7509     130 -71.7515
     131 -71.7509     132 -71.7507     133 -71.7503     134 -71.7497     135 -71.7502
     136 -71.7492     137 -71.7532     138 -71.7487     139 -71.7487     140 -71.7493
     141 -71.7495     142 -71.7509     143 -71.7520     144 -71.7531
 
 
 
 E-fermi :   0.2728     XC(G=0):  -4.1675     alpha+bet : -2.8831

 Fermi energy:         0.2728047870

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0648      2.00000
      2     -21.0606      2.00000
      3     -21.0523      2.00000
      4     -21.0430      2.00000
      5     -21.0310      2.00000
      6     -21.0174      2.00000
      7     -21.0025      2.00000
      8     -20.9867      2.00000
      9     -20.9707      2.00000
     10     -20.9549      2.00000
     11     -20.9468      2.00000
     12     -20.9467      2.00000
     13     -20.9439      2.00000
     14     -20.9438      2.00000
     15     -20.9400      2.00000
     16     -20.9378      2.00000
     17     -20.9377      2.00000
     18     -20.9321      2.00000
     19     -20.9313      2.00000
     20     -20.9260      2.00000
     21     -20.9241      2.00000
     22     -20.9222      2.00000
     23     -20.9157      2.00000
     24     -20.9149      2.00000
     25     -20.9110      2.00000
     26     -20.9066      2.00000
     27     -20.9046      2.00000
     28     -20.9001      2.00000
     29     -20.8968      2.00000
     30     -20.8954      2.00000
     31     -20.8913      2.00000
     32     -20.8876      2.00000
     33     -20.8864      2.00000
     34     -20.8838      2.00000
     35     -20.8806      2.00000
     36     -20.8794      2.00000
     37     -20.8790      2.00000
     38     -20.8770      2.00000
     39     -20.8763      2.00000
     40     -20.8720      2.00000
     41     -20.8610      2.00000
     42     -20.8495      2.00000
     43     -20.8386      2.00000
     44     -20.8288      2.00000
     45     -20.8207      2.00000
     46     -20.8134      2.00000
     47     -20.8095      2.00000
     48     -20.8067      2.00000
     49     -12.0737      2.00000
     50     -12.0736      2.00000
     51     -12.0715      2.00000
     52     -12.0705      2.00000
     53     -12.0683      2.00000
     54     -12.0656      2.00000
     55     -12.0617      2.00000
     56     -12.0566      2.00000
     57     -12.0505      2.00000
     58     -12.0436      2.00000
     59     -12.0364      2.00000
     60     -12.0297      2.00000
     61     -12.0260      2.00000
     62     -12.0259      2.00000
     63     -12.0253      2.00000
     64     -12.0252      2.00000
     65     -12.0247      2.00000
     66     -12.0232      2.00000
     67     -12.0226      2.00000
     68     -12.0224      2.00000
     69     -12.0220      2.00000
     70     -12.0199      2.00000
     71     -12.0198      2.00000
     72     -12.0193      2.00000
     73     -12.0191      2.00000
     74     -12.0184      2.00000
     75     -12.0167      2.00000
     76     -12.0163      2.00000
     77     -12.0143      2.00000
     78     -12.0136      2.00000
     79     -12.0127      2.00000
     80     -12.0124      2.00000
     81     -12.0122      2.00000
     82     -12.0120      2.00000
     83     -12.0115      2.00000
     84     -12.0108      2.00000
     85     -12.0089      2.00000
     86     -12.0082      2.00000
     87     -12.0054      2.00000
     88     -12.0047      2.00000
     89     -12.0008      2.00000
     90     -12.0006      2.00000
     91     -11.9961      2.00000
     92     -11.9955      2.00000
     93     -11.9934      2.00000
     94     -11.9929      2.00000
     95     -11.9908      2.00000
     96     -11.9907      2.00000
     97      -8.1685      2.00000
     98      -8.1684      2.00000
     99      -8.1601      2.00000
    100      -8.1599      2.00000
    101      -8.1462      2.00000
    102      -8.1452      2.00000
    103      -8.1309      2.00000
    104      -8.1303      2.00000
    105      -8.1163      2.00000
    106      -8.1152      2.00000
    107      -8.1013      2.00000
    108      -8.0937      2.00000
    109      -8.0935      2.00000
    110      -8.0872      2.00000
    111      -8.0869      2.00000
    112      -8.0861      2.00000
    113      -8.0859      2.00000
    114      -8.0856      2.00000
    115      -8.0750      2.00000
    116      -8.0746      2.00000
    117      -8.0733      2.00000
    118      -8.0728      2.00000
    119      -8.0708      2.00000
    120      -8.0606      2.00000
    121      -8.0601      2.00000
    122      -8.0578      2.00000
    123      -8.0546      2.00000
    124      -8.0544      2.00000
    125      -8.0466      2.00000
    126      -8.0465      2.00000
    127      -8.0461      2.00000
    128      -8.0388      2.00000
    129      -8.0375      2.00000
    130      -8.0369      2.00000
    131      -8.0361      2.00000
    132      -8.0342      2.00000
    133      -8.0336      2.00000
    134      -8.0266      2.00000
    135      -8.0153      2.00000
    136      -8.0099      2.00000
    137      -7.9986      2.00000
    138      -7.9772      2.00000
    139      -7.9526      2.00000
    140      -7.9278      2.00000
    141      -7.9052      2.00000
    142      -7.8851      2.00000
    143      -7.8712      2.00000
    144      -7.8620      2.00000
    145      -7.6846      2.00000
    146      -7.6836      2.00000
    147      -7.6327      2.00000
    148      -7.6293      2.00000
    149      -7.5560      2.00000
    150      -7.5498      2.00000
    151      -7.5472      2.00000
    152      -7.5189      2.00000
    153      -7.4812      2.00000
    154      -7.4623      2.00000
    155      -7.4544      2.00000
    156      -7.4445      2.00000
    157      -7.4178      2.00000
    158      -7.4094      2.00000
    159      -7.4092      2.00000
    160      -7.4053      2.00000
    161      -7.4051      2.00000
    162      -7.4047      2.00000
    163      -7.3996      2.00000
    164      -7.3942      2.00000
    165      -7.3844      2.00000
    166      -7.3701      2.00000
    167      -7.3563      2.00000
    168      -7.3523      2.00000
    169      -7.3446      2.00000
    170      -7.3268      2.00000
    171      -7.2982      2.00000
    172      -7.2649      2.00000
    173      -7.2434      2.00000
    174      -7.2294      2.00000
    175      -7.2260      2.00000
    176      -7.1838      2.00000
    177      -7.1383      2.00000
    178      -7.1300      2.00000
    179      -7.1275      2.00000
    180      -7.1168      2.00000
    181      -7.1096      2.00000
    182      -7.0976      2.00000
    183      -7.0878      2.00000
    184      -7.0609      2.00000
    185      -7.0351      2.00000
    186      -7.0244      2.00000
    187      -6.9958      2.00000
    188      -6.9958      2.00000
    189      -6.9710      2.00000
    190      -6.9461      2.00000
    191      -6.9055      2.00000
    192      -6.8657      2.00000
    193      -6.8624      2.00000
    194      -6.8539      2.00000
    195      -6.8478      2.00000
    196      -6.7909      2.00000
    197      -6.7645      2.00000
    198      -6.7592      2.00000
    199      -6.7465      2.00000
    200      -6.7328      2.00000
    201      -6.6839      2.00000
    202      -6.6635      2.00000
    203      -6.6564      2.00000
    204      -6.6405      2.00000
    205      -6.6296      2.00000
    206      -6.5808      2.00000
    207      -6.5747      2.00000
    208      -6.5623      2.00000
    209      -6.5458      2.00000
    210      -6.5360      2.00000
    211      -6.4986      2.00000
    212      -6.4887      2.00000
    213      -6.4797      2.00000
    214      -6.4660      2.00000
    215      -6.4609      2.00000
    216      -6.4293      2.00000
    217      -6.4187      2.00000
    218      -6.4103      2.00000
    219      -6.4038      2.00000
    220      -6.4020      2.00000
    221      -6.3796      2.00000
    222      -6.3648      2.00000
    223      -6.3605      2.00000
    224      -6.3591      2.00000
    225      -6.3545      2.00000
    226      -6.3450      2.00000
    227      -6.3448      2.00000
    228      -6.3325      2.00000
    229      -6.3227      2.00000
    230      -6.3174      2.00000
    231      -6.3150      2.00000
    232      -6.3148      2.00000
    233      -6.3090      2.00000
    234      -6.3039      2.00000
    235      -6.2991      2.00000
    236      -6.2924      2.00000
    237      -6.2909      2.00000
    238      -6.2902      2.00000
    239      -6.2840      2.00000
    240      -6.2735      2.00000
    241       0.8711      0.00000
    242       0.8712      0.00000
    243       0.9097      0.00000
    244       0.9099      0.00000
    245       0.9738      0.00000
    246       0.9740      0.00000
    247       1.0378      0.00000
    248       1.0526      0.00000
    249       1.0565      0.00000
    250       1.0597      0.00000
    251       1.0760      0.00000
    252       1.0927      0.00000
    253       1.0930      0.00000
    254       1.0960      0.00000
    255       1.1003      0.00000
    256       1.1009      0.00000
    257       1.1128      0.00000
    258       1.1129      0.00000
    259       1.1149      0.00000
    260       1.1233      0.00000
    261       1.1239      0.00000
    262       1.1252      0.00000
    263       1.1403      0.00000
    264       1.1562      0.00000
    265       1.1664      0.00000
    266       1.1714      0.00000
    267       1.1936      0.00000
    268       1.2324      0.00000
    269       1.2708      0.00000
    270       1.2870      0.00000
    271       1.2894      0.00000
    272       1.3268      0.00000
    273       1.3796      0.00000
    274       1.3992      0.00000
    275       1.4215      0.00000
    276       1.4376      0.00000
    277       1.4784      0.00000
    278       1.5051      0.00000
    279       1.5192      0.00000
    280       1.5357      0.00000
    281       1.5400      0.00000
    282       1.5523      0.00000
    283       1.5730      0.00000
    284       1.6110      0.00000
    285       1.6149      0.00000
    286       1.6658      0.00000
    287       1.7258      0.00000
    288       1.7621      0.00000
    289       1.8020      0.00000
    290       1.8306      0.00000
    291       1.8441      0.00000
    292       1.8739      0.00000
    293       1.8833      0.00000
    294       1.9183      0.00000
    295       1.9356      0.00000
    296       1.9515      0.00000
    297       1.9728      0.00000
    298       2.0012      0.00000
    299       2.0151      0.00000
    300       2.0757      0.00000
    301       2.0791      0.00000
    302       2.0865      0.00000
    303       2.0922      0.00000
    304       2.1383      0.00000
    305       2.1387      0.00000
    306       2.1791      0.00000
    307       2.1968      0.00000
    308       2.2008      0.00000
    309       2.2395      0.00000
    310       2.2498      0.00000
    311       2.2714      0.00000
    312       2.3015      0.00000
    313       2.3110      0.00000
    314       2.3217      0.00000
    315       2.3567      0.00000
    316       2.3758      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0583      2.00000
      2     -21.0541      2.00000
      3     -21.0460      2.00000
      4     -21.0369      2.00000
      5     -21.0251      2.00000
      6     -21.0118      2.00000
      7     -20.9972      2.00000
      8     -20.9820      2.00000
      9     -20.9789      2.00000
     10     -20.9757      2.00000
     11     -20.9691      2.00000
     12     -20.9666      2.00000
     13     -20.9619      2.00000
     14     -20.9537      2.00000
     15     -20.9504      2.00000
     16     -20.9431      2.00000
     17     -20.9367      2.00000
     18     -20.9316      2.00000
     19     -20.9242      2.00000
     20     -20.9209      2.00000
     21     -20.9199      2.00000
     22     -20.9182      2.00000
     23     -20.9130      2.00000
     24     -20.9120      2.00000
     25     -20.9100      2.00000
     26     -20.9069      2.00000
     27     -20.9015      2.00000
     28     -20.9014      2.00000
     29     -20.8991      2.00000
     30     -20.8964      2.00000
     31     -20.8948      2.00000
     32     -20.8917      2.00000
     33     -20.8872      2.00000
     34     -20.8831      2.00000
     35     -20.8758      2.00000
     36     -20.8744      2.00000
     37     -20.8677      2.00000
     38     -20.8641      2.00000
     39     -20.8604      2.00000
     40     -20.8582      2.00000
     41     -20.8557      2.00000
     42     -20.8515      2.00000
     43     -20.8412      2.00000
     44     -20.8317      2.00000
     45     -20.8237      2.00000
     46     -20.8166      2.00000
     47     -20.8127      2.00000
     48     -20.8100      2.00000
     49     -12.0741      2.00000
     50     -12.0734      2.00000
     51     -12.0709      2.00000
     52     -12.0696      2.00000
     53     -12.0672      2.00000
     54     -12.0643      2.00000
     55     -12.0605      2.00000
     56     -12.0556      2.00000
     57     -12.0499      2.00000
     58     -12.0450      2.00000
     59     -12.0441      2.00000
     60     -12.0437      2.00000
     61     -12.0414      2.00000
     62     -12.0398      2.00000
     63     -12.0386      2.00000
     64     -12.0361      2.00000
     65     -12.0352      2.00000
     66     -12.0335      2.00000
     67     -12.0310      2.00000
     68     -12.0299      2.00000
     69     -12.0273      2.00000
     70     -12.0253      2.00000
     71     -12.0228      2.00000
     72     -12.0207      2.00000
     73     -12.0175      2.00000
     74     -12.0168      2.00000
     75     -12.0148      2.00000
     76     -12.0134      2.00000
     77     -12.0121      2.00000
     78     -12.0105      2.00000
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     80     -12.0072      2.00000
     81     -12.0045      2.00000
     82     -12.0031      2.00000
     83     -12.0013      2.00000
     84     -12.0001      2.00000
     85     -11.9995      2.00000
     86     -11.9986      2.00000
     87     -11.9976      2.00000
     88     -11.9973      2.00000
     89     -11.9964      2.00000
     90     -11.9959      2.00000
     91     -11.9932      2.00000
     92     -11.9924      2.00000
     93     -11.9913      2.00000
     94     -11.9898      2.00000
     95     -11.9859      2.00000
     96     -11.9828      2.00000
     97      -8.2020      2.00000
     98      -8.1916      2.00000
     99      -8.1742      2.00000
    100      -8.1544      2.00000
    101      -8.1354      2.00000
    102      -8.1330      2.00000
    103      -8.1254      2.00000
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    136      -7.9931      2.00000
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    167      -7.2961      2.00000
    168      -7.2791      2.00000
    169      -7.2717      2.00000
    170      -7.2261      2.00000
    171      -7.1878      2.00000
    172      -7.1819      2.00000
    173      -7.1642      2.00000
    174      -7.1537      2.00000
    175      -7.1415      2.00000
    176      -7.1343      2.00000
    177      -7.1212      2.00000
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    180      -7.0908      2.00000
    181      -7.0701      2.00000
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    184      -7.0386      2.00000
    185      -7.0230      2.00000
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    187      -6.9773      2.00000
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    190      -6.9300      2.00000
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    192      -6.8826      2.00000
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    194      -6.8425      2.00000
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    200      -6.7095      2.00000
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    204      -6.6285      2.00000
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    212      -6.4960      2.00000
    213      -6.4837      2.00000
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    216      -6.4596      2.00000
    217      -6.4377      2.00000
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    220      -6.4164      2.00000
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    230      -6.3193      2.00000
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    238      -6.2900      2.00000
    239      -6.2885      2.00000
    240      -6.2851      2.00000
    241       0.7901      0.00000
    242       0.8302      0.00000
    243       0.8695      0.00000
    244       0.8826      0.00000
    245       0.8966      0.00000
    246       0.9053      0.00000
    247       0.9339      0.00000
    248       0.9694      0.00000
    249       0.9728      0.00000
    250       0.9849      0.00000
    251       1.0088      0.00000
    252       1.0105      0.00000
    253       1.0504      0.00000
    254       1.0637      0.00000
    255       1.0710      0.00000
    256       1.0789      0.00000
    257       1.0874      0.00000
    258       1.0921      0.00000
    259       1.0997      0.00000
    260       1.1244      0.00000
    261       1.1553      0.00000
    262       1.1705      0.00000
    263       1.2106      0.00000
    264       1.2240      0.00000
    265       1.2594      0.00000
    266       1.2694      0.00000
    267       1.3131      0.00000
    268       1.3436      0.00000
    269       1.3491      0.00000
    270       1.3722      0.00000
    271       1.3807      0.00000
    272       1.4070      0.00000
    273       1.4400      0.00000
    274       1.4765      0.00000
    275       1.4859      0.00000
    276       1.5048      0.00000
    277       1.5147      0.00000
    278       1.5346      0.00000
    279       1.5520      0.00000
    280       1.5728      0.00000
    281       1.5898      0.00000
    282       1.6011      0.00000
    283       1.6269      0.00000
    284       1.6422      0.00000
    285       1.6482      0.00000
    286       1.6770      0.00000
    287       1.7005      0.00000
    288       1.7031      0.00000
    289       1.7432      0.00000
    290       1.7589      0.00000
    291       1.7988      0.00000
    292       1.8218      0.00000
    293       1.8590      0.00000
    294       1.9013      0.00000
    295       1.9288      0.00000
    296       1.9547      0.00000
    297       2.0059      0.00000
    298       2.0137      0.00000
    299       2.0667      0.00000
    300       2.0909      0.00000
    301       2.0954      0.00000
    302       2.1070      0.00000
    303       2.1258      0.00000
    304       2.1470      0.00000
    305       2.1791      0.00000
    306       2.1952      0.00000
    307       2.2080      0.00000
    308       2.2165      0.00000
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    310       2.2426      0.00000
    311       2.2850      0.00000
    312       2.2894      0.00000
    313       2.3231      0.00000
    314       2.3323      0.00000
    315       2.3572      0.00000
    316       2.3692      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0396      2.00000
      2     -21.0356      2.00000
      3     -21.0279      2.00000
      4     -21.0194      2.00000
      5     -21.0117      2.00000
      6     -21.0086      2.00000
      7     -21.0078      2.00000
      8     -21.0010      2.00000
      9     -20.9959      2.00000
     10     -20.9930      2.00000
     11     -20.9836      2.00000
     12     -20.9815      2.00000
     13     -20.9720      2.00000
     14     -20.9674      2.00000
     15     -20.9598      2.00000
     16     -20.9530      2.00000
     17     -20.9472      2.00000
     18     -20.9392      2.00000
     19     -20.9341      2.00000
     20     -20.9273      2.00000
     21     -20.9215      2.00000
     22     -20.9164      2.00000
     23     -20.9121      2.00000
     24     -20.9078      2.00000
     25     -20.9062      2.00000
     26     -20.9053      2.00000
     27     -20.9037      2.00000
     28     -20.9022      2.00000
     29     -20.8984      2.00000
     30     -20.8929      2.00000
     31     -20.8894      2.00000
     32     -20.8852      2.00000
     33     -20.8790      2.00000
     34     -20.8746      2.00000
     35     -20.8699      2.00000
     36     -20.8638      2.00000
     37     -20.8603      2.00000
     38     -20.8546      2.00000
     39     -20.8507      2.00000
     40     -20.8471      2.00000
     41     -20.8422      2.00000
     42     -20.8397      2.00000
     43     -20.8379      2.00000
     44     -20.8355      2.00000
     45     -20.8327      2.00000
     46     -20.8259      2.00000
     47     -20.8223      2.00000
     48     -20.8198      2.00000
     49     -12.0714      2.00000
     50     -12.0704      2.00000
     51     -12.0676      2.00000
     52     -12.0659      2.00000
     53     -12.0632      2.00000
     54     -12.0617      2.00000
     55     -12.0609      2.00000
     56     -12.0602      2.00000
     57     -12.0577      2.00000
     58     -12.0572      2.00000
     59     -12.0555      2.00000
     60     -12.0535      2.00000
     61     -12.0525      2.00000
     62     -12.0500      2.00000
     63     -12.0480      2.00000
     64     -12.0464      2.00000
     65     -12.0432      2.00000
     66     -12.0414      2.00000
     67     -12.0381      2.00000
     68     -12.0353      2.00000
     69     -12.0320      2.00000
     70     -12.0292      2.00000
     71     -12.0251      2.00000
     72     -12.0233      2.00000
     73     -12.0182      2.00000
     74     -12.0173      2.00000
     75     -12.0139      2.00000
     76     -12.0105      2.00000
     77     -12.0092      2.00000
     78     -12.0078      2.00000
     79     -12.0057      2.00000
     80     -12.0037      2.00000
     81     -12.0020      2.00000
     82     -12.0009      2.00000
     83     -12.0002      2.00000
     84     -11.9986      2.00000
     85     -11.9963      2.00000
     86     -11.9940      2.00000
     87     -11.9928      2.00000
     88     -11.9905      2.00000
     89     -11.9873      2.00000
     90     -11.9855      2.00000
     91     -11.9842      2.00000
     92     -11.9810      2.00000
     93     -11.9807      2.00000
     94     -11.9794      2.00000
     95     -11.9778      2.00000
     96     -11.9775      2.00000
     97      -8.2055      2.00000
     98      -8.1943      2.00000
     99      -8.1801      2.00000
    100      -8.1756      2.00000
    101      -8.1686      2.00000
    102      -8.1546      2.00000
    103      -8.1499      2.00000
    104      -8.1327      2.00000
    105      -8.1301      2.00000
    106      -8.1191      2.00000
    107      -8.1178      2.00000
    108      -8.1154      2.00000
    109      -8.1145      2.00000
    110      -8.1128      2.00000
    111      -8.1074      2.00000
    112      -8.1014      2.00000
    113      -8.0914      2.00000
    114      -8.0854      2.00000
    115      -8.0721      2.00000
    116      -8.0644      2.00000
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    120      -8.0333      2.00000
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    122      -8.0283      2.00000
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    125      -8.0130      2.00000
    126      -8.0059      2.00000
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    128      -7.9996      2.00000
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    130      -7.9860      2.00000
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    140      -7.9461      2.00000
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    144      -7.9055      2.00000
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    150      -7.7153      2.00000
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    159      -7.4766      2.00000
    160      -7.4693      2.00000
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    167      -7.3269      2.00000
    168      -7.3086      2.00000
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    170      -7.2489      2.00000
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    172      -7.1830      2.00000
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    176      -7.0898      2.00000
    177      -7.0683      2.00000
    178      -7.0596      2.00000
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    180      -7.0178      2.00000
    181      -6.9865      2.00000
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    183      -6.9601      2.00000
    184      -6.9443      2.00000
    185      -6.9383      2.00000
    186      -6.9157      2.00000
    187      -6.8946      2.00000
    188      -6.8810      2.00000
    189      -6.8707      2.00000
    190      -6.8652      2.00000
    191      -6.8428      2.00000
    192      -6.8279      2.00000
    193      -6.8169      2.00000
    194      -6.8080      2.00000
    195      -6.7896      2.00000
    196      -6.7645      2.00000
    197      -6.7604      2.00000
    198      -6.7368      2.00000
    199      -6.7217      2.00000
    200      -6.7147      2.00000
    201      -6.7080      2.00000
    202      -6.6837      2.00000
    203      -6.6655      2.00000
    204      -6.6613      2.00000
    205      -6.6464      2.00000
    206      -6.6267      2.00000
    207      -6.6232      2.00000
    208      -6.6023      2.00000
    209      -6.5799      2.00000
    210      -6.5644      2.00000
    211      -6.5537      2.00000
    212      -6.5392      2.00000
    213      -6.5324      2.00000
    214      -6.5181      2.00000
    215      -6.5026      2.00000
    216      -6.4915      2.00000
    217      -6.4844      2.00000
    218      -6.4778      2.00000
    219      -6.4512      2.00000
    220      -6.4260      2.00000
    221      -6.4177      2.00000
    222      -6.4102      2.00000
    223      -6.3934      2.00000
    224      -6.3811      2.00000
    225      -6.3689      2.00000
    226      -6.3630      2.00000
    227      -6.3593      2.00000
    228      -6.3543      2.00000
    229      -6.3409      2.00000
    230      -6.3264      2.00000
    231      -6.3243      2.00000
    232      -6.3222      2.00000
    233      -6.3151      2.00000
    234      -6.3090      2.00000
    235      -6.2995      2.00000
    236      -6.2967      2.00000
    237      -6.2965      2.00000
    238      -6.2906      2.00000
    239      -6.2891      2.00000
    240      -6.2838      2.00000
    241       0.7459      0.00000
    242       0.7474      0.00000
    243       0.7625      0.00000
    244       0.7867      0.00000
    245       0.7887      0.00000
    246       0.8226      0.00000
    247       0.8544      0.00000
    248       0.8656      0.00000
    249       0.9156      0.00000
    250       0.9445      0.00000
    251       0.9719      0.00000
    252       1.0327      0.00000
    253       1.0551      0.00000
    254       1.0664      0.00000
    255       1.0953      0.00000
    256       1.1006      0.00000
    257       1.1027      0.00000
    258       1.1284      0.00000
    259       1.1543      0.00000
    260       1.1564      0.00000
    261       1.1690      0.00000
    262       1.1898      0.00000
    263       1.2001      0.00000
    264       1.2332      0.00000
    265       1.2492      0.00000
    266       1.3084      0.00000
    267       1.3275      0.00000
    268       1.3319      0.00000
    269       1.3806      0.00000
    270       1.4386      0.00000
    271       1.4446      0.00000
    272       1.4623      0.00000
    273       1.4741      0.00000
    274       1.4996      0.00000
    275       1.5357      0.00000
    276       1.5498      0.00000
    277       1.5804      0.00000
    278       1.5964      0.00000
    279       1.6305      0.00000
    280       1.6347      0.00000
    281       1.6550      0.00000
    282       1.6899      0.00000
    283       1.7130      0.00000
    284       1.7194      0.00000
    285       1.7480      0.00000
    286       1.7621      0.00000
    287       1.7807      0.00000
    288       1.8024      0.00000
    289       1.8137      0.00000
    290       1.8499      0.00000
    291       1.8615      0.00000
    292       1.8728      0.00000
    293       1.8987      0.00000
    294       1.9077      0.00000
    295       1.9362      0.00000
    296       1.9578      0.00000
    297       1.9692      0.00000
    298       1.9891      0.00000
    299       1.9941      0.00000
    300       2.0231      0.00000
    301       2.0477      0.00000
    302       2.0768      0.00000
    303       2.0915      0.00000
    304       2.1415      0.00000
    305       2.1499      0.00000
    306       2.1568      0.00000
    307       2.2041      0.00000
    308       2.2217      0.00000
    309       2.2401      0.00000
    310       2.2521      0.00000
    311       2.2806      0.00000
    312       2.2931      0.00000
    313       2.3081      0.00000
    314       2.3274      0.00000
    315       2.3465      0.00000
    316       2.3736      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0231      2.00000
      2     -21.0195      2.00000
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    274       1.0954      0.00000
    275       1.1187      0.00000
    276       1.1223      0.00000
    277       1.1411      0.00000
    278       1.1595      0.00000
    279       1.1727      0.00000
    280       1.2086      0.00000
    281       1.2616      0.00000
    282       1.2629      0.00000
    283       1.2831      0.00000
    284       1.2962      0.00000
    285       1.3024      0.00000
    286       1.3147      0.00000
    287       1.3467      0.00000
    288       1.3565      0.00000
    289       1.3696      0.00000
    290       1.3895      0.00000
    291       1.4166      0.00000
    292       1.4359      0.00000
    293       1.4490      0.00000
    294       1.4812      0.00000
    295       1.4904      0.00000
    296       1.5236      0.00000
    297       1.5392      0.00000
    298       1.5785      0.00000
    299       1.6084      0.00000
    300       1.6322      0.00000
    301       1.6386      0.00000
    302       1.6561      0.00000
    303       1.6773      0.00000
    304       1.6909      0.00000
    305       1.7259      0.00000
    306       1.7396      0.00000
    307       1.7421      0.00000
    308       1.7537      0.00000
    309       1.7794      0.00000
    310       1.8158      0.00000
    311       1.8256      0.00000
    312       1.8458      0.00000
    313       1.8605      0.00000
    314       1.8810      0.00000
    315       1.8996      0.00000
    316       1.9134      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.0013      2.00000
      2     -20.9980      2.00000
      3     -20.9913      2.00000
      4     -20.9841      2.00000
      5     -20.9773      2.00000
      6     -20.9749      2.00000
      7     -20.9741      2.00000
      8     -20.9682      2.00000
      9     -20.9641      2.00000
     10     -20.9617      2.00000
     11     -20.9534      2.00000
     12     -20.9523      2.00000
     13     -20.9437      2.00000
     14     -20.9405      2.00000
     15     -20.9334      2.00000
     16     -20.9283      2.00000
     17     -20.9230      2.00000
     18     -20.9163      2.00000
     19     -20.9125      2.00000
     20     -20.9060      2.00000
     21     -20.9019      2.00000
     22     -20.8975      2.00000
     23     -20.8931      2.00000
     24     -20.8895      2.00000
     25     -20.8880      2.00000
     26     -20.8877      2.00000
     27     -20.8862      2.00000
     28     -20.8859      2.00000
     29     -20.8816      2.00000
     30     -20.8774      2.00000
     31     -20.8767      2.00000
     32     -20.8714      2.00000
     33     -20.8671      2.00000
     34     -20.8643      2.00000
     35     -20.8594      2.00000
     36     -20.8557      2.00000
     37     -20.8522      2.00000
     38     -20.8480      2.00000
     39     -20.8451      2.00000
     40     -20.8419      2.00000
     41     -20.8385      2.00000
     42     -20.8360      2.00000
     43     -20.8350      2.00000
     44     -20.8332      2.00000
     45     -20.8312      2.00000
     46     -20.8259      2.00000
     47     -20.8234      2.00000
     48     -20.8217      2.00000
     49     -12.3284      2.00000
     50     -12.3268      2.00000
     51     -12.3251      2.00000
     52     -12.3237      2.00000
     53     -12.3230      2.00000
     54     -12.3208      2.00000
     55     -12.3193      2.00000
     56     -12.3175      2.00000
     57     -12.3159      2.00000
     58     -12.3131      2.00000
     59     -12.3123      2.00000
     60     -12.3091      2.00000
     61     -12.3080      2.00000
     62     -12.3060      2.00000
     63     -12.3035      2.00000
     64     -12.3024      2.00000
     65     -12.3006      2.00000
     66     -12.2978      2.00000
     67     -12.2973      2.00000
     68     -12.2949      2.00000
     69     -12.2926      2.00000
     70     -12.2917      2.00000
     71     -12.2884      2.00000
     72     -12.2881      2.00000
     73     -12.2850      2.00000
     74     -12.2836      2.00000
     75     -12.2821      2.00000
     76     -12.2795      2.00000
     77     -12.2782      2.00000
     78     -12.2770      2.00000
     79     -12.2746      2.00000
     80     -12.2722      2.00000
     81     -12.2718      2.00000
     82     -12.2691      2.00000
     83     -12.2654      2.00000
     84     -12.2649      2.00000
     85     -12.2611      2.00000
     86     -12.2578      2.00000
     87     -12.2563      2.00000
     88     -12.2514      2.00000
     89     -12.2511      2.00000
     90     -12.2469      2.00000
     91     -12.2444      2.00000
     92     -12.2421      2.00000
     93     -12.2406      2.00000
     94     -12.2398      2.00000
     95     -12.2377      2.00000
     96     -12.2375      2.00000
     97      -7.7790      2.00000
     98      -7.7677      2.00000
     99      -7.7592      2.00000
    100      -7.7487      2.00000
    101      -7.7470      2.00000
    102      -7.7266      2.00000
    103      -7.7260      2.00000
    104      -7.7027      2.00000
    105      -7.6997      2.00000
    106      -7.6825      2.00000
    107      -7.6774      2.00000
    108      -7.6769      2.00000
    109      -7.6767      2.00000
    110      -7.6740      2.00000
    111      -7.6726      2.00000
    112      -7.6697      2.00000
    113      -7.6689      2.00000
    114      -7.6669      2.00000
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    116      -7.6627      2.00000
    117      -7.6613      2.00000
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    120      -7.6574      2.00000
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    123      -7.6507      2.00000
    124      -7.6459      2.00000
    125      -7.6440      2.00000
    126      -7.6372      2.00000
    127      -7.6305      2.00000
    128      -7.6255      2.00000
    129      -7.6205      2.00000
    130      -7.6124      2.00000
    131      -7.6046      2.00000
    132      -7.6008      2.00000
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    134      -7.5860      2.00000
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    138      -7.5628      2.00000
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    140      -7.5495      2.00000
    141      -7.5492      2.00000
    142      -7.5330      2.00000
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    150      -7.4753      2.00000
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    194      -6.7557      2.00000
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    203      -6.6535      2.00000
    204      -6.6424      2.00000
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    206      -6.6130      2.00000
    207      -6.6078      2.00000
    208      -6.5904      2.00000
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    210      -6.5710      2.00000
    211      -6.5578      2.00000
    212      -6.5504      2.00000
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    214      -6.5341      2.00000
    215      -6.5311      2.00000
    216      -6.5221      2.00000
    217      -6.5173      2.00000
    218      -6.5088      2.00000
    219      -6.4980      2.00000
    220      -6.4842      2.00000
    221      -6.4754      2.00000
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    224      -6.4513      2.00000
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    229      -6.4251      2.00000
    230      -6.4227      2.00000
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    232      -6.4136      2.00000
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    234      -6.4069      2.00000
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    236      -6.4009      2.00000
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    238      -6.3967      2.00000
    239      -6.3812      2.00000
    240      -6.3782      2.00000
    241       0.6069      0.00000
    242       0.6089      0.00000
    243       0.6193      0.00000
    244       0.6279      0.00000
    245       0.6378      0.00000
    246       0.6609      0.00000
    247       0.6651      0.00000
    248       0.6912      0.00000
    249       0.7151      0.00000
    250       0.7265      0.00000
    251       0.7662      0.00000
    252       0.7811      0.00000
    253       0.8099      0.00000
    254       0.8532      0.00000
    255       0.8637      0.00000
    256       0.8990      0.00000
    257       0.9157      0.00000
    258       0.9204      0.00000
    259       0.9244      0.00000
    260       0.9314      0.00000
    261       0.9378      0.00000
    262       0.9474      0.00000
    263       0.9524      0.00000
    264       0.9565      0.00000
    265       0.9645      0.00000
    266       0.9750      0.00000
    267       0.9909      0.00000
    268       1.0027      0.00000
    269       1.0278      0.00000
    270       1.0515      0.00000
    271       1.0645      0.00000
    272       1.0887      0.00000
    273       1.1173      0.00000
    274       1.1328      0.00000
    275       1.1557      0.00000
    276       1.1621      0.00000
    277       1.1686      0.00000
    278       1.1940      0.00000
    279       1.2169      0.00000
    280       1.2340      0.00000
    281       1.2536      0.00000
    282       1.2648      0.00000
    283       1.2979      0.00000
    284       1.3110      0.00000
    285       1.3258      0.00000
    286       1.3407      0.00000
    287       1.3771      0.00000
    288       1.3840      0.00000
    289       1.4010      0.00000
    290       1.4187      0.00000
    291       1.4363      0.00000
    292       1.4511      0.00000
    293       1.4733      0.00000
    294       1.4801      0.00000
    295       1.4888      0.00000
    296       1.5040      0.00000
    297       1.5272      0.00000
    298       1.5526      0.00000
    299       1.5576      0.00000
    300       1.6067      0.00000
    301       1.6221      0.00000
    302       1.6267      0.00000
    303       1.6633      0.00000
    304       1.6969      0.00000
    305       1.7155      0.00000
    306       1.7340      0.00000
    307       1.7623      0.00000
    308       1.7742      0.00000
    309       1.8141      0.00000
    310       1.8201      0.00000
    311       1.8347      0.00000
    312       1.8533      0.00000
    313       1.8607      0.00000
    314       1.8743      0.00000
    315       1.8929      0.00000
    316       1.9018      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9293      2.00000
      2     -20.9275      2.00000
      3     -20.9232      2.00000
      4     -20.9193      2.00000
      5     -20.9140      2.00000
      6     -20.9081      2.00000
      7     -20.9018      2.00000
      8     -20.8951      2.00000
      9     -20.8885      2.00000
     10     -20.8820      2.00000
     11     -20.8759      2.00000
     12     -20.8750      2.00000
     13     -20.8750      2.00000
     14     -20.8743      2.00000
     15     -20.8742      2.00000
     16     -20.8718      2.00000
     17     -20.8717      2.00000
     18     -20.8705      2.00000
     19     -20.8701      2.00000
     20     -20.8698      2.00000
     21     -20.8677      2.00000
     22     -20.8675      2.00000
     23     -20.8654      2.00000
     24     -20.8649      2.00000
     25     -20.8648      2.00000
     26     -20.8626      2.00000
     27     -20.8619      2.00000
     28     -20.8609      2.00000
     29     -20.8599      2.00000
     30     -20.8591      2.00000
     31     -20.8574      2.00000
     32     -20.8571      2.00000
     33     -20.8566      2.00000
     34     -20.8550      2.00000
     35     -20.8549      2.00000
     36     -20.8540      2.00000
     37     -20.8529      2.00000
     38     -20.8526      2.00000
     39     -20.8522      2.00000
     40     -20.8518      2.00000
     41     -20.8516      2.00000
     42     -20.8499      2.00000
     43     -20.8493      2.00000
     44     -20.8477      2.00000
     45     -20.8455      2.00000
     46     -20.8453      2.00000
     47     -20.8411      2.00000
     48     -20.8410      2.00000
     49     -12.6632      2.00000
     50     -12.6629      2.00000
     51     -12.6624      2.00000
     52     -12.6619      2.00000
     53     -12.6616      2.00000
     54     -12.6615      2.00000
     55     -12.6607      2.00000
     56     -12.6606      2.00000
     57     -12.6596      2.00000
     58     -12.6596      2.00000
     59     -12.6589      2.00000
     60     -12.6588      2.00000
     61     -12.6580      2.00000
     62     -12.6572      2.00000
     63     -12.6570      2.00000
     64     -12.6564      2.00000
     65     -12.6551      2.00000
     66     -12.6549      2.00000
     67     -12.6512      2.00000
     68     -12.6511      2.00000
     69     -12.6463      2.00000
     70     -12.6463      2.00000
     71     -12.6408      2.00000
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     73     -12.6351      2.00000
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     75     -12.6297      2.00000
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     77     -12.6250      2.00000
     78     -12.6249      2.00000
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     80     -12.6235      2.00000
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     87     -12.6182      2.00000
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     91     -12.6166      2.00000
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     95     -12.6153      2.00000
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    228      -6.6053      2.00000
    229      -6.6018      2.00000
    230      -6.6013      2.00000
    231      -6.5994      2.00000
    232      -6.5940      2.00000
    233      -6.5886      2.00000
    234      -6.5830      2.00000
    235      -6.5749      2.00000
    236      -6.5631      2.00000
    237      -6.5510      2.00000
    238      -6.5405      2.00000
    239      -6.5344      2.00000
    240      -6.5302      2.00000
    241       0.2728      0.15000
    242       0.2745      0.00000
    243       0.2926      0.00000
    244       0.2987      0.00000
    245       0.3260      0.00000
    246       0.3367      0.00000
    247       0.3702      0.00000
    248       0.3808      0.00000
    249       0.4260      0.00000
    250       0.4285      0.00000
    251       0.4761      0.00000
    252       0.4882      0.00000
    253       0.5233      0.00000
    254       0.5465      0.00000
    255       0.5745      0.00000
    256       0.5909      0.00000
    257       0.6269      0.00000
    258       0.6306      0.00000
    259       0.6577      0.00000
    260       0.6689      0.00000
    261       0.6719      0.00000
    262       0.6746      0.00000
    263       0.6794      0.00000
    264       0.6804      0.00000
    265       0.6838      0.00000
    266       0.6843      0.00000
    267       0.6878      0.00000
    268       0.6885      0.00000
    269       0.6915      0.00000
    270       0.7031      0.00000
    271       0.7044      0.00000
    272       0.7081      0.00000
    273       0.7126      0.00000
    274       0.7226      0.00000
    275       0.7438      0.00000
    276       0.7476      0.00000
    277       0.7878      0.00000
    278       0.7966      0.00000
    279       0.8373      0.00000
    280       0.8491      0.00000
    281       0.8540      0.00000
    282       0.8797      0.00000
    283       0.8947      0.00000
    284       0.9266      0.00000
    285       0.9327      0.00000
    286       0.9340      0.00000
    287       0.9356      0.00000
    288       0.9361      0.00000
    289       0.9374      0.00000
    290       0.9375      0.00000
    291       0.9390      0.00000
    292       0.9453      0.00000
    293       0.9555      0.00000
    294       0.9570      0.00000
    295       0.9672      0.00000
    296       0.9867      0.00000
    297       0.9924      0.00000
    298       1.0177      0.00000
    299       1.0275      0.00000
    300       1.0353      0.00000
    301       1.0409      0.00000
    302       1.0559      0.00000
    303       1.0576      0.00000
    304       1.0592      0.00000
    305       1.0629      0.00000
    306       1.0810      0.00000
    307       1.0961      0.00000
    308       1.0986      0.00000
    309       1.1093      0.00000
    310       1.1179      0.00000
    311       1.1416      0.00000
    312       1.1426      0.00000
    313       1.1550      0.00000
    314       1.1610      0.00000
    315       1.1743      0.00000
    316       1.1845      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9261      2.00000
      2     -20.9244      2.00000
      3     -20.9202      2.00000
      4     -20.9164      2.00000
      5     -20.9113      2.00000
      6     -20.9056      2.00000
      7     -20.8994      2.00000
      8     -20.8931      2.00000
      9     -20.8891      2.00000
     10     -20.8881      2.00000
     11     -20.8867      2.00000
     12     -20.8851      2.00000
     13     -20.8829      2.00000
     14     -20.8806      2.00000
     15     -20.8795      2.00000
     16     -20.8761      2.00000
     17     -20.8746      2.00000
     18     -20.8722      2.00000
     19     -20.8695      2.00000
     20     -20.8682      2.00000
     21     -20.8652      2.00000
     22     -20.8642      2.00000
     23     -20.8640      2.00000
     24     -20.8635      2.00000
     25     -20.8616      2.00000
     26     -20.8614      2.00000
     27     -20.8604      2.00000
     28     -20.8601      2.00000
     29     -20.8588      2.00000
     30     -20.8581      2.00000
     31     -20.8570      2.00000
     32     -20.8563      2.00000
     33     -20.8558      2.00000
     34     -20.8551      2.00000
     35     -20.8545      2.00000
     36     -20.8539      2.00000
     37     -20.8528      2.00000
     38     -20.8519      2.00000
     39     -20.8508      2.00000
     40     -20.8506      2.00000
     41     -20.8492      2.00000
     42     -20.8489      2.00000
     43     -20.8485      2.00000
     44     -20.8470      2.00000
     45     -20.8451      2.00000
     46     -20.8451      2.00000
     47     -20.8395      2.00000
     48     -20.8393      2.00000
     49     -12.6759      2.00000
     50     -12.6749      2.00000
     51     -12.6741      2.00000
     52     -12.6730      2.00000
     53     -12.6702      2.00000
     54     -12.6691      2.00000
     55     -12.6672      2.00000
     56     -12.6659      2.00000
     57     -12.6631      2.00000
     58     -12.6617      2.00000
     59     -12.6594      2.00000
     60     -12.6579      2.00000
     61     -12.6563      2.00000
     62     -12.6547      2.00000
     63     -12.6540      2.00000
     64     -12.6525      2.00000
     65     -12.6519      2.00000
     66     -12.6509      2.00000
     67     -12.6491      2.00000
     68     -12.6486      2.00000
     69     -12.6453      2.00000
     70     -12.6452      2.00000
     71     -12.6411      2.00000
     72     -12.6409      2.00000
     73     -12.6367      2.00000
     74     -12.6363      2.00000
     75     -12.6328      2.00000
     76     -12.6322      2.00000
     77     -12.6301      2.00000
     78     -12.6294      2.00000
     79     -12.6286      2.00000
     80     -12.6280      2.00000
     81     -12.6270      2.00000
     82     -12.6264      2.00000
     83     -12.6240      2.00000
     84     -12.6235      2.00000
     85     -12.6198      2.00000
     86     -12.6195      2.00000
     87     -12.6150      2.00000
     88     -12.6148      2.00000
     89     -12.6103      2.00000
     90     -12.6102      2.00000
     91     -12.6052      2.00000
     92     -12.6050      2.00000
     93     -12.6027      2.00000
     94     -12.6023      2.00000
     95     -12.6004      2.00000
     96     -12.5999      2.00000
     97      -7.2322      2.00000
     98      -7.2215      2.00000
     99      -7.2155      2.00000
    100      -7.2102      2.00000
    101      -7.2041      2.00000
    102      -7.2005      2.00000
    103      -7.1899      2.00000
    104      -7.1845      2.00000
    105      -7.1774      2.00000
    106      -7.1649      2.00000
    107      -7.1631      2.00000
    108      -7.1604      2.00000
    109      -7.1550      2.00000
    110      -7.1534      2.00000
    111      -7.1517      2.00000
    112      -7.1448      2.00000
    113      -7.1433      2.00000
    114      -7.1429      2.00000
    115      -7.1415      2.00000
    116      -7.1329      2.00000
    117      -7.1323      2.00000
    118      -7.1288      2.00000
    119      -7.1220      2.00000
    120      -7.1204      2.00000
    121      -7.1177      2.00000
    122      -7.1143      2.00000
    123      -7.1100      2.00000
    124      -7.1021      2.00000
    125      -7.0996      2.00000
    126      -7.0950      2.00000
    127      -7.0871      2.00000
    128      -7.0813      2.00000
    129      -7.0774      2.00000
    130      -7.0713      2.00000
    131      -7.0686      2.00000
    132      -7.0646      2.00000
    133      -7.0625      2.00000
    134      -7.0548      2.00000
    135      -7.0459      2.00000
    136      -7.0265      2.00000
    137      -7.0151      2.00000
    138      -7.0050      2.00000
    139      -6.9896      2.00000
    140      -6.9829      2.00000
    141      -6.9691      2.00000
    142      -6.9638      2.00000
    143      -6.9627      2.00000
    144      -6.9588      2.00000
    145      -6.9534      2.00000
    146      -6.9471      2.00000
    147      -6.9398      2.00000
    148      -6.9352      2.00000
    149      -6.9299      2.00000
    150      -6.9204      2.00000
    151      -6.9124      2.00000
    152      -6.9074      2.00000
    153      -6.9040      2.00000
    154      -6.8987      2.00000
    155      -6.8959      2.00000
    156      -6.8851      2.00000
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    159      -6.8681      2.00000
    160      -6.8603      2.00000
    161      -6.8568      2.00000
    162      -6.8463      2.00000
    163      -6.8432      2.00000
    164      -6.8378      2.00000
    165      -6.8345      2.00000
    166      -6.8314      2.00000
    167      -6.8224      2.00000
    168      -6.8124      2.00000
    169      -6.8071      2.00000
    170      -6.8012      2.00000
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    173      -6.7738      2.00000
    174      -6.7678      2.00000
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    177      -6.7586      2.00000
    178      -6.7567      2.00000
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    180      -6.7505      2.00000
    181      -6.7496      2.00000
    182      -6.7419      2.00000
    183      -6.7377      2.00000
    184      -6.7301      2.00000
    185      -6.7274      2.00000
    186      -6.7269      2.00000
    187      -6.7176      2.00000
    188      -6.7153      2.00000
    189      -6.7104      2.00000
    190      -6.7052      2.00000
    191      -6.7026      2.00000
    192      -6.7009      2.00000
    193      -6.6987      2.00000
    194      -6.6954      2.00000
    195      -6.6927      2.00000
    196      -6.6893      2.00000
    197      -6.6873      2.00000
    198      -6.6857      2.00000
    199      -6.6818      2.00000
    200      -6.6813      2.00000
    201      -6.6776      2.00000
    202      -6.6773      2.00000
    203      -6.6764      2.00000
    204      -6.6714      2.00000
    205      -6.6681      2.00000
    206      -6.6665      2.00000
    207      -6.6645      2.00000
    208      -6.6614      2.00000
    209      -6.6578      2.00000
    210      -6.6562      2.00000
    211      -6.6555      2.00000
    212      -6.6530      2.00000
    213      -6.6512      2.00000
    214      -6.6497      2.00000
    215      -6.6484      2.00000
    216      -6.6468      2.00000
    217      -6.6443      2.00000
    218      -6.6416      2.00000
    219      -6.6374      2.00000
    220      -6.6363      2.00000
    221      -6.6297      2.00000
    222      -6.6269      2.00000
    223      -6.6244      2.00000
    224      -6.6196      2.00000
    225      -6.6126      2.00000
    226      -6.6056      2.00000
    227      -6.6036      2.00000
    228      -6.5957      2.00000
    229      -6.5903      2.00000
    230      -6.5888      2.00000
    231      -6.5834      2.00000
    232      -6.5797      2.00000
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    234      -6.5699      2.00000
    235      -6.5649      2.00000
    236      -6.5608      2.00000
    237      -6.5569      2.00000
    238      -6.5477      2.00000
    239      -6.5424      2.00000
    240      -6.5387      2.00000
    241       0.3010     -0.07500
    242       0.3211      0.00000
    243       0.3395      0.00000
    244       0.3536      0.00000
    245       0.3607      0.00000
    246       0.3929      0.00000
    247       0.3960      0.00000
    248       0.4344      0.00000
    249       0.4441      0.00000
    250       0.4784      0.00000
    251       0.4974      0.00000
    252       0.5236      0.00000
    253       0.5467      0.00000
    254       0.5676      0.00000
    255       0.5719      0.00000
    256       0.5857      0.00000
    257       0.5907      0.00000
    258       0.6110      0.00000
    259       0.6179      0.00000
    260       0.6238      0.00000
    261       0.6315      0.00000
    262       0.6331      0.00000
    263       0.6353      0.00000
    264       0.6481      0.00000
    265       0.6492      0.00000
    266       0.6621      0.00000
    267       0.6729      0.00000
    268       0.6773      0.00000
    269       0.6848      0.00000
    270       0.6921      0.00000
    271       0.7090      0.00000
    272       0.7230      0.00000
    273       0.7292      0.00000
    274       0.7497      0.00000
    275       0.7716      0.00000
    276       0.7792      0.00000
    277       0.7859      0.00000
    278       0.7963      0.00000
    279       0.8036      0.00000
    280       0.8236      0.00000
    281       0.8436      0.00000
    282       0.8491      0.00000
    283       0.8580      0.00000
    284       0.8637      0.00000
    285       0.8741      0.00000
    286       0.8866      0.00000
    287       0.8889      0.00000
    288       0.8970      0.00000
    289       0.9049      0.00000
    290       0.9166      0.00000
    291       0.9177      0.00000
    292       0.9248      0.00000
    293       0.9544      0.00000
    294       0.9555      0.00000
    295       0.9988      0.00000
    296       1.0053      0.00000
    297       1.0097      0.00000
    298       1.0221      0.00000
    299       1.0311      0.00000
    300       1.0432      0.00000
    301       1.0498      0.00000
    302       1.0606      0.00000
    303       1.0625      0.00000
    304       1.0740      0.00000
    305       1.0872      0.00000
    306       1.1067      0.00000
    307       1.1105      0.00000
    308       1.1179      0.00000
    309       1.1242      0.00000
    310       1.1495      0.00000
    311       1.1570      0.00000
    312       1.1688      0.00000
    313       1.1816      0.00000
    314       1.1855      0.00000
    315       1.1951      0.00000
    316       1.2018      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.9171      2.00000
      2     -20.9156      2.00000
      3     -20.9117      2.00000
      4     -20.9083      2.00000
      5     -20.9040      2.00000
      6     -20.9036      2.00000
      7     -20.9027      2.00000
      8     -20.8993      2.00000
      9     -20.8986      2.00000
     10     -20.8963      2.00000
     11     -20.8932      2.00000
     12     -20.8920      2.00000
     13     -20.8883      2.00000
     14     -20.8869      2.00000
     15     -20.8835      2.00000
     16     -20.8812      2.00000
     17     -20.8786      2.00000
     18     -20.8756      2.00000
     19     -20.8737      2.00000
     20     -20.8704      2.00000
     21     -20.8691      2.00000
     22     -20.8657      2.00000
     23     -20.8648      2.00000
     24     -20.8621      2.00000
     25     -20.8611      2.00000
     26     -20.8585      2.00000
     27     -20.8583      2.00000
     28     -20.8579      2.00000
     29     -20.8578      2.00000
     30     -20.8568      2.00000
     31     -20.8560      2.00000
     32     -20.8557      2.00000
     33     -20.8548      2.00000
     34     -20.8535      2.00000
     35     -20.8531      2.00000
     36     -20.8518      2.00000
     37     -20.8510      2.00000
     38     -20.8502      2.00000
     39     -20.8489      2.00000
     40     -20.8487      2.00000
     41     -20.8477      2.00000
     42     -20.8475      2.00000
     43     -20.8465      2.00000
     44     -20.8461      2.00000
     45     -20.8444      2.00000
     46     -20.8443      2.00000
     47     -20.8374      2.00000
     48     -20.8372      2.00000
     49     -12.6847      2.00000
     50     -12.6843      2.00000
     51     -12.6826      2.00000
     52     -12.6822      2.00000
     53     -12.6781      2.00000
     54     -12.6776      2.00000
     55     -12.6743      2.00000
     56     -12.6737      2.00000
     57     -12.6692      2.00000
     58     -12.6685      2.00000
     59     -12.6642      2.00000
     60     -12.6633      2.00000
     61     -12.6591      2.00000
     62     -12.6582      2.00000
     63     -12.6545      2.00000
     64     -12.6537      2.00000
     65     -12.6506      2.00000
     66     -12.6498      2.00000
     67     -12.6472      2.00000
     68     -12.6466      2.00000
     69     -12.6443      2.00000
     70     -12.6440      2.00000
     71     -12.6415      2.00000
     72     -12.6414      2.00000
     73     -12.6389      2.00000
     74     -12.6388      2.00000
     75     -12.6363      2.00000
     76     -12.6361      2.00000
     77     -12.6334      2.00000
     78     -12.6330      2.00000
     79     -12.6298      2.00000
     80     -12.6292      2.00000
     81     -12.6253      2.00000
     82     -12.6246      2.00000
     83     -12.6199      2.00000
     84     -12.6192      2.00000
     85     -12.6139      2.00000
     86     -12.6131      2.00000
     87     -12.6076      2.00000
     88     -12.6070      2.00000
     89     -12.6017      2.00000
     90     -12.6013      2.00000
     91     -12.5957      2.00000
     92     -12.5954      2.00000
     93     -12.5924      2.00000
     94     -12.5923      2.00000
     95     -12.5896      2.00000
     96     -12.5896      2.00000
     97      -7.2608      2.00000
     98      -7.2603      2.00000
     99      -7.2523      2.00000
    100      -7.2475      2.00000
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    185      -6.7208      2.00000
    186      -6.7158      2.00000
    187      -6.7146      2.00000
    188      -6.7101      2.00000
    189      -6.7068      2.00000
    190      -6.7021      2.00000
    191      -6.7011      2.00000
    192      -6.7000      2.00000
    193      -6.6957      2.00000
    194      -6.6942      2.00000
    195      -6.6880      2.00000
    196      -6.6868      2.00000
    197      -6.6830      2.00000
    198      -6.6814      2.00000
    199      -6.6802      2.00000
    200      -6.6785      2.00000
    201      -6.6751      2.00000
    202      -6.6738      2.00000
    203      -6.6711      2.00000
    204      -6.6694      2.00000
    205      -6.6690      2.00000
    206      -6.6668      2.00000
    207      -6.6633      2.00000
    208      -6.6609      2.00000
    209      -6.6593      2.00000
    210      -6.6586      2.00000
    211      -6.6568      2.00000
    212      -6.6532      2.00000
    213      -6.6515      2.00000
    214      -6.6505      2.00000
    215      -6.6494      2.00000
    216      -6.6469      2.00000
    217      -6.6415      2.00000
    218      -6.6384      2.00000
    219      -6.6303      2.00000
    220      -6.6261      2.00000
    221      -6.6212      2.00000
    222      -6.6155      2.00000
    223      -6.6122      2.00000
    224      -6.6095      2.00000
    225      -6.6075      2.00000
    226      -6.6051      2.00000
    227      -6.5999      2.00000
    228      -6.5972      2.00000
    229      -6.5929      2.00000
    230      -6.5872      2.00000
    231      -6.5857      2.00000
    232      -6.5832      2.00000
    233      -6.5768      2.00000
    234      -6.5735      2.00000
    235      -6.5711      2.00000
    236      -6.5669      2.00000
    237      -6.5644      2.00000
    238      -6.5640      2.00000
    239      -6.5625      2.00000
    240      -6.5600      2.00000
    241       0.4297      0.00000
    242       0.4405      0.00000
    243       0.4481      0.00000
    244       0.4549      0.00000
    245       0.4704      0.00000
    246       0.4771      0.00000
    247       0.4969      0.00000
    248       0.5065      0.00000
    249       0.5172      0.00000
    250       0.5226      0.00000
    251       0.5367      0.00000
    252       0.5408      0.00000
    253       0.5460      0.00000
    254       0.5478      0.00000
    255       0.5495      0.00000
    256       0.5566      0.00000
    257       0.5627      0.00000
    258       0.5656      0.00000
    259       0.5741      0.00000
    260       0.5766      0.00000
    261       0.5868      0.00000
    262       0.5931      0.00000
    263       0.6029      0.00000
    264       0.6141      0.00000
    265       0.6163      0.00000
    266       0.6243      0.00000
    267       0.6373      0.00000
    268       0.6413      0.00000
    269       0.6550      0.00000
    270       0.6637      0.00000
    271       0.6820      0.00000
    272       0.7051      0.00000
    273       0.7127      0.00000
    274       0.7191      0.00000
    275       0.7389      0.00000
    276       0.7630      0.00000
    277       0.7714      0.00000
    278       0.7808      0.00000
    279       0.7988      0.00000
    280       0.8065      0.00000
    281       0.8289      0.00000
    282       0.8419      0.00000
    283       0.8560      0.00000
    284       0.8604      0.00000
    285       0.8667      0.00000
    286       0.8696      0.00000
    287       0.8820      0.00000
    288       0.8831      0.00000
    289       0.8872      0.00000
    290       0.8917      0.00000
    291       0.8944      0.00000
    292       0.8984      0.00000
    293       0.9098      0.00000
    294       0.9276      0.00000
    295       0.9480      0.00000
    296       0.9553      0.00000
    297       0.9787      0.00000
    298       0.9990      0.00000
    299       1.0155      0.00000
    300       1.0453      0.00000
    301       1.0559      0.00000
    302       1.0698      0.00000
    303       1.1082      0.00000
    304       1.1123      0.00000
    305       1.1162      0.00000
    306       1.1314      0.00000
    307       1.1363      0.00000
    308       1.1460      0.00000
    309       1.1502      0.00000
    310       1.1548      0.00000
    311       1.1661      0.00000
    312       1.1699      0.00000
    313       1.1783      0.00000
    314       1.1827      0.00000
    315       1.1958      0.00000
    316       1.2074      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
 10.222  13.593  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.593  18.076  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.333   0.000   0.000   8.476  -0.000  -0.000
 -0.005  -0.006   0.000  -4.364  -0.000  -0.000   8.522   0.000
  0.000   0.000   0.000  -0.000  -4.333  -0.000   0.000   8.476
  0.000   0.000   8.476  -0.000  -0.000 -18.715   0.000   0.000
  0.019   0.025  -0.000   8.522   0.000   0.000 -18.781  -0.000
 -0.000  -0.000  -0.000   0.000   8.476   0.000  -0.000 -18.715
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   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     12.2884: real time     12.3638
    FORLOC:  cpu time      1.0928: real time      1.0978
    FORNL :  cpu time    128.5837: real time    129.7697
    STRESS:  cpu time    674.8721: real time    680.3736
    FORCOR:  cpu time      2.3786: real time      2.3906
    FORHAR:  cpu time      1.4989: real time      1.5057
    MIXING:  cpu time      0.1227: real time      0.1234
    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      1.4242: real time      1.4321

  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
  Hartree818239.64101************822646.04521  -202.12763    -0.00000     0.00000
  E(xc)   -1880.53806 -1880.18024 -1809.33442    -0.51276    -0.00000     0.00000
  Local  ************************************   493.19835     0.00000    -0.00000
  n-local  -669.10769  -669.10355  -926.13637     0.10020     0.00579     0.00278
  augment    28.70349    28.73470    25.62016    -0.04911     0.00002    -0.00001
  Kinetic  8403.24297  8402.14974  6935.99641     0.62412     0.04380     0.01141
  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       0.04498     0.24411    -0.04835    -0.12516     0.00000     0.00000
  in kB       0.02016     0.10941    -0.02167    -0.05610     0.00000     0.00000
  external pressure =        0.04 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 -.136E+03   0.238E+02 -.189E+04 0.143E+03   0.235E-01 -.427E-01 -.672E+01   -.548E-03 -.357E-02 0.609E-03
   -.151E-01 0.955E+03 -.133E+03   0.150E-01 -.955E+03 0.140E+03   0.128E-03 0.206E-03 -.686E+01   -.674E-03 0.132E-02 -.717E-03
   -.126E-02 0.706E+03 -.133E+03   0.133E-02 -.706E+03 0.140E+03   -.160E-03 -.106E-03 -.686E+01   -.123E-03 0.203E-02 -.112E-02
   0.442E-02 0.789E+03 -.133E+03   -.456E-02 -.789E+03 0.140E+03   0.137E-03 0.178E-03 -.686E+01   0.166E-03 0.159E-02 -.109E-02
   0.760E-03 0.540E+03 -.133E+03   -.582E-03 -.540E+03 0.140E+03   -.191E-03 -.284E-03 -.686E+01   0.666E-04 0.550E-02 -.796E-03
   -.162E+01 -.180E+04 -.135E+03   0.162E+01 0.180E+04 0.142E+03   0.595E-02 0.309E-01 -.679E+01   0.387E-03 0.275E-02 0.488E-03
   -.692E-03 0.623E+03 -.133E+03   0.623E-03 -.623E+03 0.140E+03   0.159E-03 0.167E-04 -.686E+01   -.211E-03 0.337E-02 -.101E-02
   0.894E-04 0.374E+03 -.133E+03   0.117E-03 -.374E+03 0.140E+03   -.229E-03 -.358E-03 -.686E+01   -.770E-03 0.767E-02 0.236E-03
   -.182E+00 -.129E+04 -.133E+03   0.182E+00 0.129E+04 0.140E+03   -.762E-04 -.147E-03 -.686E+01   0.133E-03 -.596E-03 -.769E-03
   -.208E-03 0.457E+03 -.133E+03   0.746E-04 -.457E+03 0.140E+03   0.174E-03 -.140E-03 -.686E+01   0.408E-03 0.644E-02 0.830E-05
   0.133E-03 0.208E+03 -.133E+03   -.333E-05 -.208E+03 0.140E+03   -.242E-03 -.313E-03 -.686E+01   0.167E-03 0.493E-02 0.124E-02
   0.407E-04 0.291E+03 -.133E+03   -.656E-04 -.291E+03 0.140E+03   0.209E-03 -.158E-03 -.686E+01   0.395E-03 0.639E-02 0.101E-02
   0.299E-03 0.415E+02 -.133E+03   -.449E-05 -.415E+02 0.140E+03   -.222E-03 -.145E-03 -.686E+01   0.172E-03 0.440E-03 0.153E-02
   -.326E+01 -.162E+04 -.133E+03   0.326E+01 0.162E+04 0.140E+03   0.934E-05 0.117E-03 -.686E+01   0.382E-03 0.237E-02 0.861E-03
   -.314E-01 -.104E+04 -.133E+03   0.314E-01 0.104E+04 0.140E+03   0.122E-03 -.525E-04 -.686E+01   0.439E-03 0.148E-03 -.268E-03
   -.269E+00 -.137E+04 -.133E+03   0.268E+00 0.137E+04 0.140E+03   0.693E-04 -.104E-03 -.686E+01   0.369E-03 -.684E-04 -.625E-03
   0.184E-03 -.125E+03 -.133E+03   -.159E-04 0.125E+03 0.140E+03   -.224E-03 0.401E-04 -.686E+01   -.570E-03 -.358E-02 0.139E-02
   -.299E-03 -.415E+02 -.133E+03   0.449E-05 0.415E+02 0.140E+03   0.222E-03 0.145E-03 -.686E+01   0.450E-03 -.181E-02 0.155E-02
   -.408E-04 -.291E+03 -.133E+03   0.656E-04 0.291E+03 0.140E+03   -.209E-03 0.158E-03 -.686E+01   0.650E-03 -.576E-02 0.102E-02
   -.134E-03 -.208E+03 -.133E+03   0.333E-05 0.208E+03 0.140E+03   0.242E-03 0.313E-03 -.686E+01   0.657E-04 -.476E-02 0.125E-02
   0.208E-03 -.457E+03 -.133E+03   -.746E-04 0.457E+03 0.140E+03   -.174E-03 0.140E-03 -.686E+01   0.381E-03 -.619E-02 -.262E-05
   0.115E+01 -.145E+04 -.133E+03   -.115E+01 0.145E+04 0.140E+03   -.636E-04 -.279E-03 -.686E+01   -.402E-03 0.667E-03 -.398E-03
   0.140E+00 -.120E+04 -.133E+03   -.140E+00 0.120E+04 0.140E+03   0.729E-04 -.403E-04 -.686E+01   -.496E-03 -.719E-03 -.717E-03
   -.894E-04 -.374E+03 -.133E+03   -.117E-03 0.374E+03 0.140E+03   0.229E-03 0.358E-03 -.686E+01   -.684E-03 -.546E-02 0.233E-03
   0.692E-03 -.623E+03 -.133E+03   -.623E-03 0.623E+03 0.140E+03   -.159E-03 -.167E-04 -.686E+01   -.134E-03 -.469E-02 -.100E-02
   0.151E-01 -.955E+03 -.133E+03   -.150E-01 0.955E+03 0.140E+03   -.128E-03 -.206E-03 -.686E+01   -.780E-03 0.875E-03 -.715E-03
   0.126E-02 -.706E+03 -.133E+03   -.133E-02 0.706E+03 0.140E+03   0.160E-03 0.106E-03 -.686E+01   -.222E-03 -.335E-02 -.113E-02
   -.760E-03 -.540E+03 -.133E+03   0.582E-03 0.540E+03 0.140E+03   0.191E-03 0.284E-03 -.686E+01   0.164E-03 -.522E-02 -.800E-03
   -.442E-02 -.789E+03 -.133E+03   0.456E-02 0.789E+03 0.140E+03   -.137E-03 -.178E-03 -.686E+01   0.642E-04 -.131E-02 -.108E-02
   -.184E-03 0.125E+03 -.133E+03   0.159E-04 -.125E+03 0.140E+03   0.224E-03 -.401E-04 -.686E+01   -.552E-03 0.259E-02 0.138E-02
   0.182E-02 -.872E+03 -.133E+03   -.194E-02 0.872E+03 0.140E+03   0.134E-03 -.411E-04 -.686E+01   0.426E-03 -.488E-03 -.600E-03
   -.782E+00 -.154E+04 -.133E+03   0.782E+00 0.154E+04 0.140E+03   0.136E-03 0.333E-03 -.686E+01   -.107E-03 0.164E-02 -.222E-03
   0.269E+00 0.137E+04 -.133E+03   -.268E+00 -.137E+04 0.140E+03   -.693E-04 0.104E-03 -.686E+01   0.251E-03 -.135E-02 -.641E-03
   -.140E+00 0.120E+04 -.133E+03   0.140E+00 -.120E+04 0.140E+03   -.729E-04 0.403E-04 -.686E+01   -.626E-03 -.312E-03 -.709E-03
   0.782E+00 0.154E+04 -.133E+03   -.782E+00 -.154E+04 0.140E+03   -.136E-03 -.333E-03 -.686E+01   0.352E-03 -.153E-02 -.224E-03
   0.162E+01 0.180E+04 -.135E+03   -.162E+01 -.180E+04 0.142E+03   -.595E-02 -.309E-01 -.679E+01   0.567E-03 -.220E-02 0.499E-03
   0.182E+00 0.129E+04 -.133E+03   -.182E+00 -.129E+04 0.140E+03   0.762E-04 0.147E-03 -.686E+01   0.489E-03 -.818E-03 -.752E-03
   -.257E+02 -.186E+04 -.135E+03   0.257E+02 0.186E+04 0.141E+03   0.710E-02 0.315E-01 -.680E+01   -.171E-03 0.290E-02 0.624E-03
   0.314E-01 0.104E+04 -.133E+03   -.314E-01 -.104E+04 0.140E+03   -.122E-03 0.525E-04 -.686E+01   0.606E-03 0.474E-03 -.259E-03
   -.100E-01 -.112E+04 -.133E+03   0.999E-02 0.112E+04 0.140E+03   -.122E-03 -.159E-03 -.686E+01   0.210E-03 -.841E-04 -.521E-03
   -.115E+01 0.145E+04 -.133E+03   0.115E+01 -.145E+04 0.140E+03   0.636E-04 0.279E-03 -.686E+01   -.717E-03 -.172E-02 -.406E-03
   -.182E-02 0.872E+03 -.133E+03   0.194E-02 -.872E+03 0.140E+03   -.134E-03 0.411E-04 -.686E+01   0.363E-03 0.734E-03 -.610E-03
   -.826E+01 0.170E+04 -.133E+03   0.827E+01 -.170E+04 0.140E+03   -.222E-03 -.169E-03 -.686E+01   -.104E-02 -.113E-02 0.612E-03
   0.238E+02 -.189E+04 -.136E+03   -.238E+02 0.189E+04 0.143E+03   -.235E-01 0.427E-01 -.672E+01   -.262E-03 0.308E-02 0.601E-03
   0.826E+01 -.170E+04 -.133E+03   -.827E+01 0.170E+04 0.140E+03   0.222E-03 0.169E-03 -.686E+01   -.443E-03 0.351E-02 0.613E-03
   0.100E-01 0.112E+04 -.133E+03   -.999E-02 -.112E+04 0.140E+03   0.122E-03 0.159E-03 -.686E+01   0.231E-04 0.232E-03 -.520E-03
   0.326E+01 0.162E+04 -.133E+03   -.326E+01 -.162E+04 0.140E+03   -.934E-05 -.117E-03 -.686E+01   0.632E-03 -.177E-02 0.851E-03
   0.257E+02 0.186E+04 -.135E+03   -.257E+02 -.186E+04 0.141E+03   -.710E-02 -.315E-01 -.680E+01   0.319E-03 -.242E-02 0.622E-03
   0.351E-01 -.301E+03 -.325E+02   -.351E-01 0.301E+03 0.385E+02   -.737E-05 -.261E-04 -.603E+01   -.119E-03 -.185E-03 -.214E-03
   0.361E-03 -.177E+03 -.325E+02   -.331E-03 0.177E+03 0.385E+02   0.506E-05 0.154E-04 -.603E+01   -.533E-04 -.813E-03 -.297E-03
   0.100E-05 -.104E+02 -.325E+02   0.112E-05 0.104E+02 0.385E+02   0.122E-04 0.184E-04 -.603E+01   0.106E-03 -.439E-03 0.416E-03
   -.551E-04 -.727E+02 -.325E+02   0.163E-04 0.727E+02 0.385E+02   -.195E-04 0.707E-04 -.603E+01   0.155E-03 -.143E-02 0.297E-03
   0.288E+00 -.363E+03 -.325E+02   -.288E+00 0.363E+03 0.385E+02   0.762E-05 -.736E-04 -.603E+01   -.895E-04 0.157E-03 -.792E-04
   0.373E-02 -.239E+03 -.325E+02   -.375E-02 0.239E+03 0.385E+02   0.211E-05 -.514E-04 -.603E+01   -.183E-03 0.206E-03 -.220E-03
   0.254E-02 0.280E+03 -.325E+02   -.250E-02 -.280E+03 0.385E+02   0.111E-04 0.332E-04 -.603E+01   -.255E-05 0.747E-04 -.156E-03
   0.492E-04 -.519E+02 -.325E+02   0.791E-06 0.519E+02 0.385E+02   0.101E-04 0.676E-04 -.603E+01   0.699E-05 -.118E-02 0.332E-03
   0.102E-04 -.114E+03 -.325E+02   -.187E-04 0.114E+03 0.385E+02   -.134E-04 0.609E-04 -.603E+01   0.842E-04 -.153E-02 0.228E-04
   -.149E-04 -.311E+02 -.325E+02   -.403E-05 0.311E+02 0.385E+02   -.244E-04 0.455E-04 -.603E+01   -.138E-03 -.890E-03 0.379E-03
   -.643E+01 -.465E+03 -.327E+02   0.644E+01 0.465E+03 0.388E+02   0.335E-03 0.112E-01 -.603E+01   -.377E-04 0.720E-03 0.209E-03
   0.584E-04 -.934E+02 -.325E+02   -.293E-04 0.934E+02 0.385E+02   0.157E-04 0.743E-04 -.603E+01   -.165E-03 -.137E-02 0.700E-04
   0.132E-03 -.156E+03 -.325E+02   -.156E-03 0.156E+03 0.385E+02   -.168E-04 0.257E-04 -.603E+01   -.400E-04 -.114E-02 -.241E-03
   0.643E+01 0.465E+03 -.327E+02   -.644E+01 -.465E+03 0.388E+02   -.335E-03 -.112E-01 -.603E+01   0.751E-04 -.598E-03 0.207E-03
   -.203E+01 0.425E+03 -.325E+02   0.203E+01 -.425E+03 0.385E+02   -.369E-03 0.513E-03 -.603E+01   -.256E-03 -.290E-03 0.127E-03
   -.681E+01 0.473E+03 -.331E+02   0.680E+01 -.473E+03 0.391E+02   0.126E-01 -.160E-01 -.602E+01   -.126E-03 -.898E-03 0.211E-03
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 -----------------------------------------------------------------------------------------------
   -.138E-05 -.279E-05 -.117E+04   0.497E-13 -.182E-11 -.537E-11   0.000E+00 -.555E-16 0.117E+04   -.110E-02 0.192E-02 -.208E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006371     -0.002566     -0.052818
    -19.10414     32.28036      0.06171         0.000042      0.000037      0.001522
    -18.58625     35.35045      2.18482        -0.000049      0.000006     -0.000787
    -15.64577     34.32709      0.06171         0.000051      0.000048      0.001674
    -15.12788     37.39718      2.18482        -0.000062      0.000076     -0.000984
    -32.08597     66.05136      2.18482         0.003758      0.003334     -0.028734
    -21.52672     36.37382      0.06171         0.000052      0.000107      0.001366
    -21.00883     39.44391      2.18482        -0.000066      0.000104     -0.001533
    -33.12176     59.91118      2.18482        -0.000043     -0.000226      0.001328
    -18.06836     38.42055      0.06171         0.000053      0.000169      0.000330
    -17.55047     41.49064      2.18482        -0.000061      0.000068     -0.001975
    -23.94931     40.46727      0.06171         0.000057      0.000177     -0.000744
    -23.43142     43.53736      2.18482        -0.000066     -0.000013     -0.001887
    -35.54434     64.00464      2.18482        -0.000362     -0.002779     -0.000363
    -33.63965     56.84109      0.06171         0.000036     -0.000000     -0.001240
    -36.06223     60.93454      0.06171         0.000021     -0.000357     -0.000687
    -19.97305     45.58409      2.18482        -0.000065     -0.000111     -0.001404
    -26.37189     44.56073      0.06171         0.000066      0.000013     -0.001887
    -25.85400     47.63082      2.18482        -0.000057     -0.000177     -0.000744
    -22.91353     46.60745      0.06171         0.000061     -0.000068     -0.001975
    -22.39564     49.67754      2.18482        -0.000053     -0.000169      0.000330
    -29.66339     61.95791      2.18482         0.000039     -0.000736      0.000800
    -30.18128     58.88782      0.06171         0.000032     -0.000086     -0.000788
    -28.79448     48.65418      0.06171         0.000066     -0.000104     -0.001533
    -28.27659     51.72427      2.18482        -0.000052     -0.000107      0.001366
    -30.69917     55.81773      2.18482        -0.000042     -0.000037      0.001522
    -31.21706     52.74764      0.06171         0.000049     -0.000006     -0.000787
    -25.33611     50.70091      0.06171         0.000062     -0.000076     -0.000984
    -24.81822     53.77100      2.18482        -0.000051     -0.000048      0.001674
    -20.49094     42.51400      0.06171         0.000065      0.000111     -0.001404
    -27.75870     54.79436      0.06171         0.000047      0.000017     -0.001107
    -32.60387     62.98127      0.06171        -0.000073     -0.001860     -0.000707
    -13.74108     27.16355      2.18482        -0.000021      0.000357     -0.000687
    -10.28271     29.21027      2.18482        -0.000032      0.000086     -0.000788
     -7.86013     25.11682      2.18482         0.000073      0.001860     -0.000707
     -8.37802     22.04673      0.06171        -0.003758     -0.003334     -0.028734
    -16.68155     28.18691      0.06171         0.000043      0.000226      0.001328
    -35.02645     67.07473      0.06171         0.003315      0.001307     -0.020723
    -16.16366     31.25700      2.18482        -0.000036      0.000000     -0.001240
    -27.24080     57.86445      2.18482        -0.000044     -0.000065      0.001340
    -10.80060     26.14018      0.06171        -0.000039      0.000736      0.000800
    -12.70530     33.30373      2.18482        -0.000047     -0.000017     -0.001107
    -11.31849     23.07009      2.18482        -0.001166      0.005804      0.000757
    -37.96693     68.09809      2.18482        -0.006371      0.002566     -0.052818
    -38.48482     65.02800      0.06171         0.001166     -0.005804      0.000757
    -13.22319     30.23364      0.06171         0.000044      0.000065      0.001340
    -14.25897     24.09345      0.06171         0.000362      0.002779     -0.000363
     -5.43754     21.02336      2.18482        -0.003315     -0.001307     -0.020723
    -30.18128     58.88782      1.15413         0.000016      0.000050      0.000560
    -31.21706     52.74764      1.15413         0.000023      0.000020      0.000566
    -26.37189     44.56073      1.15413         0.000045      0.000010      0.000334
    -25.85400     47.63082      3.27724        -0.000028     -0.000234      0.000374
    -29.66339     61.95791      3.27724         0.000016     -0.000125      0.000463
    -30.69917     55.81773      3.27724        -0.000027      0.000057      0.000569
    -13.22319     30.23364      1.15413         0.000029     -0.000062      0.000551
    -22.91353     46.60745      1.15413         0.000038     -0.000108      0.000369
    -22.39564     49.67754      3.27724        -0.000031     -0.000218      0.000434
    -19.97305     45.58409      3.27724        -0.000044     -0.000137      0.000345
    -35.02645     67.07473      1.15413        -0.000077     -0.000863      0.018296
    -28.79448     48.65418      1.15413         0.000052     -0.000163      0.000430
    -28.27659     51.72427      3.27724        -0.000039     -0.000095      0.000524
     -5.43754     21.02336      3.27724         0.000077      0.000863      0.018296
    -11.31849     23.07009      3.27724        -0.000112      0.001358      0.000207
    -11.83638     20.00000      1.15413         0.001352      0.000865      0.038757
    -25.33611     50.70091      1.15413         0.000042     -0.000098      0.000500
    -24.81822     53.77100      3.27724        -0.000037      0.000014      0.000573
     -7.86013     25.11682      3.27724        -0.000008      0.000406      0.000634
     -8.37802     22.04673      1.15413        -0.000453      0.000271      0.020041
    -23.43142     43.53736      3.27724        -0.000045     -0.000010      0.000334
    -14.25897     24.09345      1.15413         0.000114      0.000735      0.000503
    -12.70530     33.30373      3.27724        -0.000030     -0.000079      0.000562
    -16.16366     31.25700      3.27724        -0.000017     -0.000081      0.000542
    -19.10414     32.28036      1.15413         0.000027     -0.000057      0.000569
    -18.58625     35.35045      3.27724        -0.000023     -0.000020      0.000566
    -32.08597     66.05136      3.27724         0.000453     -0.000271      0.020041
    -32.60387     62.98127      1.15413         0.000008     -0.000406      0.000634
    -16.68155     28.18691      1.15413         0.000027     -0.000007      0.000538
    -15.64577     34.32709      1.15413         0.000037     -0.000014      0.000573
    -15.12788     37.39718      3.27724        -0.000042      0.000098      0.000500
    -33.12176     59.91118      3.27724        -0.000027      0.000007      0.000538
    -38.48482     65.02800      1.15413         0.000112     -0.001358      0.000207
    -20.49094     42.51400      1.15413         0.000044      0.000137      0.000345
    -37.96693     68.09809      3.27724        -0.001352     -0.000865      0.038757
    -21.00883     39.44391      3.27724        -0.000052      0.000163      0.000430
    -10.28271     29.21027      3.27724        -0.000016     -0.000050      0.000560
    -27.24080     57.86445      3.27724        -0.000029      0.000062      0.000551
    -10.80060     26.14018      1.15413        -0.000016      0.000125      0.000463
    -18.06836     38.42055      1.15413         0.000031      0.000218      0.000434
    -17.55047     41.49064      3.27724        -0.000038      0.000108      0.000369
    -35.54434     64.00464      3.27724        -0.000114     -0.000735      0.000503
    -36.06223     60.93454      1.15413         0.000014     -0.000048      0.000522
    -23.94931     40.46727      1.15413         0.000028      0.000234      0.000374
    -27.75870     54.79436      1.15413         0.000030      0.000079      0.000562
    -13.74108     27.16355      3.27724        -0.000014      0.000048      0.000522
    -21.52672     36.37382      1.15413         0.000039      0.000095      0.000524
    -33.63965     56.84109      1.15413         0.000017      0.000081      0.000542
    -36.06223     60.93454      3.14801        -0.000020     -0.000548      0.000211
    -33.12176     59.91118      1.02490         0.000047     -0.000391     -0.001856
    -30.18128     58.88782      3.14801        -0.000048     -0.000312      0.000305
    -29.66339     61.95791      1.02490         0.000086     -0.000957     -0.001282
    -35.54434     64.00464      1.02490        -0.000290     -0.002750      0.000054
    -32.60387     62.98127      3.14801        -0.000132     -0.002002      0.000448
    -32.08597     66.05136      1.02490         0.004632      0.010074      0.007952
    -38.48482     65.02800      3.14801         0.001385     -0.005746     -0.000270
    -37.96693     68.09809      1.02490        -0.011740      0.013135      0.013254
    -33.63965     56.84109      3.14801        -0.000041     -0.000276      0.000806
    -27.24080     57.86445      1.02490         0.000047     -0.000244     -0.001857
    -19.97305     45.58409      1.02490         0.000084      0.000254      0.000921
    -30.69917     55.81773      1.02490         0.000073     -0.000202     -0.002052
    -18.58625     35.35045      1.02490         0.000079      0.000112      0.000308
    -19.10414     32.28036      3.14801        -0.000073      0.000202     -0.002052
    -12.70530     33.30373      1.02490         0.000063      0.000254      0.000658
    -13.22319     30.23364      3.14801        -0.000047      0.000244     -0.001857
    -16.16366     31.25700      1.02490         0.000041      0.000276      0.000806
    -16.68155     28.18691      3.14801        -0.000047      0.000391     -0.001856
    -15.64577     34.32709      3.14801        -0.000090      0.000098     -0.002216
    -10.28271     29.21027      1.02490         0.000048      0.000312      0.000305
    -13.74108     27.16355      1.02490         0.000020      0.000548      0.000211
    -14.25897     24.09345      3.14801         0.000290      0.002750      0.000054
     -7.86013     25.11682      1.02490         0.000132      0.002002      0.000448
     -8.37802     22.04673      3.14801        -0.004632     -0.010074      0.007952
    -11.31849     23.07009      1.02490        -0.001385      0.005746     -0.000270
    -11.83638     20.00000      3.14801         0.011740     -0.013135      0.013254
    -10.80060     26.14018      3.14801        -0.000086      0.000957     -0.001282
    -15.12788     37.39718      1.02490         0.000096     -0.000052      0.000534
    -21.52672     36.37382      3.14801        -0.000085     -0.000111     -0.001861
    -21.00883     39.44391      1.02490         0.000106     -0.000149      0.001071
    -31.21706     52.74764      3.14801        -0.000079     -0.000112      0.000308
    -24.81822     53.77100      1.02490         0.000090     -0.000098     -0.002216
    -25.33611     50.70091      3.14801        -0.000096      0.000052      0.000534
    -28.27659     51.72427      1.02490         0.000085      0.000111     -0.001861
    -28.79448     48.65418      3.14801        -0.000106      0.000149      0.001071
    -22.39564     49.67754      1.02490         0.000078      0.000317     -0.000771
    -22.91353     46.60745      3.14801        -0.000098      0.000088      0.001498
    -25.85400     47.63082      1.02490         0.000069      0.000361      0.000286
    -26.37189     44.56073      3.14801        -0.000097     -0.000081      0.001410
    -35.02645     67.07473      3.14801         0.004262      0.008905      0.002621
    -20.49094     42.51400      3.14801        -0.000084     -0.000254      0.000921
    -23.43142     43.53736      1.02490         0.000097      0.000081      0.001410
    -23.94931     40.46727      3.14801        -0.000069     -0.000361      0.000286
    -17.55047     41.49064      1.02490         0.000098     -0.000088      0.001498
    -18.06836     38.42055      3.14801        -0.000078     -0.000317     -0.000771
    -27.75870     54.79436      3.14801        -0.000063     -0.000254      0.000658
     -5.43754     21.02336      1.02490        -0.004262     -0.008905      0.002621
 -----------------------------------------------------------------------------------
    total drift:                               -0.001100      0.001914      0.008212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -969.28184122 eV

  energy  without entropy=     -969.28184122  energy(sigma->0) =     -969.28184122
 


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


    POTLOK:  cpu time      1.7737: real time      1.7842


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


 writing wavefunctions
     LOOP+:  cpu time   9288.5576: real time   9363.7111
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:    0.272805;  480.000000 electrons
         Band energy:-0.522111E+04;  BLOECHL correction:   -0.000338

 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):     9480.253
                            User time (sec):     9358.042
                          System time (sec):      122.211
                         Elapsed time (sec):     9557.174
  
                   Maximum memory used (kb):     1935608.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1039754
                          Major page faults:           99
                 Voluntary context switches:         1293
