 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  12:28:42
 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  0.234  0.000  0.015-  64 1.09 123 1.16
   2  0.364  0.000  0.015-  73 1.09 111 1.16
   3  0.397  0.250  0.515-  74 1.09 110 1.16
   4  0.386  0.500  0.015-  78 1.09 116 1.16
   5  0.419  0.750  0.515-  79 1.09 125 1.16
   6  0.722  0.750  0.515-  75 1.09 103 1.16
   7  0.408  0.000  0.015-  95 1.09 126 1.16
   8  0.440  0.250  0.515-  84 1.09 127 1.16
   9  0.657  0.250  0.515-  80 1.09  98 1.16
  10  0.430  0.500  0.015-  88 1.09 142 1.16
  11  0.462  0.750  0.515-  89 1.09 141 1.16
  12  0.451  0.000  0.015-  92 1.09 140 1.16
  13  0.484  0.250  0.515-  69 1.09 139 1.16
  14  0.701  0.250  0.515-  90 1.09 101 1.16
  15  0.625  0.000  0.015-  96 1.09 106 1.16
  16  0.668  0.000  0.015-  91 1.09  97 1.16
  17  0.505  0.750  0.515-  58 1.09 108 1.16
  18  0.495  0.000  0.015-  51 1.09 136 1.16
  19  0.527  0.250  0.515-  52 1.09 135 1.16
  20  0.516  0.500  0.015-  56 1.09 134 1.16
  21  0.549  0.750  0.515-  57 1.09 133 1.16
  22  0.679  0.750  0.515-  53 1.09 100 1.16
  23  0.646  0.500  0.015-  49 1.09  99 1.16
  24  0.538  0.000  0.015-  60 1.09 132 1.16
  25  0.570  0.250  0.515-  61 1.09 131 1.16
  26  0.614  0.250  0.515-  54 1.09 109 1.16
  27  0.581  0.000  0.015-  50 1.09 128 1.16
  28  0.560  0.500  0.015-  65 1.09 130 1.16
  29  0.592  0.750  0.515-  66 1.09 129 1.16
  30  0.473  0.500  0.015-  82 1.09 138 1.16
  31  0.603  0.500  0.015-  93 1.09 143 1.16
  32  0.690  0.500  0.015-  76 1.09 102 1.16
  33  0.310  0.250  0.515-  94 1.09 118 1.16
  34  0.332  0.750  0.515-  85 1.09 117 1.16
  35  0.289  0.750  0.515-  67 1.09 120 1.16
  36  0.256  0.500  0.015-  68 1.09 121 1.16
  37  0.321  0.000  0.015-  77 1.09 115 1.16
  38  0.733  0.500  0.015-  59 1.09 137 1.16
  39  0.354  0.250  0.515-  72 1.09 114 1.16
  40  0.636  0.750  0.515-  86 1.09 107 1.16
  41  0.299  0.500  0.015-  87 1.09 124 1.16
  42  0.375  0.750  0.515-  71 1.09 112 1.16
  43  0.267  0.250  0.515-  63 1.09 122 1.16
  44  0.744  0.250  0.515-  83 1.09 105 1.16
  45  0.711  0.000  0.015-  81 1.09 104 1.16
  46  0.343  0.500  0.015-  55 1.09 113 1.16
  47  0.278  0.000  0.015-  70 1.09 119 1.16
  48  0.245  0.750  0.515-  62 1.09 144 1.16
  49  0.646  0.500  0.272-  23 1.09
  50  0.581  0.000  0.272-  27 1.09
  51  0.495  0.000  0.272-  18 1.09
  52  0.527  0.250  0.772-  19 1.09
  53  0.679  0.750  0.772-  22 1.09
  54  0.614  0.250  0.772-  26 1.09
  55  0.343  0.500  0.272-  46 1.09
  56  0.516  0.500  0.272-  20 1.09
  57  0.549  0.750  0.772-  21 1.09
  58  0.505  0.750  0.772-  17 1.09
  59  0.733  0.500  0.272-  38 1.09
  60  0.538  0.000  0.272-  24 1.09
  61  0.570  0.250  0.772-  25 1.09
  62  0.245  0.750  0.772-  48 1.09
  63  0.267  0.250  0.772-  43 1.09
  64  0.234  0.000  0.272-   1 1.09
  65  0.560  0.500  0.272-  28 1.09
  66  0.592  0.750  0.772-  29 1.09
  67  0.289  0.750  0.772-  35 1.09
  68  0.256  0.500  0.272-  36 1.09
  69  0.484  0.250  0.772-  13 1.09
  70  0.278  0.000  0.272-  47 1.09
  71  0.375  0.750  0.772-  42 1.09
  72  0.354  0.250  0.772-  39 1.09
  73  0.364  0.000  0.272-   2 1.09
  74  0.397  0.250  0.772-   3 1.09
  75  0.722  0.750  0.772-   6 1.09
  76  0.690  0.500  0.272-  32 1.09
  77  0.321  0.000  0.272-  37 1.09
  78  0.386  0.500  0.272-   4 1.09
  79  0.419  0.750  0.772-   5 1.09
  80  0.657  0.250  0.772-   9 1.09
  81  0.711  0.000  0.272-  45 1.09
  82  0.473  0.500  0.272-  30 1.09
  83  0.744  0.250  0.772-  44 1.09
  84  0.440  0.250  0.772-   8 1.09
  85  0.332  0.750  0.772-  34 1.09
  86  0.636  0.750  0.772-  40 1.09
  87  0.299  0.500  0.272-  41 1.09
  88  0.430  0.500  0.272-  10 1.09
  89  0.462  0.750  0.772-  11 1.09
  90  0.701  0.250  0.772-  14 1.09
  91  0.668  0.000  0.272-  16 1.09
  92  0.451  0.000  0.272-  12 1.09
  93  0.603  0.500  0.272-  31 1.09
  94  0.310  0.250  0.772-  33 1.09
  95  0.408  0.000  0.272-   7 1.09
  96  0.625  0.000  0.272-  15 1.09
  97  0.668  0.000  0.741-  16 1.16
  98  0.657  0.250  0.241-   9 1.16
  99  0.646  0.500  0.741-  23 1.16
 100  0.679  0.750  0.241-  22 1.16
 101  0.701  0.250  0.241-  14 1.16
 102  0.690  0.500  0.741-  32 1.16
 103  0.722  0.750  0.241-   6 1.16
 104  0.711  0.000  0.741-  45 1.16
 105  0.744  0.250  0.241-  44 1.16
 106  0.625  0.000  0.741-  15 1.16
 107  0.636  0.750  0.241-  40 1.16
 108  0.505  0.750  0.241-  17 1.16
 109  0.614  0.250  0.241-  26 1.16
 110  0.397  0.250  0.241-   3 1.16
 111  0.364  0.000  0.741-   2 1.16
 112  0.375  0.750  0.241-  42 1.16
 113  0.343  0.500  0.741-  46 1.16
 114  0.354  0.250  0.241-  39 1.16
 115  0.321  0.000  0.741-  37 1.16
 116  0.386  0.500  0.741-   4 1.16
 117  0.332  0.750  0.241-  34 1.16
 118  0.310  0.250  0.241-  33 1.16
 119  0.278  0.000  0.741-  47 1.16
 120  0.289  0.750  0.241-  35 1.16
 121  0.256  0.500  0.741-  36 1.16
 122  0.267  0.250  0.241-  43 1.16
 123  0.234  0.000  0.741-   1 1.16
 124  0.299  0.500  0.741-  41 1.16
 125  0.419  0.750  0.241-   5 1.16
 126  0.408  0.000  0.741-   7 1.16
 127  0.440  0.250  0.241-   8 1.16
 128  0.581  0.000  0.741-  27 1.16
 129  0.592  0.750  0.241-  29 1.16
 130  0.560  0.500  0.741-  28 1.16
 131  0.570  0.250  0.241-  25 1.16
 132  0.538  0.000  0.741-  24 1.16
 133  0.549  0.750  0.241-  21 1.16
 134  0.516  0.500  0.741-  20 1.16
 135  0.527  0.250  0.241-  19 1.16
 136  0.495  0.000  0.741-  18 1.16
 137  0.733  0.500  0.741-  38 1.16
 138  0.473  0.500  0.741-  30 1.16
 139  0.484  0.250  0.241-  13 1.16
 140  0.451  0.000  0.741-  12 1.16
 141  0.462  0.750  0.241-  11 1.16
 142  0.430  0.500  0.741-  10 1.16
 143  0.603  0.500  0.741-  31 1.16
 144  0.245  0.750  0.241-  48 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.3271745461
 B/A-ratio  =     0.4111698715
 C/A-ratio  =     8.2790039338
 COS(beta)  =    -0.0593200202
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   9.5132090553,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  80.5947925069,  28.5396271659,   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 :    3742.6435

  direct lattice vectors                    reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.234334293  0.000000000  0.014532289
     0.364456272  0.000000000  0.014532289
     0.396986767  0.250000000  0.514532289
     0.386143268  0.500000000  0.014532289
     0.418673763  0.750000000  0.514532289
     0.722291714  0.750000000  0.514532289
     0.407830265  0.000000000  0.014532289
     0.440360760  0.250000000  0.514532289
     0.657230725  0.250000000  0.514532289
     0.429517261  0.500000000  0.014532289
     0.462047756  0.750000000  0.514532289
     0.451204258  0.000000000  0.014532289
     0.483734753  0.250000000  0.514532289
     0.700604718  0.250000000  0.514532289
     0.624700230  0.000000000  0.014532289
     0.668074223  0.000000000  0.014532289
     0.505421749  0.750000000  0.514532289
     0.494578251  0.000000000  0.014532289
     0.527108746  0.250000000  0.514532289
     0.516265247  0.500000000  0.014532289
     0.548795742  0.750000000  0.514532289
     0.678917721  0.750000000  0.514532289
     0.646387226  0.500000000  0.014532289
     0.537952244  0.000000000  0.014532289
     0.570482739  0.250000000  0.514532289
     0.613856732  0.250000000  0.514532289
     0.581326237  0.000000000  0.014532289
     0.559639240  0.500000000  0.014532289
     0.592169735  0.750000000  0.514532289
     0.472891254  0.500000000  0.014532289
     0.603013233  0.500000000  0.014532289
     0.689761219  0.500000000  0.014532289
     0.310238781  0.250000000  0.514532289
     0.331925777  0.750000000  0.514532289
     0.288551784  0.750000000  0.514532289
     0.256021289  0.500000000  0.014532289
     0.321082279  0.000000000  0.014532289
     0.733135212  0.500000000  0.014532289
     0.353612774  0.250000000  0.514532289
     0.635543728  0.750000000  0.514532289
     0.299395282  0.500000000  0.014532289
     0.375299770  0.750000000  0.514532289
     0.266864788  0.250000000  0.514532289
     0.743978711  0.250000000  0.514532289
     0.711448216  0.000000000  0.014532289
     0.342769275  0.500000000  0.014532289
     0.277708286  0.000000000  0.014532289
     0.245177791  0.750000000  0.514532289
     0.646387226  0.500000000  0.271801134
     0.581326237  0.000000000  0.271801134
     0.494578251  0.000000000  0.271801134
     0.527108746  0.250000000  0.771801134
     0.678917721  0.750000000  0.771801134
     0.613856732  0.250000000  0.771801134
     0.342769275  0.500000000  0.271801134
     0.516265247  0.500000000  0.271801134
     0.548795742  0.750000000  0.771801134
     0.505421749  0.750000000  0.771801134
     0.733135212  0.500000000  0.271801134
     0.537952244  0.000000000  0.271801134
     0.570482739  0.250000000  0.771801134
     0.245177791  0.750000000  0.771801134
     0.266864788  0.250000000  0.771801134
     0.234334293  0.000000000  0.271801134
     0.559639240  0.500000000  0.271801134
     0.592169735  0.750000000  0.771801134
     0.288551784  0.750000000  0.771801134
     0.256021289  0.500000000  0.271801134
     0.483734753  0.250000000  0.771801134
     0.277708286  0.000000000  0.271801134
     0.375299770  0.750000000  0.771801134
     0.353612774  0.250000000  0.771801134
     0.364456272  0.000000000  0.271801134
     0.396986767  0.250000000  0.771801134
     0.722291714  0.750000000  0.771801134
     0.689761219  0.500000000  0.271801134
     0.321082279  0.000000000  0.271801134
     0.386143268  0.500000000  0.271801134
     0.418673763  0.750000000  0.771801134
     0.657230725  0.250000000  0.771801134
     0.711448216  0.000000000  0.271801134
     0.472891254  0.500000000  0.271801134
     0.743978711  0.250000000  0.771801134
     0.440360760  0.250000000  0.771801134
     0.331925777  0.750000000  0.771801134
     0.635543728  0.750000000  0.771801134
     0.299395282  0.500000000  0.271801134
     0.429517261  0.500000000  0.271801134
     0.462047756  0.750000000  0.771801134
     0.700604718  0.250000000  0.771801134
     0.668074223  0.000000000  0.271801134
     0.451204258  0.000000000  0.271801134
     0.603013233  0.500000000  0.271801134
     0.310238781  0.250000000  0.771801134
     0.407830265  0.000000000  0.271801134
     0.624700230  0.000000000  0.271801134
     0.668074223  0.000000000  0.741366530
     0.657230725  0.250000000  0.241366530
     0.646387226  0.500000000  0.741366530
     0.678917721  0.750000000  0.241366530
     0.700604718  0.250000000  0.241366530
     0.689761219  0.500000000  0.741366530
     0.722291714  0.750000000  0.241366530
     0.711448216  0.000000000  0.741366530
     0.743978711  0.250000000  0.241366530
     0.624700230  0.000000000  0.741366530
     0.635543728  0.750000000  0.241366530
     0.505421749  0.750000000  0.241366530
     0.613856732  0.250000000  0.241366530
     0.396986767  0.250000000  0.241366530
     0.364456272  0.000000000  0.741366530
     0.375299770  0.750000000  0.241366530
     0.342769275  0.500000000  0.741366530
     0.353612774  0.250000000  0.241366530
     0.321082279  0.000000000  0.741366530
     0.386143268  0.500000000  0.741366530
     0.331925777  0.750000000  0.241366530
     0.310238781  0.250000000  0.241366530
     0.277708286  0.000000000  0.741366530
     0.288551784  0.750000000  0.241366530
     0.256021289  0.500000000  0.741366530
     0.266864788  0.250000000  0.241366530
     0.234334293  0.000000000  0.741366530
     0.299395282  0.500000000  0.741366530
     0.418673763  0.750000000  0.241366530
     0.407830265  0.000000000  0.741366530
     0.440360760  0.250000000  0.241366530
     0.581326237  0.000000000  0.741366530
     0.592169735  0.750000000  0.241366530
     0.559639240  0.500000000  0.741366530
     0.570482739  0.250000000  0.241366530
     0.537952244  0.000000000  0.741366530
     0.548795742  0.750000000  0.241366530
     0.516265247  0.500000000  0.741366530
     0.527108746  0.250000000  0.241366530
     0.494578251  0.000000000  0.741366530
     0.733135212  0.500000000  0.741366530
     0.472891254  0.500000000  0.741366530
     0.483734753  0.250000000  0.241366530
     0.451204258  0.000000000  0.741366530
     0.462047756  0.750000000  0.241366530
     0.429517261  0.500000000  0.741366530
     0.603013233  0.500000000  0.741366530
     0.245177791  0.750000000  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:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.010793229  0.004559344  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.021023400  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.011716715  0.021023400  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.021023  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.021023  0.047101      4.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.021023  0.094201      4.000000
  0.000000  0.042047  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=  14516
   dimension x,y,z NGX =   960 NGY =  108 NGZ =   42
   dimension x,y,z NGXF=  1920 NGYF=  216 NGZF=   84
   support grid    NGXF=  1920 NGYF=  216 NGZF=   84
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  17.23, 17.39, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.45, 34.77, 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. 226.63 25.26 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=  -0.196E-24a.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.               =      25.99       175.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825586  1.560132  9.273630  0.681593
  Thomas-Fermi vector in A             =   1.937471
 
 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 :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  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
   0.00000000  0.02102340  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.02102340  0.04710068       0.160
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.02102340  0.09420136       0.160
   0.00000000  0.04204680  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
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.23433429  0.00000000  0.01453229
   0.36445627  0.00000000  0.01453229
   0.39698677  0.25000000  0.51453229
   0.38614327  0.50000000  0.01453229
   0.41867376  0.75000000  0.51453229
   0.72229171  0.75000000  0.51453229
   0.40783026  0.00000000  0.01453229
   0.44036076  0.25000000  0.51453229
   0.65723072  0.25000000  0.51453229
   0.42951726  0.50000000  0.01453229
   0.46204776  0.75000000  0.51453229
   0.45120426  0.00000000  0.01453229
   0.48373475  0.25000000  0.51453229
   0.70060472  0.25000000  0.51453229
   0.62470023  0.00000000  0.01453229
   0.66807422  0.00000000  0.01453229
   0.50542175  0.75000000  0.51453229
   0.49457825  0.00000000  0.01453229
   0.52710875  0.25000000  0.51453229
   0.51626525  0.50000000  0.01453229
   0.54879574  0.75000000  0.51453229
   0.67891772  0.75000000  0.51453229
   0.64638723  0.50000000  0.01453229
   0.53795224  0.00000000  0.01453229
   0.57048274  0.25000000  0.51453229
   0.61385673  0.25000000  0.51453229
   0.58132624  0.00000000  0.01453229
   0.55963924  0.50000000  0.01453229
   0.59216974  0.75000000  0.51453229
   0.47289125  0.50000000  0.01453229
   0.60301323  0.50000000  0.01453229
   0.68976122  0.50000000  0.01453229
   0.31023878  0.25000000  0.51453229
   0.33192578  0.75000000  0.51453229
   0.28855178  0.75000000  0.51453229
   0.25602129  0.50000000  0.01453229
   0.32108228  0.00000000  0.01453229
   0.73313521  0.50000000  0.01453229
   0.35361277  0.25000000  0.51453229
   0.63554373  0.75000000  0.51453229
   0.29939528  0.50000000  0.01453229
   0.37529977  0.75000000  0.51453229
   0.26686479  0.25000000  0.51453229
   0.74397871  0.25000000  0.51453229
   0.71144822  0.00000000  0.01453229
   0.34276928  0.50000000  0.01453229
   0.27770829  0.00000000  0.01453229
   0.24517779  0.75000000  0.51453229
   0.64638723  0.50000000  0.27180113
   0.58132624  0.00000000  0.27180113
   0.49457825  0.00000000  0.27180113
   0.52710875  0.25000000  0.77180113
   0.67891772  0.75000000  0.77180113
   0.61385673  0.25000000  0.77180113
   0.34276928  0.50000000  0.27180113
   0.51626525  0.50000000  0.27180113
   0.54879574  0.75000000  0.77180113
   0.50542175  0.75000000  0.77180113
   0.73313521  0.50000000  0.27180113
   0.53795224  0.00000000  0.27180113
   0.57048274  0.25000000  0.77180113
   0.24517779  0.75000000  0.77180113
   0.26686479  0.25000000  0.77180113
   0.23433429  0.00000000  0.27180113
   0.55963924  0.50000000  0.27180113
   0.59216974  0.75000000  0.77180113
   0.28855178  0.75000000  0.77180113
   0.25602129  0.50000000  0.27180113
   0.48373475  0.25000000  0.77180113
   0.27770829  0.00000000  0.27180113
   0.37529977  0.75000000  0.77180113
   0.35361277  0.25000000  0.77180113
   0.36445627  0.00000000  0.27180113
   0.39698677  0.25000000  0.77180113
   0.72229171  0.75000000  0.77180113
   0.68976122  0.50000000  0.27180113
   0.32108228  0.00000000  0.27180113
   0.38614327  0.50000000  0.27180113
   0.41867376  0.75000000  0.77180113
   0.65723072  0.25000000  0.77180113
   0.71144822  0.00000000  0.27180113
   0.47289125  0.50000000  0.27180113
   0.74397871  0.25000000  0.77180113
   0.44036076  0.25000000  0.77180113
   0.33192578  0.75000000  0.77180113
   0.63554373  0.75000000  0.77180113
   0.29939528  0.50000000  0.27180113
   0.42951726  0.50000000  0.27180113
   0.46204776  0.75000000  0.77180113
   0.70060472  0.25000000  0.77180113
   0.66807422  0.00000000  0.27180113
   0.45120426  0.00000000  0.27180113
   0.60301323  0.50000000  0.27180113
   0.31023878  0.25000000  0.77180113
   0.40783026  0.00000000  0.27180113
   0.62470023  0.00000000  0.27180113
   0.66807422  0.00000000  0.74136653
   0.65723072  0.25000000  0.24136653
   0.64638723  0.50000000  0.74136653
   0.67891772  0.75000000  0.24136653
   0.70060472  0.25000000  0.24136653
   0.68976122  0.50000000  0.74136653
   0.72229171  0.75000000  0.24136653
   0.71144822  0.00000000  0.74136653
   0.74397871  0.25000000  0.24136653
   0.62470023  0.00000000  0.74136653
   0.63554373  0.75000000  0.24136653
   0.50542175  0.75000000  0.24136653
   0.61385673  0.25000000  0.24136653
   0.39698677  0.25000000  0.24136653
   0.36445627  0.00000000  0.74136653
   0.37529977  0.75000000  0.24136653
   0.34276928  0.50000000  0.74136653
   0.35361277  0.25000000  0.24136653
   0.32108228  0.00000000  0.74136653
   0.38614327  0.50000000  0.74136653
   0.33192578  0.75000000  0.24136653
   0.31023878  0.25000000  0.24136653
   0.27770829  0.00000000  0.74136653
   0.28855178  0.75000000  0.24136653
   0.25602129  0.50000000  0.74136653
   0.26686479  0.25000000  0.24136653
   0.23433429  0.00000000  0.74136653
   0.29939528  0.50000000  0.74136653
   0.41867376  0.75000000  0.24136653
   0.40783026  0.00000000  0.74136653
   0.44036076  0.25000000  0.24136653
   0.58132624  0.00000000  0.74136653
   0.59216974  0.75000000  0.24136653
   0.55963924  0.50000000  0.74136653
   0.57048274  0.25000000  0.24136653
   0.53795224  0.00000000  0.74136653
   0.54879574  0.75000000  0.24136653
   0.51626525  0.50000000  0.74136653
   0.52710875  0.25000000  0.24136653
   0.49457825  0.00000000  0.74136653
   0.73313521  0.50000000  0.74136653
   0.47289125  0.50000000  0.74136653
   0.48373475  0.25000000  0.24136653
   0.45120426  0.00000000  0.74136653
   0.46204776  0.75000000  0.24136653
   0.42951726  0.50000000  0.74136653
   0.60301323  0.50000000  0.74136653
   0.24517779  0.75000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  21.71123222  0.00000000  0.06170734
  33.76712240  0.00000000  0.06170734
  35.77643743  2.37830226  2.18481886
  33.76712240  4.75660453  0.06170734
  35.77643743  7.13490679  2.18481886
  63.90684787  7.13490679  2.18481886
  37.78575246  0.00000000  0.06170734
  39.79506750  2.37830226  2.18481886
  59.88821781  2.37830226  2.18481886
  37.78575246  4.75660453  0.06170734
  39.79506750  7.13490679  2.18481886
  41.80438253  0.00000000  0.06170734
  43.81369756  2.37830226  2.18481886
  63.90684787  2.37830226  2.18481886
  57.87890278  0.00000000  0.06170734
  61.89753284  0.00000000  0.06170734
  43.81369756  7.13490679  2.18481886
  45.82301259  0.00000000  0.06170734
  47.83232762  2.37830226  2.18481886
  45.82301259  4.75660453  0.06170734
  47.83232762  7.13490679  2.18481886
  59.88821781  7.13490679  2.18481886
  57.87890278  4.75660453  0.06170734
  49.84164265  0.00000000  0.06170734
  51.85095768  2.37830226  2.18481886
  55.86958774  2.37830226  2.18481886
  53.86027271  0.00000000  0.06170734
  49.84164265  4.75660453  0.06170734
  51.85095768  7.13490679  2.18481886
  41.80438253  4.75660453  0.06170734
  53.86027271  4.75660453  0.06170734
  61.89753284  4.75660453  0.06170734
  27.73917731  2.37830226  2.18481886
  27.73917731  7.13490679  2.18481886
  23.72054725  7.13490679  2.18481886
  21.71123222  4.75660453  0.06170734
  29.74849234  0.00000000  0.06170734
  65.91616290  4.75660453  0.06170734
  31.75780737  2.37830226  2.18481886
  55.86958774  7.13490679  2.18481886
  25.72986228  4.75660453  0.06170734
  31.75780737  7.13490679  2.18481886
  23.72054725  2.37830226  2.18481886
  67.92547793  2.37830226  2.18481886
  65.91616290  0.00000000  0.06170734
  29.74849234  4.75660453  0.06170734
  25.72986228  0.00000000  0.06170734
  19.70191719  7.13490679  2.18481886
  57.87890278  4.75660453  1.15412824
  53.86027271  0.00000000  1.15412824
  45.82301259  0.00000000  1.15412824
  47.83232762  2.37830226  3.27723975
  59.88821781  7.13490679  3.27723975
  55.86958774  2.37830226  3.27723975
  29.74849234  4.75660453  1.15412824
  45.82301259  4.75660453  1.15412824
  47.83232762  7.13490679  3.27723975
  43.81369756  7.13490679  3.27723975
  65.91616290  4.75660453  1.15412824
  49.84164265  0.00000000  1.15412824
  51.85095768  2.37830226  3.27723975
  19.70191719  7.13490679  3.27723975
  23.72054725  2.37830226  3.27723975
  21.71123222  0.00000000  1.15412824
  49.84164265  4.75660453  1.15412824
  51.85095768  7.13490679  3.27723975
  23.72054725  7.13490679  3.27723975
  21.71123222  4.75660453  1.15412824
  43.81369756  2.37830226  3.27723975
  25.72986228  0.00000000  1.15412824
  31.75780737  7.13490679  3.27723975
  31.75780737  2.37830226  3.27723975
  33.76712240  0.00000000  1.15412824
  35.77643743  2.37830226  3.27723975
  63.90684787  7.13490679  3.27723975
  61.89753284  4.75660453  1.15412824
  29.74849234  0.00000000  1.15412824
  33.76712240  4.75660453  1.15412824
  35.77643743  7.13490679  3.27723975
  59.88821781  2.37830226  3.27723975
  65.91616290  0.00000000  1.15412824
  41.80438253  4.75660453  1.15412824
  67.92547793  2.37830226  3.27723975
  39.79506750  2.37830226  3.27723975
  27.73917731  7.13490679  3.27723975
  55.86958774  7.13490679  3.27723975
  25.72986228  4.75660453  1.15412824
  37.78575246  4.75660453  1.15412824
  39.79506750  7.13490679  3.27723975
  63.90684787  2.37830226  3.27723975
  61.89753284  0.00000000  1.15412824
  41.80438253  0.00000000  1.15412824
  53.86027271  4.75660453  1.15412824
  27.73917731  2.37830226  3.27723975
  37.78575246  0.00000000  1.15412824
  57.87890278  0.00000000  1.15412824
  61.89753284  0.00000000  3.14800763
  59.88821781  2.37830226  1.02489612
  57.87890278  4.75660453  3.14800763
  59.88821781  7.13490679  1.02489612
  63.90684787  2.37830226  1.02489612
  61.89753284  4.75660453  3.14800763
  63.90684787  7.13490679  1.02489612
  65.91616290  0.00000000  3.14800763
  67.92547793  2.37830226  1.02489612
  57.87890278  0.00000000  3.14800763
  55.86958774  7.13490679  1.02489612
  43.81369756  7.13490679  1.02489612
  55.86958774  2.37830226  1.02489612
  35.77643743  2.37830226  1.02489612
  33.76712240  0.00000000  3.14800763
  31.75780737  7.13490679  1.02489612
  29.74849234  4.75660453  3.14800763
  31.75780737  2.37830226  1.02489612
  29.74849234  0.00000000  3.14800763
  33.76712240  4.75660453  3.14800763
  27.73917731  7.13490679  1.02489612
  27.73917731  2.37830226  1.02489612
  25.72986228  0.00000000  3.14800763
  23.72054725  7.13490679  1.02489612
  21.71123222  4.75660453  3.14800763
  23.72054725  2.37830226  1.02489612
  21.71123222  0.00000000  3.14800763
  25.72986228  4.75660453  3.14800763
  35.77643743  7.13490679  1.02489612
  37.78575246  0.00000000  3.14800763
  39.79506750  2.37830226  1.02489612
  53.86027271  0.00000000  3.14800763
  51.85095768  7.13490679  1.02489612
  49.84164265  4.75660453  3.14800763
  51.85095768  2.37830226  1.02489612
  49.84164265  0.00000000  3.14800763
  47.83232762  7.13490679  1.02489612
  45.82301259  4.75660453  3.14800763
  47.83232762  2.37830226  1.02489612
  45.82301259  0.00000000  3.14800763
  65.91616290  4.75660453  3.14800763
  41.80438253  4.75660453  3.14800763
  43.81369756  2.37830226  1.02489612
  41.80438253  0.00000000  3.14800763
  39.79506750  7.13490679  1.02489612
  37.78575246  4.75660453  3.14800763
  53.86027271  4.75660453  3.14800763
  19.70191719  7.13490679  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  229815
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  229577
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  229709
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  229601
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  229555
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  229549
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  229196
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  229202
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  229277

 maximum and minimum number of plane-waves per node :     57790    57181

 maximum number of plane-waves:    229815
 maximum index in each direction: 
   IXMAX=  226   IYMAX=   25   IZMAX=   10
   IXMIN= -226   IYMIN=  -25   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  1213478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232259. kBytes
   fftplans  :     107054. kBytes
   grid      :     185886. kBytes
   one-center:        110. kBytes
   wavefun   :     658169. kBytes
 
     INWAV:  cpu time     31.2704: real time     31.4311
 Broyden mixing: mesh for mixing (old mesh)
   NGX =453   NGY = 51   NGZ = 21
  (NGX  =***   NGY  =216   NGZ  = 84)
  gives a total of 485163 points

 initial charge density was supplied:
 number of electron     479.9999997 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          979 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.114
 Maximum number of real-space cells 1x 4x 9
 Maximum number of reciprocal cells14x 2x 1

    FEWALD:  cpu time      0.0057: real time      0.0057


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




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


    POTLOK:  cpu time      1.6781: real time      1.6887
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    610.5562: real time    615.7107
 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:    0.148360;  480.000000 electrons
         Band energy:-0.528297E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0816: real time      0.0819
    CHARGE:  cpu time     12.3004: real time     12.3910
    MIXING:  cpu time      0.0545: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time    624.6849: real time    629.9414

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.9597096E+03  (-0.3518539E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180470 magnetization 

 Broyden mixing:
  rms(total) = 0.62950E-02    rms(broyden)= 0.62950E-02
  rms(prec ) = 0.63296E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784832.07415561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19338222
  PAW double counting   =     43355.45218293   -43455.53898761
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5282.96617913
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70957181 eV

  energy without entropy =     -959.70957181  energy(sigma->0) =     -959.70957181


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




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


    POTLOK:  cpu time      1.6681: real time      1.6788
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time    729.6191: real time    735.8366
 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:    0.148878;  480.000000 electrons
         Band energy:-0.528273E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0804: real time      0.0807
    CHARGE:  cpu time     12.2507: real time     12.3521
    MIXING:  cpu time      0.0571: real time      0.0573
    --------------------------------------------
      LOOP:  cpu time    743.6896: real time    750.0198

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.2962459E-04  (-0.7585171E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179779 magnetization 

 Broyden mixing:
  rms(total) = 0.34853E-02    rms(broyden)= 0.34853E-02
  rms(prec ) = 0.35304E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8388
  1.8388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784832.31097430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19700514
  PAW double counting   =     43355.27866608   -43455.36612524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5282.73229927
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70954219 eV

  energy without entropy =     -959.70954219  energy(sigma->0) =     -959.70954219


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




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


    POTLOK:  cpu time      1.6578: real time      1.6671
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time    642.5072: real time    647.9754
 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:    0.149743;  480.000000 electrons
         Band energy:-0.528237E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0798: real time      0.0801
    CHARGE:  cpu time     12.3336: real time     12.4164
    MIXING:  cpu time      0.0535: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time    656.6431: real time    662.2040

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) :-0.9237781E-05  (-0.7198241E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179549 magnetization 

 Broyden mixing:
  rms(total) = 0.98270E-03    rms(broyden)= 0.98270E-03
  rms(prec ) = 0.11141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4149
  0.8313  1.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784832.67245119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19948254
  PAW double counting   =     43355.10649883   -43455.19441316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5282.37285384
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70955142 eV

  energy without entropy =     -959.70955142  energy(sigma->0) =     -959.70955142


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




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


    POTLOK:  cpu time      1.6349: real time      1.6456
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time    641.7144: real time    647.2965
 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:    0.150222;  480.000000 electrons
         Band energy:-0.528220E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0798: real time      0.0801
    CHARGE:  cpu time     12.2142: real time     12.2943
    MIXING:  cpu time      0.0551: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time    655.7245: real time    661.3982

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) :-0.7539456E-05  (-0.9600885E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179337 magnetization 

 Broyden mixing:
  rms(total) = 0.64933E-03    rms(broyden)= 0.64932E-03
  rms(prec ) = 0.82805E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3211
  1.6751  0.9117  1.3764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784832.84496834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19923589
  PAW double counting   =     43355.18213140   -43455.27004343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5282.20009989
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70955896 eV

  energy without entropy =     -959.70955896  energy(sigma->0) =     -959.70955896


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




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


    POTLOK:  cpu time      1.6362: real time      1.6491
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    480.8984: real time    485.0260
 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:    0.150764;  480.000000 electrons
         Band energy:-0.528200E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0801: real time      0.0803
    CHARGE:  cpu time     12.3276: real time     12.4090
    MIXING:  cpu time      0.0547: real time      0.0549
    --------------------------------------------
      LOOP:  cpu time    495.0209: real time    499.2435

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.7754956E-05  (-0.1673888E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179236 magnetization 

 Broyden mixing:
  rms(total) = 0.38298E-03    rms(broyden)= 0.38298E-03
  rms(prec ) = 0.63255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5157
  2.0741  2.0741  0.9409  0.9738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784833.04426004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19913201
  PAW double counting   =     43355.21335131   -43455.30119637
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5282.00077903
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70956672 eV

  energy without entropy =     -959.70956672  energy(sigma->0) =     -959.70956672


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




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


    POTLOK:  cpu time      1.6344: real time      1.6475
    SETDIJ:  cpu time      0.0231: real time      0.0232
     EDDAV:  cpu time    479.2260: real time    483.3708
 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:    0.151725;  480.000000 electrons
         Band energy:-0.528164E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0800: real time      0.0803
    CHARGE:  cpu time     12.2240: real time     12.3152
    MIXING:  cpu time      0.0587: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    493.2462: real time    497.4960

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) :-0.1353975E-04  (-0.9240861E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179310 magnetization 

 Broyden mixing:
  rms(total) = 0.24338E-03    rms(broyden)= 0.24338E-03
  rms(prec ) = 0.54554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4350
  2.4394  1.4999  1.4999  0.8678  0.8678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784833.40658817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19918399
  PAW double counting   =     43355.24956508   -43455.33736080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5281.63856576
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70958026 eV

  energy without entropy =     -959.70958026  energy(sigma->0) =     -959.70958026


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




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


    POTLOK:  cpu time      1.6451: real time      1.6546
    SETDIJ:  cpu time      0.0226: real time      0.0226
     EDDAV:  cpu time    538.6057: real time    543.1526
 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:    0.152269;  480.000000 electrons
         Band energy:-0.528143E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0788: real time      0.0791
    CHARGE:  cpu time     12.4249: real time     12.5155
    MIXING:  cpu time      0.0588: real time      0.0591
    --------------------------------------------
      LOOP:  cpu time    552.8358: real time    557.4835

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.6743197E-05  (-0.2932342E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179346 magnetization 

 Broyden mixing:
  rms(total) = 0.25637E-03    rms(broyden)= 0.25636E-03
  rms(prec ) = 0.54270E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2587
  2.4610  1.5215  1.5215  0.8558  0.8558  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784833.61437677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19925234
  PAW double counting   =     43355.26367172   -43455.35148946
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5281.43083023
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70958700 eV

  energy without entropy =     -959.70958700  energy(sigma->0) =     -959.70958700


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




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


    POTLOK:  cpu time      1.6553: real time      1.6650
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time    455.7336: real time    459.5812
 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:    0.152616;  480.000000 electrons
         Band energy:-0.528130E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0796: real time      0.0800
    CHARGE:  cpu time     12.2346: real time     12.3190
    MIXING:  cpu time      0.0586: real time      0.0590
    --------------------------------------------
      LOOP:  cpu time    469.7752: real time    473.7176

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.3714173E-05  (-0.6821812E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179298 magnetization 

 Broyden mixing:
  rms(total) = 0.22906E-03    rms(broyden)= 0.22906E-03
  rms(prec ) = 0.52575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2069
  2.4488  1.5017  1.5017  0.8672  0.8672  0.6307  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784833.75006958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19935044
  PAW double counting   =     43355.24337958   -43455.33121853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5281.29521803
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70959072 eV

  energy without entropy =     -959.70959072  energy(sigma->0) =     -959.70959072


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




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


    POTLOK:  cpu time      1.6411: real time      1.6512
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    469.6433: real time    474.1163
 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:    0.153516;  480.000000 electrons
         Band energy:-0.528095E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0799: real time      0.0802
    CHARGE:  cpu time     12.5223: real time     12.6032
    MIXING:  cpu time      0.0590: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time    483.9707: real time    488.5356

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.9763382E-05  (-0.3094414E-08)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179280 magnetization 

 Broyden mixing:
  rms(total) = 0.20777E-03    rms(broyden)= 0.20777E-03
  rms(prec ) = 0.50490E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  3.4924  2.4225  1.5338  1.5338  0.8531  0.8531  0.8926  0.7764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784834.09937870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19939162
  PAW double counting   =     43355.21505405   -43455.30288917
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5280.94596368
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70960048 eV

  energy without entropy =     -959.70960048  energy(sigma->0) =     -959.70960048


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




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


    POTLOK:  cpu time      1.6566: real time      1.6655
    SETDIJ:  cpu time      0.0258: real time      0.0259
     EDDAV:  cpu time    610.3439: real time    615.5419
 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:    0.159729;  480.000000 electrons
         Band energy:-0.527851E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0800: real time      0.0803
    CHARGE:  cpu time     12.2101: real time     12.2944
    MIXING:  cpu time      0.0624: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time    624.3788: real time    629.6708

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) :-0.5921225E-04  (-0.5235754E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179165 magnetization 

 Broyden mixing:
  rms(total) = 0.50159E-03    rms(broyden)= 0.50159E-03
  rms(prec ) = 0.62689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3767
  3.4954  2.4241  1.5335  1.5335  0.8503  0.8503  0.8763  0.7805  0.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784836.53201930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19968210
  PAW double counting   =     43355.08868079   -43455.17649579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5278.51369288
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70965969 eV

  energy without entropy =     -959.70965969  energy(sigma->0) =     -959.70965969


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




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


    POTLOK:  cpu time      1.6547: real time      1.6645
    SETDIJ:  cpu time      0.0247: real time      0.0248
     EDDAV:  cpu time    591.9243: real time    597.0136
 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:    0.160150;  480.000000 electrons
         Band energy:-0.527835E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0793: real time      0.0796
    CHARGE:  cpu time     12.3246: real time     12.4056
    MIXING:  cpu time      0.0684: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    606.0760: real time    611.2572

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) :-0.3049674E-05  (-0.1270861E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179149 magnetization 

 Broyden mixing:
  rms(total) = 0.46587E-03    rms(broyden)= 0.46586E-03
  rms(prec ) = 0.59463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2562
  3.4858  2.4235  1.5335  1.5335  0.8495  0.8495  0.8772  0.7830  0.1286  0.0978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784836.69631111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19973600
  PAW double counting   =     43355.09249874   -43455.18031485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5278.34945693
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70966274 eV

  energy without entropy =     -959.70966274  energy(sigma->0) =     -959.70966274


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




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


    POTLOK:  cpu time      1.6668: real time      1.6761
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    481.4749: real time    485.5806
 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:    0.160435;  480.000000 electrons
         Band energy:-0.527824E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0808: real time      0.0812
    CHARGE:  cpu time     12.2250: real time     12.3101
    MIXING:  cpu time      0.0674: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    495.5352: real time    499.7363

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) :-0.1323970E-05  (-0.1007284E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179165 magnetization 

 Broyden mixing:
  rms(total) = 0.34284E-03    rms(broyden)= 0.34284E-03
  rms(prec ) = 0.50078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3858
  4.3567  2.4085  0.8248  0.8248  1.2665  1.1414  1.1414  0.8820  0.8820  0.8098
  0.7058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784836.80843784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19970192
  PAW double counting   =     43355.10881252   -43455.19661620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5278.23730987
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70966407 eV

  energy without entropy =     -959.70966407  energy(sigma->0) =     -959.70966407


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




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


    POTLOK:  cpu time      1.6603: real time      1.6701
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time    485.9951: real time    490.1429
 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:    0.165125;  480.000000 electrons
         Band energy:-0.527636E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0792: real time      0.0796
    CHARGE:  cpu time     12.3055: real time     12.3895
    MIXING:  cpu time      0.0688: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    500.1363: real time    504.3789

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.2107654E-04  (-0.5544206E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179169 magnetization 

 Broyden mixing:
  rms(total) = 0.26025E-03    rms(broyden)= 0.26024E-03
  rms(prec ) = 0.40464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7372
  8.0124  2.1142  2.1142  1.5864  1.5864  1.0011  0.9185  0.9185  0.6765  0.6765
  0.6209  0.6209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784838.68294382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19989716
  PAW double counting   =     43355.14489111   -43455.23268848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5276.36302651
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70968514 eV

  energy without entropy =     -959.70968514  energy(sigma->0) =     -959.70968514


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




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


    POTLOK:  cpu time      1.6640: real time      1.6740
    SETDIJ:  cpu time      0.0240: real time      0.0241
     EDDAV:  cpu time    633.8023: real time    639.2483
 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:    0.169492;  480.000000 electrons
         Band energy:-0.527459E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0818: real time      0.0822
    CHARGE:  cpu time     12.2364: real time     12.3364
    MIXING:  cpu time      0.0716: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time    647.8801: real time    653.4370

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) :-0.1469459E-04  (-0.7357124E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179122 magnetization 

 Broyden mixing:
  rms(total) = 0.39866E-03    rms(broyden)= 0.39866E-03
  rms(prec ) = 0.48045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7791
  9.6715  2.1855  2.1855  1.4836  1.4836  1.0173  1.0173  0.5945  0.5945  0.8997
  0.7236  0.7236  0.5487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784840.45355581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20004446
  PAW double counting   =     43355.18697160   -43455.27475658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5274.59258891
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70969984 eV

  energy without entropy =     -959.70969984  energy(sigma->0) =     -959.70969984


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




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


    POTLOK:  cpu time      1.6652: real time      1.6750
    SETDIJ:  cpu time      0.0251: real time      0.0252
     EDDAV:  cpu time    596.4324: real time    601.6086
 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:    0.170775;  480.000000 electrons
         Band energy:-0.527406E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0815: real time      0.0818
    CHARGE:  cpu time     12.3196: real time     12.4059
    MIXING:  cpu time      0.0733: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time    610.5972: real time    615.8706

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) :-0.9087547E-05  (-0.1366106E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179225 magnetization 

 Broyden mixing:
  rms(total) = 0.37248E-03    rms(broyden)= 0.37248E-03
  rms(prec ) = 0.45636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8460
 11.4293  2.4170  2.0953  1.5267  1.5267  0.8902  0.8902  0.8453  0.6950  0.6950
  0.7965  0.7965  0.6197  0.6197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784840.98174400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19993721
  PAW double counting   =     43355.18478204   -43455.27255512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5274.06431446
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70970892 eV

  energy without entropy =     -959.70970892  energy(sigma->0) =     -959.70970892


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




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


    POTLOK:  cpu time      1.6698: real time      1.6813
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    477.7496: real time    481.7647
 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:    0.171140;  480.000000 electrons
         Band energy:-0.527391E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0801: real time      0.0805
    CHARGE:  cpu time     12.2405: real time     12.3216
    MIXING:  cpu time      0.0797: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    491.8405: real time    495.9491

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) :-0.2065673E-05  (-0.1925639E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179207 magnetization 

 Broyden mixing:
  rms(total) = 0.37045E-03    rms(broyden)= 0.37044E-03
  rms(prec ) = 0.45230E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8689
 12.7821  2.4509  2.1044  1.4653  1.4653  1.0573  1.0573  0.6006  0.6006  0.8589
  0.8589  0.8295  0.7510  0.5757  0.5757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784841.13504276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19998891
  PAW double counting   =     43355.17873524   -43455.26651617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5273.91106161
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70971099 eV

  energy without entropy =     -959.70971099  energy(sigma->0) =     -959.70971099


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




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


    POTLOK:  cpu time      1.6717: real time      1.6822
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time    453.6860: real time    457.5172
 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:    0.171871;  480.000000 electrons
         Band energy:-0.527360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0800: real time      0.0804
    CHARGE:  cpu time     12.3210: real time     12.4002
    MIXING:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time    467.8629: real time    471.7848

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.6589136E-05  (-0.2316343E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179187 magnetization 

 Broyden mixing:
  rms(total) = 0.24445E-03    rms(broyden)= 0.24445E-03
  rms(prec ) = 0.35020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2150
 17.4467  2.9662  2.2178  1.6449  1.6449  1.3659  1.3659  0.6022  0.6022  0.9330
  0.9330  0.8455  0.7677  0.7677  0.6685  0.6685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784841.44317538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19996806
  PAW double counting   =     43355.17201285   -43455.25978637
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5273.60292215
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70971758 eV

  energy without entropy =     -959.70971758  energy(sigma->0) =     -959.70971758


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




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


    POTLOK:  cpu time      1.6758: real time      1.6854
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time    595.6009: real time    600.6561
 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:    0.176266;  480.000000 electrons
         Band energy:-0.527174E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0793: real time      0.0797
    CHARGE:  cpu time     12.1972: real time     12.2796
    MIXING:  cpu time      0.0834: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    609.6530: real time    614.8012

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) :-0.4409457E-04  (-0.3696500E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179246 magnetization 

 Broyden mixing:
  rms(total) = 0.58004E-03    rms(broyden)= 0.58003E-03
  rms(prec ) = 0.61526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1387
 17.8897  2.8530  2.3570  1.6143  1.6143  1.4233  1.4233  0.5973  0.5973  0.9130
  0.9130  0.8356  0.7175  0.7175  0.6596  0.6596  0.5734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784843.30656497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19997684
  PAW double counting   =     43355.14219918   -43455.22995188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5271.73960625
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70976167 eV

  energy without entropy =     -959.70976167  energy(sigma->0) =     -959.70976167


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




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


    POTLOK:  cpu time      1.6700: real time      1.6793
    SETDIJ:  cpu time      0.0250: real time      0.0252
     EDDAV:  cpu time    615.2535: real time    620.4082
 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:    0.176803;  480.000000 electrons
         Band energy:-0.527151E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0807: real time      0.0811
    CHARGE:  cpu time     12.2858: real time     12.3712
    MIXING:  cpu time      0.0874: real time      0.0880
    --------------------------------------------
      LOOP:  cpu time    629.4025: real time    634.6530

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) :-0.5639122E-05  (-0.6581469E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179073 magnetization 

 Broyden mixing:
  rms(total) = 0.66372E-03    rms(broyden)= 0.66372E-03
  rms(prec ) = 0.69343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0284
 17.9337  2.8846  2.3280  1.5962  1.5962  1.4173  1.4173  0.5958  0.5958  0.9170
  0.9170  0.8396  0.7239  0.7239  0.6554  0.6554  0.5824  0.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784843.53796281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20017603
  PAW double counting   =     43355.14463226   -43455.23241110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5271.50838709
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70976731 eV

  energy without entropy =     -959.70976731  energy(sigma->0) =     -959.70976731


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




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


    POTLOK:  cpu time      1.6702: real time      1.6817
    SETDIJ:  cpu time      0.0230: real time      0.0230
     EDDAV:  cpu time    472.0677: real time    475.9898
 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:    0.177262;  480.000000 electrons
         Band energy:-0.527131E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0780: real time      0.0783
    CHARGE:  cpu time     12.2097: real time     12.2950
    MIXING:  cpu time      0.0917: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time    486.1403: real time    490.1600

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.3243083E-05  (-0.1031057E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179131 magnetization 

 Broyden mixing:
  rms(total) = 0.44064E-03    rms(broyden)= 0.44064E-03
  rms(prec ) = 0.47980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2911
 20.4000  4.6799  2.5033  1.5258  1.5258  1.6099  1.6099  1.5368  0.5979  0.5979
  0.9673  0.9081  0.9081  0.7963  0.7963  0.7384  0.6653  0.6653  0.4984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784843.73466741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20014869
  PAW double counting   =     43355.16001266   -43455.24779326
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5271.31165663
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70977056 eV

  energy without entropy =     -959.70977056  energy(sigma->0) =     -959.70977056


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




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


    POTLOK:  cpu time      1.6753: real time      1.6843
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time    569.0501: real time    573.8972
 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:    0.180931;  480.000000 electrons
         Band energy:-0.526973E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0785: real time      0.0789
    CHARGE:  cpu time     12.3275: real time     12.4046
    MIXING:  cpu time      0.1004: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time    583.2536: real time    588.1878

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) :-0.1389023E-04  (-0.3022522E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179112 magnetization 

 Broyden mixing:
  rms(total) = 0.26350E-03    rms(broyden)= 0.26350E-03
  rms(prec ) = 0.30177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2750
 20.8583  5.5167  2.5410  1.5797  1.5797  1.7735  1.4681  1.4681  0.5980  0.5980
  1.1030  0.8183  0.8183  0.8616  0.8616  0.7539  0.6501  0.6501  0.5011  0.5011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784845.32097898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20032321
  PAW double counting   =     43355.20670112   -43455.29449915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5269.72551605
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70978445 eV

  energy without entropy =     -959.70978445  energy(sigma->0) =     -959.70978445


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




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


    POTLOK:  cpu time      1.6847: real time      1.6941
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    641.5862: real time    646.9138
 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:    0.181637;  480.000000 electrons
         Band energy:-0.526941E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0796: real time      0.0800
    CHARGE:  cpu time     12.2309: real time     12.3267
    MIXING:  cpu time      0.0991: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time    655.6917: real time    661.1257

 eigenvalue-minimisations  :  7064
 total energy-change (2. order) :-0.1286986E-05  (-0.1140904E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179235 magnetization 

 Broyden mixing:
  rms(total) = 0.66630E-03    rms(broyden)= 0.66629E-03
  rms(prec ) = 0.68244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3774
 22.3334  7.6320  2.3033  2.3033  1.4530  1.4530  1.4217  1.4217  1.1568  0.9341
  0.9341  0.5975  0.5975  0.8562  0.8562  0.6527  0.6527  0.6571  0.6571  0.5262
  0.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784845.63643792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20022656
  PAW double counting   =     43355.20053746   -43455.28830558
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5269.40999166
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70978573 eV

  energy without entropy =     -959.70978573  energy(sigma->0) =     -959.70978573


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




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


    POTLOK:  cpu time      1.6631: real time      1.6738
    SETDIJ:  cpu time      0.0254: real time      0.0255
     EDDAV:  cpu time    514.3393: real time    518.6251
 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:    0.182256;  480.000000 electrons
         Band energy:-0.526912E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0814: real time      0.0818
    CHARGE:  cpu time     12.3124: real time     12.4108
    MIXING:  cpu time      0.1039: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time    528.5255: real time    532.9215

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.3857291E-05  (-0.2116758E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179129 magnetization 

 Broyden mixing:
  rms(total) = 0.31710E-03    rms(broyden)= 0.31709E-03
  rms(prec ) = 0.34325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3483
 22.8637  7.8894  2.6230  2.2052  1.4115  1.4115  1.4947  1.4947  0.9871  0.9871
  1.0451  0.5975  0.5975  0.8608  0.8608  0.7008  0.7008  0.5992  0.5992  0.6366
  0.6366  0.4593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784845.92414134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20034121
  PAW double counting   =     43355.14459866   -43455.23237562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5269.12239019
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70978188 eV

  energy without entropy =     -959.70978188  energy(sigma->0) =     -959.70978188


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




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


    POTLOK:  cpu time      1.6645: real time      1.6751
    SETDIJ:  cpu time      0.0284: real time      0.0286
     EDDAV:  cpu time    573.2720: real time    578.1483
 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:    0.182560;  480.000000 electrons
         Band energy:-0.526897E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0803: real time      0.0806
    CHARGE:  cpu time     12.1966: real time     12.2806
    MIXING:  cpu time      0.1079: real time      0.1087
    --------------------------------------------
      LOOP:  cpu time    587.3498: real time    592.3218

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.4362650E-05  (-0.4185098E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179091 magnetization 

 Broyden mixing:
  rms(total) = 0.27136E-03    rms(broyden)= 0.27135E-03
  rms(prec ) = 0.29851E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4714
 25.9415  9.1102  2.8139  1.9049  1.5699  1.5699  1.3957  1.3957  1.0895  1.0895
  0.5978  0.5978  0.9425  0.8759  0.8759  0.7523  0.7523  0.6948  0.6948  0.6555
  0.6555  0.4330  0.4330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784846.07477762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20034357
  PAW double counting   =     43355.12353970   -43455.21130760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5268.97176969
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70978624 eV

  energy without entropy =     -959.70978624  energy(sigma->0) =     -959.70978624


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




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


    POTLOK:  cpu time      1.6622: real time      1.6736
    SETDIJ:  cpu time      0.0235: real time      0.0236
     EDDAV:  cpu time    475.2951: real time    479.2505
 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:    0.182958;  480.000000 electrons
         Band energy:-0.526879E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0799: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time    477.0607: real time    481.0278

 eigenvalue-minimisations  :  4808
 total energy-change (2. order) :-0.1644366E-07  (-0.3069546E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179091 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784846.25873348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20031140
  PAW double counting   =     43355.13678682   -43455.22454719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5268.78778921
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70978625 eV

  energy without entropy =     -959.70978625  energy(sigma->0) =     -959.70978625


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




 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 -58.2402       2 -58.2601       3 -58.2573       4 -58.2582       5 -58.2558
       6 -58.2528       7 -58.2565       8 -58.2549       9 -58.2626      10 -58.2553
      11 -58.2545      12 -58.2547      13 -58.2544      14 -58.2616      15 -58.2608
      16 -58.2628      17 -58.2544      18 -58.2544      19 -58.2547      20 -58.2545
      21 -58.2553      22 -58.2626      23 -58.2622      24 -58.2549      25 -58.2565
      26 -58.2600      27 -58.2573      28 -58.2558      29 -58.2582      30 -58.2544
      31 -58.2591      32 -58.2624      33 -58.2628      34 -58.2622      35 -58.2624
      36 -58.2528      37 -58.2626      38 -58.2518      39 -58.2608      40 -58.2615
      41 -58.2626      42 -58.2591      43 -58.2635      44 -58.2402      45 -58.2635
      46 -58.2615      47 -58.2617      48 -58.2518      49 -41.9334      50 -41.9286
      51 -41.9257      52 -41.9260      53 -41.9337      54 -41.9314      55 -41.9329
      56 -41.9259      57 -41.9267      58 -41.9258      59 -41.9449      60 -41.9263
      61 -41.9278      62 -41.9449      63 -41.9277      64 -41.9641      65 -41.9272
      66 -41.9295      67 -41.9336      68 -41.9476      69 -41.9257      70 -41.9329
      71 -41.9305      72 -41.9322      73 -41.9314      74 -41.9286      75 -41.9476
      76 -41.9336      77 -41.9337      78 -41.9295      79 -41.9272      80 -41.9337
      81 -41.9277      82 -41.9258      83 -41.9641      84 -41.9263      85 -41.9334
      86 -41.9329      87 -41.9337      88 -41.9267      89 -41.9259      90 -41.9329
      91 -41.9337      92 -41.9260      93 -41.9305      94 -41.9338      95 -41.9278
      96 -41.9322      97 -71.8530      98 -71.8528      99 -71.8524     100 -71.8528
     101 -71.8519     102 -71.8527     103 -71.8557     104 -71.8520     105 -71.8573
     106 -71.8510     107 -71.8518     108 -71.8448     109 -71.8503     110 -71.8476
     111 -71.8503     112 -71.8494     113 -71.8518     114 -71.8511     115 -71.8528
     116 -71.8485     117 -71.8524     118 -71.8531     119 -71.8520     120 -71.8527
     121 -71.8557     122 -71.8520     123 -71.8573     124 -71.8529     125 -71.8461
     126 -71.8468     127 -71.8452     128 -71.8476     129 -71.8485     130 -71.8461
     131 -71.8468     132 -71.8452     133 -71.8456     134 -71.8448     135 -71.8450
     136 -71.8447     137 -71.8543     138 -71.8448     139 -71.8447     140 -71.8450
     141 -71.8448     142 -71.8456     143 -71.8494     144 -71.8543
 
 
 
 E-fermi :   0.1830     XC(G=0):  -3.9847     alpha+bet : -2.7538

 Fermi energy:         0.1829583500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1624      2.00000
      2     -21.1597      2.00000
      3     -21.1502      2.00000
      4     -21.1390      2.00000
      5     -21.1256      2.00000
      6     -21.1102      2.00000
      7     -21.0937      2.00000
      8     -21.0765      2.00000
      9     -21.0595      2.00000
     10     -21.0536      2.00000
     11     -21.0534      2.00000
     12     -21.0525      2.00000
     13     -21.0524      2.00000
     14     -21.0459      2.00000
     15     -21.0455      2.00000
     16     -21.0432      2.00000
     17     -21.0394      2.00000
     18     -21.0386      2.00000
     19     -21.0315      2.00000
     20     -21.0313      2.00000
     21     -21.0272      2.00000
     22     -21.0221      2.00000
     23     -21.0217      2.00000
     24     -21.0146      2.00000
     25     -21.0124      2.00000
     26     -21.0108      2.00000
     27     -21.0039      2.00000
     28     -21.0028      2.00000
     29     -20.9997      2.00000
     30     -20.9945      2.00000
     31     -20.9938      2.00000
     32     -20.9910      2.00000
     33     -20.9876      2.00000
     34     -20.9853      2.00000
     35     -20.9847      2.00000
     36     -20.9817      2.00000
     37     -20.9782      2.00000
     38     -20.9782      2.00000
     39     -20.9724      2.00000
     40     -20.9616      2.00000
     41     -20.9508      2.00000
     42     -20.9407      2.00000
     43     -20.9315      2.00000
     44     -20.9235      2.00000
     45     -20.9171      2.00000
     46     -20.9127      2.00000
     47     -20.9085      2.00000
     48     -20.9031      2.00000
     49     -12.1720      2.00000
     50     -12.1717      2.00000
     51     -12.1662      2.00000
     52     -12.1627      2.00000
     53     -12.1604      2.00000
     54     -12.1595      2.00000
     55     -12.1589      2.00000
     56     -12.1583      2.00000
     57     -12.1567      2.00000
     58     -12.1518      2.00000
     59     -12.1512      2.00000
     60     -12.1499      2.00000
     61     -12.1448      2.00000
     62     -12.1436      2.00000
     63     -12.1427      2.00000
     64     -12.1360      2.00000
     65     -12.1350      2.00000
     66     -12.1347      2.00000
     67     -12.1272      2.00000
     68     -12.1262      2.00000
     69     -12.1250      2.00000
     70     -12.1203      2.00000
     71     -12.1179      2.00000
     72     -12.1168      2.00000
     73     -12.1158      2.00000
     74     -12.1150      2.00000
     75     -12.1130      2.00000
     76     -12.1123      2.00000
     77     -12.1093      2.00000
     78     -12.1089      2.00000
     79     -12.1056      2.00000
     80     -12.1055      2.00000
     81     -12.1044      2.00000
     82     -12.1041      2.00000
     83     -12.1003      2.00000
     84     -12.0999      2.00000
     85     -12.0978      2.00000
     86     -12.0976      2.00000
     87     -12.0967      2.00000
     88     -12.0965      2.00000
     89     -12.0928      2.00000
     90     -12.0928      2.00000
     91     -12.0911      2.00000
     92     -12.0910      2.00000
     93     -12.0878      2.00000
     94     -12.0878      2.00000
     95     -12.0839      2.00000
     96     -12.0838      2.00000
     97      -8.2624      2.00000
     98      -8.2624      2.00000
     99      -8.2546      2.00000
    100      -8.2546      2.00000
    101      -8.2374      2.00000
    102      -8.2374      2.00000
    103      -8.2176      2.00000
    104      -8.2170      2.00000
    105      -8.2163      2.00000
    106      -8.2160      2.00000
    107      -8.2150      2.00000
    108      -8.2126      2.00000
    109      -8.2089      2.00000
    110      -8.2050      2.00000
    111      -8.1955      2.00000
    112      -8.1932      2.00000
    113      -8.1928      2.00000
    114      -8.1845      2.00000
    115      -8.1738      2.00000
    116      -8.1701      2.00000
    117      -8.1696      2.00000
    118      -8.1630      2.00000
    119      -8.1539      2.00000
    120      -8.1513      2.00000
    121      -8.1504      2.00000
    122      -8.1459      2.00000
    123      -8.1442      2.00000
    124      -8.1441      2.00000
    125      -8.1417      2.00000
    126      -8.1386      2.00000
    127      -8.1363      2.00000
    128      -8.1352      2.00000
    129      -8.1348      2.00000
    130      -8.1344      2.00000
    131      -8.1303      2.00000
    132      -8.1213      2.00000
    133      -8.1189      2.00000
    134      -8.1146      2.00000
    135      -8.1063      2.00000
    136      -8.0963      2.00000
    137      -8.0796      2.00000
    138      -8.0591      2.00000
    139      -8.0376      2.00000
    140      -8.0164      2.00000
    141      -7.9970      2.00000
    142      -7.9813      2.00000
    143      -7.9693      2.00000
    144      -7.9586      2.00000
    145      -7.7934      2.00000
    146      -7.7919      2.00000
    147      -7.7379      2.00000
    148      -7.7333      2.00000
    149      -7.6549      2.00000
    150      -7.6479      2.00000
    151      -7.6464      2.00000
    152      -7.6324      2.00000
    153      -7.6288      2.00000
    154      -7.6287      2.00000
    155      -7.6189      2.00000
    156      -7.6182      2.00000
    157      -7.6070      2.00000
    158      -7.5998      2.00000
    159      -7.5986      2.00000
    160      -7.5854      2.00000
    161      -7.5820      2.00000
    162      -7.5798      2.00000
    163      -7.5569      2.00000
    164      -7.5523      2.00000
    165      -7.5405      2.00000
    166      -7.5205      2.00000
    167      -7.4833      2.00000
    168      -7.4361      2.00000
    169      -7.4357      2.00000
    170      -7.4231      2.00000
    171      -7.3779      2.00000
    172      -7.3239      2.00000
    173      -7.3102      2.00000
    174      -7.3014      2.00000
    175      -7.2534      2.00000
    176      -7.2316      2.00000
    177      -7.2290      2.00000
    178      -7.2247      2.00000
    179      -7.2079      2.00000
    180      -7.1967      2.00000
    181      -7.1826      2.00000
    182      -7.1718      2.00000
    183      -7.1622      2.00000
    184      -7.1150      2.00000
    185      -7.1117      2.00000
    186      -7.0610      2.00000
    187      -7.0473      2.00000
    188      -7.0417      2.00000
    189      -7.0338      2.00000
    190      -6.9739      2.00000
    191      -6.9500      2.00000
    192      -6.9456      2.00000
    193      -6.9221      2.00000
    194      -6.9069      2.00000
    195      -6.8606      2.00000
    196      -6.8422      2.00000
    197      -6.8317      2.00000
    198      -6.7992      2.00000
    199      -6.7938      2.00000
    200      -6.7601      2.00000
    201      -6.7506      2.00000
    202      -6.7310      2.00000
    203      -6.7112      2.00000
    204      -6.6926      2.00000
    205      -6.6790      2.00000
    206      -6.6693      2.00000
    207      -6.6539      2.00000
    208      -6.6427      2.00000
    209      -6.6324      2.00000
    210      -6.6156      2.00000
    211      -6.6019      2.00000
    212      -6.6001      2.00000
    213      -6.5898      2.00000
    214      -6.5861      2.00000
    215      -6.5782      2.00000
    216      -6.5663      2.00000
    217      -6.5661      2.00000
    218      -6.5529      2.00000
    219      -6.5387      2.00000
    220      -6.5266      2.00000
    221      -6.5228      2.00000
    222      -6.5146      2.00000
    223      -6.5061      2.00000
    224      -6.5015      2.00000
    225      -6.4876      2.00000
    226      -6.4757      2.00000
    227      -6.4691      2.00000
    228      -6.4577      2.00000
    229      -6.4519      2.00000
    230      -6.4497      2.00000
    231      -6.4452      2.00000
    232      -6.4332      2.00000
    233      -6.4173      2.00000
    234      -6.4154      2.00000
    235      -6.4134      2.00000
    236      -6.4014      2.00000
    237      -6.3879      2.00000
    238      -6.3875      2.00000
    239      -6.3866      2.00000
    240      -6.3712      2.00000
    241       0.7603      0.00000
    242       0.7604      0.00000
    243       0.7997      0.00000
    244       0.7998      0.00000
    245       0.8685      0.00000
    246       0.8693      0.00000
    247       0.8949      0.00000
    248       0.8952      0.00000
    249       0.9098      0.00000
    250       0.9110      0.00000
    251       0.9378      0.00000
    252       0.9404      0.00000
    253       0.9420      0.00000
    254       0.9555      0.00000
    255       0.9629      0.00000
    256       0.9633      0.00000
    257       0.9725      0.00000
    258       0.9779      0.00000
    259       0.9851      0.00000
    260       1.0097      0.00000
    261       1.0109      0.00000
    262       1.0144      0.00000
    263       1.0286      0.00000
    264       1.0622      0.00000
    265       1.0748      0.00000
    266       1.0801      0.00000
    267       1.1218      0.00000
    268       1.1916      0.00000
    269       1.2006      0.00000
    270       1.2132      0.00000
    271       1.2724      0.00000
    272       1.3293      0.00000
    273       1.3462      0.00000
    274       1.3676      0.00000
    275       1.3872      0.00000
    276       1.3901      0.00000
    277       1.4174      0.00000
    278       1.4183      0.00000
    279       1.4326      0.00000
    280       1.4423      0.00000
    281       1.4524      0.00000
    282       1.4855      0.00000
    283       1.5077      0.00000
    284       1.5211      0.00000
    285       1.5462      0.00000
    286       1.5827      0.00000
    287       1.6014      0.00000
    288       1.6060      0.00000
    289       1.6446      0.00000
    290       1.7227      0.00000
    291       1.7341      0.00000
    292       1.8169      0.00000
    293       1.8535      0.00000
    294       1.8965      0.00000
    295       1.8997      0.00000
    296       1.9195      0.00000
    297       1.9321      0.00000
    298       1.9579      0.00000
    299       1.9753      0.00000
    300       1.9980      0.00000
    301       1.9985      0.00000
    302       2.0262      0.00000
    303       2.0509      0.00000
    304       2.0598      0.00000
    305       2.0826      0.00000
    306       2.0927      0.00000
    307       2.1076      0.00000
    308       2.1172      0.00000
    309       2.1344      0.00000
    310       2.1449      0.00000
    311       2.1722      0.00000
    312       2.1914      0.00000
    313       2.1975      0.00000
    314       2.2190      0.00000
    315       2.2242      0.00000
    316       2.2508      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.1568      2.00000
      2     -21.1542      2.00000
      3     -21.1448      2.00000
      4     -21.1339      2.00000
      5     -21.1208      2.00000
      6     -21.1058      2.00000
      7     -21.0896      2.00000
      8     -21.0856      2.00000
      9     -21.0840      2.00000
     10     -21.0767      2.00000
     11     -21.0726      2.00000
     12     -21.0687      2.00000
     13     -21.0589      2.00000
     14     -21.0562      2.00000
     15     -21.0477      2.00000
     16     -21.0404      2.00000
     17     -21.0358      2.00000
     18     -21.0260      2.00000
     19     -21.0246      2.00000
     20     -21.0244      2.00000
     21     -21.0235      2.00000
     22     -21.0180      2.00000
     23     -21.0136      2.00000
     24     -21.0133      2.00000
     25     -21.0117      2.00000
     26     -21.0066      2.00000
     27     -21.0052      2.00000
     28     -21.0011      2.00000
     29     -20.9992      2.00000
     30     -20.9968      2.00000
     31     -20.9937      2.00000
     32     -20.9911      2.00000
     33     -20.9856      2.00000
     34     -20.9826      2.00000
     35     -20.9752      2.00000
     36     -20.9744      2.00000
     37     -20.9687      2.00000
     38     -20.9651      2.00000
     39     -20.9634      2.00000
     40     -20.9583      2.00000
     41     -20.9543      2.00000
     42     -20.9447      2.00000
     43     -20.9357      2.00000
     44     -20.9278      2.00000
     45     -20.9214      2.00000
     46     -20.9170      2.00000
     47     -20.9128      2.00000
     48     -20.9074      2.00000
     49     -12.1721      2.00000
     50     -12.1718      2.00000
     51     -12.1669      2.00000
     52     -12.1662      2.00000
     53     -12.1654      2.00000
     54     -12.1621      2.00000
     55     -12.1588      2.00000
     56     -12.1563      2.00000
     57     -12.1527      2.00000
     58     -12.1505      2.00000
     59     -12.1487      2.00000
     60     -12.1484      2.00000
     61     -12.1449      2.00000
     62     -12.1419      2.00000
     63     -12.1410      2.00000
     64     -12.1357      2.00000
     65     -12.1347      2.00000
     66     -12.1334      2.00000
     67     -12.1276      2.00000
     68     -12.1257      2.00000
     69     -12.1244      2.00000
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     71     -12.1202      2.00000
     72     -12.1189      2.00000
     73     -12.1168      2.00000
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     75     -12.1136      2.00000
     76     -12.1131      2.00000
     77     -12.1119      2.00000
     78     -12.1085      2.00000
     79     -12.1078      2.00000
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     81     -12.1046      2.00000
     82     -12.1028      2.00000
     83     -12.1018      2.00000
     84     -12.1014      2.00000
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     86     -12.0985      2.00000
     87     -12.0963      2.00000
     88     -12.0950      2.00000
     89     -12.0941      2.00000
     90     -12.0934      2.00000
     91     -12.0901      2.00000
     92     -12.0898      2.00000
     93     -12.0860      2.00000
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     95     -12.0796      2.00000
     96     -12.0782      2.00000
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     99      -8.2694      2.00000
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    238      -6.3883      2.00000
    239      -6.3868      2.00000
    240      -6.3862      2.00000
    241       0.6881      0.00000
    242       0.7307      0.00000
    243       0.7332      0.00000
    244       0.7509      0.00000
    245       0.7844      0.00000
    246       0.8051      0.00000
    247       0.8281      0.00000
    248       0.8572      0.00000
    249       0.8783      0.00000
    250       0.8915      0.00000
    251       0.9052      0.00000
    252       0.9314      0.00000
    253       0.9525      0.00000
    254       0.9627      0.00000
    255       0.9722      0.00000
    256       0.9840      0.00000
    257       0.9949      0.00000
    258       1.0201      0.00000
    259       1.0337      0.00000
    260       1.0418      0.00000
    261       1.0889      0.00000
    262       1.1124      0.00000
    263       1.1232      0.00000
    264       1.1272      0.00000
    265       1.1408      0.00000
    266       1.1496      0.00000
    267       1.1709      0.00000
    268       1.1822      0.00000
    269       1.2246      0.00000
    270       1.2441      0.00000
    271       1.2930      0.00000
    272       1.3108      0.00000
    273       1.3304      0.00000
    274       1.3425      0.00000
    275       1.3587      0.00000
    276       1.3627      0.00000
    277       1.3954      0.00000
    278       1.4153      0.00000
    279       1.4369      0.00000
    280       1.4596      0.00000
    281       1.4732      0.00000
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    283       1.5232      0.00000
    284       1.5555      0.00000
    285       1.5910      0.00000
    286       1.6202      0.00000
    287       1.6740      0.00000
    288       1.6935      0.00000
    289       1.7317      0.00000
    290       1.7592      0.00000
    291       1.7725      0.00000
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    294       1.8307      0.00000
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    296       1.8585      0.00000
    297       1.8774      0.00000
    298       1.8857      0.00000
    299       1.9187      0.00000
    300       1.9366      0.00000
    301       1.9637      0.00000
    302       1.9917      0.00000
    303       2.0056      0.00000
    304       2.0227      0.00000
    305       2.0567      0.00000
    306       2.0713      0.00000
    307       2.1002      0.00000
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    311       2.1817      0.00000
    312       2.1869      0.00000
    313       2.1997      0.00000
    314       2.2227      0.00000
    315       2.2447      0.00000
    316       2.2690      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.1408      2.00000
      2     -21.1384      2.00000
      3     -21.1295      2.00000
      4     -21.1192      2.00000
      5     -21.1160      2.00000
      6     -21.1141      2.00000
      7     -21.1069      2.00000
      8     -21.1057      2.00000
      9     -21.0965      2.00000
     10     -21.0928      2.00000
     11     -21.0852      2.00000
     12     -21.0778      2.00000
     13     -21.0724      2.00000
     14     -21.0622      2.00000
     15     -21.0587      2.00000
     16     -21.0465      2.00000
     17     -21.0450      2.00000
     18     -21.0325      2.00000
     19     -21.0308      2.00000
     20     -21.0212      2.00000
     21     -21.0175      2.00000
     22     -21.0109      2.00000
     23     -21.0092      2.00000
     24     -21.0061      2.00000
     25     -21.0058      2.00000
     26     -21.0022      2.00000
     27     -21.0003      2.00000
     28     -20.9983      2.00000
     29     -20.9961      2.00000
     30     -20.9915      2.00000
     31     -20.9851      2.00000
     32     -20.9842      2.00000
     33     -20.9780      2.00000
     34     -20.9730      2.00000
     35     -20.9694      2.00000
     36     -20.9645      2.00000
     37     -20.9597      2.00000
     38     -20.9566      2.00000
     39     -20.9518      2.00000
     40     -20.9490      2.00000
     41     -20.9463      2.00000
     42     -20.9433      2.00000
     43     -20.9399      2.00000
     44     -20.9376      2.00000
     45     -20.9337      2.00000
     46     -20.9293      2.00000
     47     -20.9250      2.00000
     48     -20.9195      2.00000
     49     -12.1721      2.00000
     50     -12.1716      2.00000
     51     -12.1706      2.00000
     52     -12.1697      2.00000
     53     -12.1654      2.00000
     54     -12.1631      2.00000
     55     -12.1607      2.00000
     56     -12.1571      2.00000
     57     -12.1547      2.00000
     58     -12.1503      2.00000
     59     -12.1471      2.00000
     60     -12.1436      2.00000
     61     -12.1395      2.00000
     62     -12.1382      2.00000
     63     -12.1371      2.00000
     64     -12.1348      2.00000
     65     -12.1326      2.00000
     66     -12.1301      2.00000
     67     -12.1281      2.00000
     68     -12.1274      2.00000
     69     -12.1261      2.00000
     70     -12.1243      2.00000
     71     -12.1227      2.00000
     72     -12.1213      2.00000
     73     -12.1204      2.00000
     74     -12.1175      2.00000
     75     -12.1153      2.00000
     76     -12.1139      2.00000
     77     -12.1128      2.00000
     78     -12.1114      2.00000
     79     -12.1090      2.00000
     80     -12.1077      2.00000
     81     -12.1066      2.00000
     82     -12.1045      2.00000
     83     -12.1043      2.00000
     84     -12.1007      2.00000
     85     -12.1001      2.00000
     86     -12.0997      2.00000
     87     -12.0988      2.00000
     88     -12.0958      2.00000
     89     -12.0941      2.00000
     90     -12.0915      2.00000
     91     -12.0907      2.00000
     92     -12.0857      2.00000
     93     -12.0828      2.00000
     94     -12.0803      2.00000
     95     -12.0747      2.00000
     96     -12.0741      2.00000
     97      -8.3044      2.00000
     98      -8.2953      2.00000
     99      -8.2830      2.00000
    100      -8.2762      2.00000
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    105      -8.2277      2.00000
    106      -8.2206      2.00000
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    140      -8.0458      2.00000
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    160      -7.5311      2.00000
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    183      -7.1036      2.00000
    184      -7.0857      2.00000
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    186      -7.0547      2.00000
    187      -7.0492      2.00000
    188      -7.0257      2.00000
    189      -7.0039      2.00000
    190      -6.9968      2.00000
    191      -6.9851      2.00000
    192      -6.9740      2.00000
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    194      -6.9588      2.00000
    195      -6.9498      2.00000
    196      -6.9359      2.00000
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    200      -6.8533      2.00000
    201      -6.8356      2.00000
    202      -6.8309      2.00000
    203      -6.8018      2.00000
    204      -6.7752      2.00000
    205      -6.7592      2.00000
    206      -6.7392      2.00000
    207      -6.7212      2.00000
    208      -6.7068      2.00000
    209      -6.6888      2.00000
    210      -6.6587      2.00000
    211      -6.6481      2.00000
    212      -6.6304      2.00000
    213      -6.6103      2.00000
    214      -6.6067      2.00000
    215      -6.5739      2.00000
    216      -6.5589      2.00000
    217      -6.5435      2.00000
    218      -6.5383      2.00000
    219      -6.5335      2.00000
    220      -6.5022      2.00000
    221      -6.4894      2.00000
    222      -6.4784      2.00000
    223      -6.4735      2.00000
    224      -6.4618      2.00000
    225      -6.4428      2.00000
    226      -6.4424      2.00000
    227      -6.4310      2.00000
    228      -6.4272      2.00000
    229      -6.4253      2.00000
    230      -6.4121      2.00000
    231      -6.4092      2.00000
    232      -6.4025      2.00000
    233      -6.3980      2.00000
    234      -6.3959      2.00000
    235      -6.3954      2.00000
    236      -6.3913      2.00000
    237      -6.3878      2.00000
    238      -6.3862      2.00000
    239      -6.3839      2.00000
    240      -6.3791      2.00000
    241       0.6474      0.00000
    242       0.6498      0.00000
    243       0.6663      0.00000
    244       0.6940      0.00000
    245       0.7020      0.00000
    246       0.7490      0.00000
    247       0.7712      0.00000
    248       0.8052      0.00000
    249       0.8674      0.00000
    250       0.8752      0.00000
    251       0.9323      0.00000
    252       0.9579      0.00000
    253       0.9827      0.00000
    254       0.9941      0.00000
    255       0.9987      0.00000
    256       1.0017      0.00000
    257       1.0196      0.00000
    258       1.0305      0.00000
    259       1.0389      0.00000
    260       1.0529      0.00000
    261       1.0747      0.00000
    262       1.0884      0.00000
    263       1.1295      0.00000
    264       1.1454      0.00000
    265       1.1526      0.00000
    266       1.1811      0.00000
    267       1.2066      0.00000
    268       1.2676      0.00000
    269       1.3020      0.00000
    270       1.3145      0.00000
    271       1.3455      0.00000
    272       1.3771      0.00000
    273       1.4003      0.00000
    274       1.4109      0.00000
    275       1.4269      0.00000
    276       1.4537      0.00000
    277       1.4581      0.00000
    278       1.4803      0.00000
    279       1.5053      0.00000
    280       1.5156      0.00000
    281       1.5397      0.00000
    282       1.5527      0.00000
    283       1.5917      0.00000
    284       1.6058      0.00000
    285       1.6186      0.00000
    286       1.6254      0.00000
    287       1.6287      0.00000
    288       1.6429      0.00000
    289       1.6649      0.00000
    290       1.6746      0.00000
    291       1.6910      0.00000
    292       1.7013      0.00000
    293       1.7298      0.00000
    294       1.7716      0.00000
    295       1.7794      0.00000
    296       1.8057      0.00000
    297       1.8482      0.00000
    298       1.8578      0.00000
    299       1.8815      0.00000
    300       1.9143      0.00000
    301       1.9431      0.00000
    302       1.9664      0.00000
    303       2.0112      0.00000
    304       2.0146      0.00000
    305       2.0422      0.00000
    306       2.0656      0.00000
    307       2.0824      0.00000
    308       2.1101      0.00000
    309       2.1399      0.00000
    310       2.1570      0.00000
    311       2.1710      0.00000
    312       2.2005      0.00000
    313       2.2301      0.00000
    314       2.2515      0.00000
    315       2.2879      0.00000
    316       2.3013      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.1208      2.00000
      2     -21.1187      2.00000
      3     -21.1101      2.00000
      4     -21.1005      2.00000
      5     -21.0889      2.00000
      6     -21.0756      2.00000
      7     -21.0613      2.00000
      8     -21.0467      2.00000
      9     -21.0322      2.00000
     10     -21.0292      2.00000
     11     -21.0291      2.00000
     12     -21.0285      2.00000
     13     -21.0283      2.00000
     14     -21.0223      2.00000
     15     -21.0223      2.00000
     16     -21.0186      2.00000
     17     -21.0170      2.00000
     18     -21.0167      2.00000
     19     -21.0106      2.00000
     20     -21.0101      2.00000
     21     -21.0056      2.00000
     22     -21.0030      2.00000
     23     -21.0018      2.00000
     24     -20.9955      2.00000
     25     -20.9950      2.00000
     26     -20.9923      2.00000
     27     -20.9870      2.00000
     28     -20.9867      2.00000
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    304       1.5952      0.00000
    305       1.6044      0.00000
    306       1.6436      0.00000
    307       1.6767      0.00000
    308       1.7076      0.00000
    309       1.7145      0.00000
    310       1.7265      0.00000
    311       1.7320      0.00000
    312       1.7477      0.00000
    313       1.7613      0.00000
    314       1.7711      0.00000
    315       1.7776      0.00000
    316       1.8071      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.1025      2.00000
      2     -21.1007      2.00000
      3     -21.0927      2.00000
      4     -21.0839      2.00000
      5     -21.0817      2.00000
      6     -21.0803      2.00000
      7     -21.0733      2.00000
      8     -21.0727      2.00000
      9     -21.0648      2.00000
     10     -21.0611      2.00000
     11     -21.0552      2.00000
     12     -21.0482      2.00000
     13     -21.0442      2.00000
     14     -21.0348      2.00000
     15     -21.0325      2.00000
     16     -21.0215      2.00000
     17     -21.0208      2.00000
     18     -21.0100      2.00000
     19     -21.0085      2.00000
     20     -21.0003      2.00000
     21     -20.9975      2.00000
     22     -20.9916      2.00000
     23     -20.9905      2.00000
     24     -20.9884      2.00000
     25     -20.9883      2.00000
     26     -20.9840      2.00000
     27     -20.9832      2.00000
     28     -20.9815      2.00000
     29     -20.9803      2.00000
     30     -20.9770      2.00000
     31     -20.9724      2.00000
     32     -20.9700      2.00000
     33     -20.9669      2.00000
     34     -20.9623      2.00000
     35     -20.9593      2.00000
     36     -20.9564      2.00000
     37     -20.9516      2.00000
     38     -20.9502      2.00000
     39     -20.9462      2.00000
     40     -20.9441      2.00000
     41     -20.9419      2.00000
     42     -20.9399      2.00000
     43     -20.9367      2.00000
     44     -20.9349      2.00000
     45     -20.9322      2.00000
     46     -20.9293      2.00000
     47     -20.9261      2.00000
     48     -20.9212      2.00000
     49     -12.4237      2.00000
     50     -12.4226      2.00000
     51     -12.4197      2.00000
     52     -12.4191      2.00000
     53     -12.4159      2.00000
     54     -12.4135      2.00000
     55     -12.4121      2.00000
     56     -12.4113      2.00000
     57     -12.4096      2.00000
     58     -12.4088      2.00000
     59     -12.4055      2.00000
     60     -12.4036      2.00000
     61     -12.4035      2.00000
     62     -12.4028      2.00000
     63     -12.4018      2.00000
     64     -12.3987      2.00000
     65     -12.3973      2.00000
     66     -12.3970      2.00000
     67     -12.3940      2.00000
     68     -12.3917      2.00000
     69     -12.3910      2.00000
     70     -12.3907      2.00000
     71     -12.3878      2.00000
     72     -12.3852      2.00000
     73     -12.3835      2.00000
     74     -12.3819      2.00000
     75     -12.3809      2.00000
     76     -12.3792      2.00000
     77     -12.3779      2.00000
     78     -12.3751      2.00000
     79     -12.3740      2.00000
     80     -12.3731      2.00000
     81     -12.3718      2.00000
     82     -12.3710      2.00000
     83     -12.3693      2.00000
     84     -12.3683      2.00000
     85     -12.3673      2.00000
     86     -12.3640      2.00000
     87     -12.3635      2.00000
     88     -12.3622      2.00000
     89     -12.3587      2.00000
     90     -12.3546      2.00000
     91     -12.3499      2.00000
     92     -12.3474      2.00000
     93     -12.3424      2.00000
     94     -12.3412      2.00000
     95     -12.3346      2.00000
     96     -12.3343      2.00000
     97      -7.8762      2.00000
     98      -7.8683      2.00000
     99      -7.8508      2.00000
    100      -7.8494      2.00000
    101      -7.8408      2.00000
    102      -7.8294      2.00000
    103      -7.8224      2.00000
    104      -7.8065      2.00000
    105      -7.8002      2.00000
    106      -7.7914      2.00000
    107      -7.7863      2.00000
    108      -7.7852      2.00000
    109      -7.7843      2.00000
    110      -7.7802      2.00000
    111      -7.7778      2.00000
    112      -7.7763      2.00000
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    114      -7.7748      2.00000
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    116      -7.7719      2.00000
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    120      -7.7615      2.00000
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    124      -7.7544      2.00000
    125      -7.7466      2.00000
    126      -7.7430      2.00000
    127      -7.7384      2.00000
    128      -7.7321      2.00000
    129      -7.7274      2.00000
    130      -7.7225      2.00000
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    138      -7.6624      2.00000
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    142      -7.6331      2.00000
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    150      -7.5598      2.00000
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    160      -7.3760      2.00000
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    164      -7.3211      2.00000
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    168      -7.2352      2.00000
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    190      -6.9318      2.00000
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    194      -6.9046      2.00000
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    202      -6.7961      2.00000
    203      -6.7726      2.00000
    204      -6.7592      2.00000
    205      -6.7406      2.00000
    206      -6.7313      2.00000
    207      -6.7120      2.00000
    208      -6.6964      2.00000
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    210      -6.6634      2.00000
    211      -6.6564      2.00000
    212      -6.6428      2.00000
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    214      -6.6198      2.00000
    215      -6.6026      2.00000
    216      -6.5929      2.00000
    217      -6.5860      2.00000
    218      -6.5812      2.00000
    219      -6.5625      2.00000
    220      -6.5616      2.00000
    221      -6.5445      2.00000
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    225      -6.5214      2.00000
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    230      -6.5035      2.00000
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    240      -6.4763      2.00000
    241       0.5095      0.00000
    242       0.5112      0.00000
    243       0.5276      0.00000
    244       0.5397      0.00000
    245       0.5616      0.00000
    246       0.5920      0.00000
    247       0.6056      0.00000
    248       0.6553      0.00000
    249       0.6640      0.00000
    250       0.7075      0.00000
    251       0.7452      0.00000
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    253       0.7561      0.00000
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    255       0.7823      0.00000
    256       0.7941      0.00000
    257       0.8005      0.00000
    258       0.8043      0.00000
    259       0.8112      0.00000
    260       0.8159      0.00000
    261       0.8199      0.00000
    262       0.8216      0.00000
    263       0.8250      0.00000
    264       0.8303      0.00000
    265       0.8366      0.00000
    266       0.8487      0.00000
    267       0.8493      0.00000
    268       0.8572      0.00000
    269       0.8667      0.00000
    270       0.8878      0.00000
    271       0.9245      0.00000
    272       0.9635      0.00000
    273       0.9664      0.00000
    274       1.0194      0.00000
    275       1.0455      0.00000
    276       1.0688      0.00000
    277       1.0797      0.00000
    278       1.1148      0.00000
    279       1.1374      0.00000
    280       1.1471      0.00000
    281       1.1890      0.00000
    282       1.1962      0.00000
    283       1.2026      0.00000
    284       1.2204      0.00000
    285       1.2466      0.00000
    286       1.2488      0.00000
    287       1.2723      0.00000
    288       1.2926      0.00000
    289       1.3040      0.00000
    290       1.3112      0.00000
    291       1.3279      0.00000
    292       1.3387      0.00000
    293       1.3445      0.00000
    294       1.3730      0.00000
    295       1.3806      0.00000
    296       1.4028      0.00000
    297       1.4106      0.00000
    298       1.4245      0.00000
    299       1.4427      0.00000
    300       1.4706      0.00000
    301       1.4890      0.00000
    302       1.5105      0.00000
    303       1.5181      0.00000
    304       1.5569      0.00000
    305       1.5693      0.00000
    306       1.5901      0.00000
    307       1.6066      0.00000
    308       1.6515      0.00000
    309       1.6646      0.00000
    310       1.7092      0.00000
    311       1.7247      0.00000
    312       1.7569      0.00000
    313       1.7915      0.00000
    314       1.8098      0.00000
    315       1.8470      0.00000
    316       1.8638      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.0274      2.00000
      2     -21.0267      2.00000
      3     -21.0206      2.00000
      4     -21.0153      2.00000
      5     -21.0087      2.00000
      6     -21.0012      2.00000
      7     -20.9933      2.00000
      8     -20.9856      2.00000
      9     -20.9852      2.00000
     10     -20.9851      2.00000
     11     -20.9849      2.00000
     12     -20.9846      2.00000
     13     -20.9800      2.00000
     14     -20.9797      2.00000
     15     -20.9782      2.00000
     16     -20.9777      2.00000
     17     -20.9774      2.00000
     18     -20.9746      2.00000
     19     -20.9737      2.00000
     20     -20.9710      2.00000
     21     -20.9707      2.00000
     22     -20.9694      2.00000
     23     -20.9666      2.00000
     24     -20.9658      2.00000
     25     -20.9644      2.00000
     26     -20.9627      2.00000
     27     -20.9616      2.00000
     28     -20.9598      2.00000
     29     -20.9591      2.00000
     30     -20.9580      2.00000
     31     -20.9569      2.00000
     32     -20.9552      2.00000
     33     -20.9549      2.00000
     34     -20.9543      2.00000
     35     -20.9522      2.00000
     36     -20.9507      2.00000
     37     -20.9503      2.00000
     38     -20.9503      2.00000
     39     -20.9492      2.00000
     40     -20.9489      2.00000
     41     -20.9489      2.00000
     42     -20.9476      2.00000
     43     -20.9459      2.00000
     44     -20.9441      2.00000
     45     -20.9426      2.00000
     46     -20.9419      2.00000
     47     -20.9391      2.00000
     48     -20.9390      2.00000
     49     -12.7831      2.00000
     50     -12.7830      2.00000
     51     -12.7808      2.00000
     52     -12.7808      2.00000
     53     -12.7724      2.00000
     54     -12.7724      2.00000
     55     -12.7637      2.00000
     56     -12.7637      2.00000
     57     -12.7580      2.00000
     58     -12.7578      2.00000
     59     -12.7559      2.00000
     60     -12.7555      2.00000
     61     -12.7540      2.00000
     62     -12.7536      2.00000
     63     -12.7526      2.00000
     64     -12.7508      2.00000
     65     -12.7494      2.00000
     66     -12.7487      2.00000
     67     -12.7468      2.00000
     68     -12.7462      2.00000
     69     -12.7424      2.00000
     70     -12.7423      2.00000
     71     -12.7412      2.00000
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     73     -12.7350      2.00000
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     75     -12.7335      2.00000
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     77     -12.7278      2.00000
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     80     -12.7256      2.00000
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     87     -12.7135      2.00000
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     91     -12.7084      2.00000
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     95     -12.7021      2.00000
     96     -12.7021      2.00000
     97      -7.3017      2.00000
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    241       0.3224      0.00000
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    257       0.4478      0.00000
    258       0.4586      0.00000
    259       0.4694      0.00000
    260       0.4752      0.00000
    261       0.4891      0.00000
    262       0.4900      0.00000
    263       0.5020      0.00000
    264       0.5060      0.00000
    265       0.5226      0.00000
    266       0.5373      0.00000
    267       0.5478      0.00000
    268       0.5495      0.00000
    269       0.5609      0.00000
    270       0.5726      0.00000
    271       0.5775      0.00000
    272       0.5928      0.00000
    273       0.5969      0.00000
    274       0.6202      0.00000
    275       0.6375      0.00000
    276       0.6479      0.00000
    277       0.6587      0.00000
    278       0.7196      0.00000
    279       0.7269      0.00000
    280       0.7450      0.00000
    281       0.7701      0.00000
    282       0.7733      0.00000
    283       0.7823      0.00000
    284       0.7885      0.00000
    285       0.7970      0.00000
    286       0.8016      0.00000
    287       0.8072      0.00000
    288       0.8128      0.00000
    289       0.8191      0.00000
    290       0.8217      0.00000
    291       0.8364      0.00000
    292       0.8423      0.00000
    293       0.8447      0.00000
    294       0.8623      0.00000
    295       0.8767      0.00000
    296       0.8840      0.00000
    297       0.9086      0.00000
    298       0.9144      0.00000
    299       0.9178      0.00000
    300       0.9221      0.00000
    301       0.9494      0.00000
    302       0.9647      0.00000
    303       0.9762      0.00000
    304       0.9795      0.00000
    305       0.9883      0.00000
    306       1.0025      0.00000
    307       1.0255      0.00000
    308       1.0310      0.00000
    309       1.0364      0.00000
    310       1.0634      0.00000
    311       1.0674      0.00000
    312       1.0754      0.00000
    313       1.0814      0.00000
    314       1.1000      0.00000
    315       1.1041      0.00000
    316       1.1140      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.0252      2.00000
      2     -21.0245      2.00000
      3     -21.0184      2.00000
      4     -21.0133      2.00000
      5     -21.0069      2.00000
      6     -20.9996      2.00000
      7     -20.9973      2.00000
      8     -20.9970      2.00000
      9     -20.9921      2.00000
     10     -20.9914      2.00000
     11     -20.9886      2.00000
     12     -20.9842      2.00000
     13     -20.9839      2.00000
     14     -20.9789      2.00000
     15     -20.9767      2.00000
     16     -20.9740      2.00000
     17     -20.9737      2.00000
     18     -20.9733      2.00000
     19     -20.9700      2.00000
     20     -20.9688      2.00000
     21     -20.9686      2.00000
     22     -20.9675      2.00000
     23     -20.9652      2.00000
     24     -20.9641      2.00000
     25     -20.9635      2.00000
     26     -20.9623      2.00000
     27     -20.9602      2.00000
     28     -20.9594      2.00000
     29     -20.9589      2.00000
     30     -20.9572      2.00000
     31     -20.9570      2.00000
     32     -20.9554      2.00000
     33     -20.9545      2.00000
     34     -20.9528      2.00000
     35     -20.9527      2.00000
     36     -20.9519      2.00000
     37     -20.9516      2.00000
     38     -20.9504      2.00000
     39     -20.9492      2.00000
     40     -20.9487      2.00000
     41     -20.9482      2.00000
     42     -20.9474      2.00000
     43     -20.9469      2.00000
     44     -20.9454      2.00000
     45     -20.9439      2.00000
     46     -20.9416      2.00000
     47     -20.9394      2.00000
     48     -20.9394      2.00000
     49     -12.7810      2.00000
     50     -12.7802      2.00000
     51     -12.7789      2.00000
     52     -12.7782      2.00000
     53     -12.7708      2.00000
     54     -12.7702      2.00000
     55     -12.7626      2.00000
     56     -12.7623      2.00000
     57     -12.7605      2.00000
     58     -12.7599      2.00000
     59     -12.7583      2.00000
     60     -12.7578      2.00000
     61     -12.7549      2.00000
     62     -12.7539      2.00000
     63     -12.7532      2.00000
     64     -12.7523      2.00000
     65     -12.7505      2.00000
     66     -12.7498      2.00000
     67     -12.7472      2.00000
     68     -12.7466      2.00000
     69     -12.7425      2.00000
     70     -12.7423      2.00000
     71     -12.7413      2.00000
     72     -12.7411      2.00000
     73     -12.7361      2.00000
     74     -12.7360      2.00000
     75     -12.7324      2.00000
     76     -12.7322      2.00000
     77     -12.7304      2.00000
     78     -12.7304      2.00000
     79     -12.7255      2.00000
     80     -12.7254      2.00000
     81     -12.7229      2.00000
     82     -12.7227      2.00000
     83     -12.7214      2.00000
     84     -12.7213      2.00000
     85     -12.7177      2.00000
     86     -12.7175      2.00000
     87     -12.7135      2.00000
     88     -12.7132      2.00000
     89     -12.7125      2.00000
     90     -12.7122      2.00000
     91     -12.7060      2.00000
     92     -12.7059      2.00000
     93     -12.6996      2.00000
     94     -12.6996      2.00000
     95     -12.6926      2.00000
     96     -12.6924      2.00000
     97      -7.3371      2.00000
     98      -7.3309      2.00000
     99      -7.3234      2.00000
    100      -7.3208      2.00000
    101      -7.3008      2.00000
    102      -7.2984      2.00000
    103      -7.2773      2.00000
    104      -7.2711      2.00000
    105      -7.2659      2.00000
    106      -7.2601      2.00000
    107      -7.2582      2.00000
    108      -7.2579      2.00000
    109      -7.2562      2.00000
    110      -7.2551      2.00000
    111      -7.2501      2.00000
    112      -7.2491      2.00000
    113      -7.2464      2.00000
    114      -7.2423      2.00000
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    116      -7.2363      2.00000
    117      -7.2311      2.00000
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    120      -7.2140      2.00000
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    122      -7.2073      2.00000
    123      -7.2014      2.00000
    124      -7.1971      2.00000
    125      -7.1947      2.00000
    126      -7.1909      2.00000
    127      -7.1846      2.00000
    128      -7.1827      2.00000
    129      -7.1760      2.00000
    130      -7.1666      2.00000
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    134      -7.1483      2.00000
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    138      -7.1032      2.00000
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    140      -7.0856      2.00000
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    142      -7.0761      2.00000
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    150      -7.0190      2.00000
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    206      -6.7660      2.00000
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    208      -6.7599      2.00000
    209      -6.7577      2.00000
    210      -6.7547      2.00000
    211      -6.7533      2.00000
    212      -6.7505      2.00000
    213      -6.7475      2.00000
    214      -6.7464      2.00000
    215      -6.7430      2.00000
    216      -6.7375      2.00000
    217      -6.7372      2.00000
    218      -6.7354      2.00000
    219      -6.7313      2.00000
    220      -6.7291      2.00000
    221      -6.7277      2.00000
    222      -6.7259      2.00000
    223      -6.7240      2.00000
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    226      -6.7134      2.00000
    227      -6.7084      2.00000
    228      -6.7049      2.00000
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    230      -6.6956      2.00000
    231      -6.6896      2.00000
    232      -6.6812      2.00000
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    236      -6.6621      2.00000
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    238      -6.6566      2.00000
    239      -6.6440      2.00000
    240      -6.6329      2.00000
    241       0.2344      0.00000
    242       0.2471      0.00000
    243       0.2630      0.00000
    244       0.2843      0.00000
    245       0.3139      0.00000
    246       0.3481      0.00000
    247       0.3797      0.00000
    248       0.3963      0.00000
    249       0.4123      0.00000
    250       0.4144      0.00000
    251       0.4202      0.00000
    252       0.4299      0.00000
    253       0.4329      0.00000
    254       0.4409      0.00000
    255       0.4525      0.00000
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    259       0.4974      0.00000
    260       0.5012      0.00000
    261       0.5173      0.00000
    262       0.5189      0.00000
    263       0.5293      0.00000
    264       0.5338      0.00000
    265       0.5419      0.00000
    266       0.5548      0.00000
    267       0.5614      0.00000
    268       0.5656      0.00000
    269       0.5717      0.00000
    270       0.5876      0.00000
    271       0.5961      0.00000
    272       0.6068      0.00000
    273       0.6194      0.00000
    274       0.6455      0.00000
    275       0.6594      0.00000
    276       0.6643      0.00000
    277       0.6786      0.00000
    278       0.6903      0.00000
    279       0.7067      0.00000
    280       0.7110      0.00000
    281       0.7314      0.00000
    282       0.7491      0.00000
    283       0.7590      0.00000
    284       0.7697      0.00000
    285       0.7805      0.00000
    286       0.7860      0.00000
    287       0.7908      0.00000
    288       0.7935      0.00000
    289       0.8014      0.00000
    290       0.8110      0.00000
    291       0.8138      0.00000
    292       0.8293      0.00000
    293       0.8497      0.00000
    294       0.8584      0.00000
    295       0.8825      0.00000
    296       0.8911      0.00000
    297       0.8953      0.00000
    298       0.9183      0.00000
    299       0.9256      0.00000
    300       0.9417      0.00000
    301       0.9552      0.00000
    302       0.9720      0.00000
    303       0.9800      0.00000
    304       0.9898      0.00000
    305       0.9991      0.00000
    306       1.0102      0.00000
    307       1.0189      0.00000
    308       1.0276      0.00000
    309       1.0298      0.00000
    310       1.0365      0.00000
    311       1.0540      0.00000
    312       1.0645      0.00000
    313       1.0755      0.00000
    314       1.0795      0.00000
    315       1.0910      0.00000
    316       1.0979      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.0187      2.00000
      2     -21.0182      2.00000
      3     -21.0123      2.00000
      4     -21.0090      2.00000
      5     -21.0086      2.00000
      6     -21.0075      2.00000
      7     -21.0030      2.00000
      8     -21.0015      2.00000
      9     -20.9989      2.00000
     10     -20.9947      2.00000
     11     -20.9936      2.00000
     12     -20.9876      2.00000
     13     -20.9874      2.00000
     14     -20.9812      2.00000
     15     -20.9804      2.00000
     16     -20.9748      2.00000
     17     -20.9735      2.00000
     18     -20.9689      2.00000
     19     -20.9673      2.00000
     20     -20.9643      2.00000
     21     -20.9642      2.00000
     22     -20.9637      2.00000
     23     -20.9623      2.00000
     24     -20.9603      2.00000
     25     -20.9602      2.00000
     26     -20.9594      2.00000
     27     -20.9587      2.00000
     28     -20.9582      2.00000
     29     -20.9578      2.00000
     30     -20.9569      2.00000
     31     -20.9561      2.00000
     32     -20.9554      2.00000
     33     -20.9550      2.00000
     34     -20.9541      2.00000
     35     -20.9538      2.00000
     36     -20.9526      2.00000
     37     -20.9522      2.00000
     38     -20.9514      2.00000
     39     -20.9506      2.00000
     40     -20.9492      2.00000
     41     -20.9486      2.00000
     42     -20.9482      2.00000
     43     -20.9478      2.00000
     44     -20.9458      2.00000
     45     -20.9446      2.00000
     46     -20.9425      2.00000
     47     -20.9399      2.00000
     48     -20.9399      2.00000
     49     -12.7749      2.00000
     50     -12.7737      2.00000
     51     -12.7731      2.00000
     52     -12.7720      2.00000
     53     -12.7672      2.00000
     54     -12.7663      2.00000
     55     -12.7661      2.00000
     56     -12.7651      2.00000
     57     -12.7646      2.00000
     58     -12.7644      2.00000
     59     -12.7598      2.00000
     60     -12.7590      2.00000
     61     -12.7585      2.00000
     62     -12.7582      2.00000
     63     -12.7545      2.00000
     64     -12.7536      2.00000
     65     -12.7508      2.00000
     66     -12.7506      2.00000
     67     -12.7484      2.00000
     68     -12.7479      2.00000
     69     -12.7425      2.00000
     70     -12.7424      2.00000
     71     -12.7414      2.00000
     72     -12.7412      2.00000
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     75     -12.7329      2.00000
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     80     -12.7288      2.00000
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     84     -12.7232      2.00000
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     97      -7.3585      2.00000
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    213      -6.7486      2.00000
    214      -6.7444      2.00000
    215      -6.7401      2.00000
    216      -6.7381      2.00000
    217      -6.7367      2.00000
    218      -6.7352      2.00000
    219      -6.7274      2.00000
    220      -6.7237      2.00000
    221      -6.7223      2.00000
    222      -6.7200      2.00000
    223      -6.7167      2.00000
    224      -6.7150      2.00000
    225      -6.7110      2.00000
    226      -6.7034      2.00000
    227      -6.7013      2.00000
    228      -6.6998      2.00000
    229      -6.6950      2.00000
    230      -6.6942      2.00000
    231      -6.6905      2.00000
    232      -6.6840      2.00000
    233      -6.6804      2.00000
    234      -6.6764      2.00000
    235      -6.6711      2.00000
    236      -6.6681      2.00000
    237      -6.6624      2.00000
    238      -6.6592      2.00000
    239      -6.6565      2.00000
    240      -6.6454      2.00000
    241       0.1830      0.00000
    242       0.1911      0.00000
    243       0.2181      0.00000
    244       0.2303      0.00000
    245       0.2793      0.00000
    246       0.2985      0.00000
    247       0.3587      0.00000
    248       0.3867      0.00000
    249       0.4479      0.00000
    250       0.4527      0.00000
    251       0.4623      0.00000
    252       0.4628      0.00000
    253       0.4749      0.00000
    254       0.4799      0.00000
    255       0.4829      0.00000
    256       0.4902      0.00000
    257       0.4975      0.00000
    258       0.5082      0.00000
    259       0.5151      0.00000
    260       0.5230      0.00000
    261       0.5348      0.00000
    262       0.5499      0.00000
    263       0.5541      0.00000
    264       0.5605      0.00000
    265       0.5671      0.00000
    266       0.5829      0.00000
    267       0.5920      0.00000
    268       0.6005      0.00000
    269       0.6024      0.00000
    270       0.6055      0.00000
    271       0.6123      0.00000
    272       0.6232      0.00000
    273       0.6315      0.00000
    274       0.6468      0.00000
    275       0.6557      0.00000
    276       0.6572      0.00000
    277       0.6786      0.00000
    278       0.6902      0.00000
    279       0.7032      0.00000
    280       0.7159      0.00000
    281       0.7379      0.00000
    282       0.7463      0.00000
    283       0.7598      0.00000
    284       0.7652      0.00000
    285       0.7748      0.00000
    286       0.7829      0.00000
    287       0.7901      0.00000
    288       0.7921      0.00000
    289       0.8009      0.00000
    290       0.8090      0.00000
    291       0.8225      0.00000
    292       0.8274      0.00000
    293       0.8343      0.00000
    294       0.8382      0.00000
    295       0.8529      0.00000
    296       0.8647      0.00000
    297       0.8785      0.00000
    298       0.8999      0.00000
    299       0.9063      0.00000
    300       0.9227      0.00000
    301       0.9244      0.00000
    302       0.9384      0.00000
    303       0.9623      0.00000
    304       0.9650      0.00000
    305       0.9778      0.00000
    306       1.0003      0.00000
    307       1.0084      0.00000
    308       1.0167      0.00000
    309       1.0331      0.00000
    310       1.0367      0.00000
    311       1.0467      0.00000
    312       1.0534      0.00000
    313       1.0616      0.00000
    314       1.0713      0.00000
    315       1.0751      0.00000
    316       1.0964      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
 10.228  13.601   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.601  18.087   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.338  -0.000  -0.000   8.486   0.000   0.000
 -0.005  -0.006  -0.000  -4.369   0.000   0.000   8.532  -0.000
 -0.000  -0.000  -0.000   0.000  -4.338   0.000  -0.000   8.486
 -0.000  -0.000   8.486   0.000   0.000 -18.735  -0.000  -0.000
  0.019   0.025   0.000   8.532  -0.000  -0.000 -18.801   0.000
  0.000   0.000   0.000  -0.000   8.486  -0.000   0.000 -18.735
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.838   1.840  -0.000   0.762   0.002  -0.000   0.136  -0.000
  0.000  -0.000   1.179   0.000  -0.000   0.073   0.000  -0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002  -0.000  -0.000   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     12.3305: real time     12.4109
    FORLOC:  cpu time      1.0492: real time      1.0542
    FORNL :  cpu time    140.1564: real time    141.4226
    STRESS:  cpu time    717.5215: real time    723.6521
    FORCOR:  cpu time      2.3152: real time      2.3270
    FORHAR:  cpu time      1.4485: real time      1.4553
    MIXING:  cpu time      0.1399: real time      0.1407
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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)   -9.54486

 E6    (eV) :    -7.1377
 E8    (eV) :    -2.4072
 % E8        : 25.22
    FORVDW:  cpu time      1.3049: real time      1.3127

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   274.08110   274.08110   274.08110
  Ewald  ************533780.87820783938.52700************    -0.00000    -0.00000
  Hartree************542727.12224782190.00393************     0.00000     0.00000
  E(xc)   -1880.89897 -1879.81327 -1809.32384    -0.09020     0.00000    -0.00000
  Local  ************************************************    -0.00000    -0.00000
  n-local  -668.99397  -669.19515  -926.13616     0.05347     0.00472    -0.00403
  augment    28.66994    28.77115    25.62146    -0.01024    -0.00001    -0.00000
  Kinetic  8403.32940  8401.90421  6936.02181    -0.19383    -0.01153     0.02428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.71970   -11.78978   -10.62491     0.20521     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14895     0.14092     0.03145     0.00679     0.00000     0.00000
  in kB       0.06377     0.06033     0.01347     0.00290     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+04 0.672E+03 -.136E+03   -.166E+04 -.672E+03 0.143E+03   -.439E-01 0.877E-03 -.672E+01   -.491E-02 -.233E-02 -.612E-03
   0.838E+03 0.354E+03 -.133E+03   -.838E+03 -.354E+03 0.140E+03   -.237E-03 -.937E-04 -.686E+01   0.600E-02 0.260E-02 0.371E-04
   0.620E+03 0.262E+03 -.133E+03   -.620E+03 -.262E+03 0.140E+03   -.287E-03 -.110E-03 -.686E+01   0.576E-02 0.245E-02 -.932E-04
   0.693E+03 0.293E+03 -.133E+03   -.693E+03 -.293E+03 0.140E+03   -.284E-03 -.106E-03 -.686E+01   0.614E-02 0.261E-02 -.523E-04
   0.474E+03 0.200E+03 -.133E+03   -.474E+03 -.200E+03 0.140E+03   -.256E-03 -.995E-04 -.686E+01   0.404E-02 0.169E-02 -.170E-03
   -.158E+04 -.682E+03 -.135E+03   0.158E+04 0.682E+03 0.141E+03   0.227E-01 0.237E-01 -.680E+01   0.389E-02 0.184E-02 -.546E-03
   0.547E+03 0.231E+03 -.133E+03   -.547E+03 -.231E+03 0.140E+03   -.279E-03 -.110E-03 -.686E+01   0.492E-02 0.210E-02 -.151E-03
   0.328E+03 0.139E+03 -.133E+03   -.328E+03 -.139E+03 0.140E+03   -.187E-03 -.692E-04 -.686E+01   0.216E-02 0.898E-03 -.212E-03
   -.113E+04 -.478E+03 -.133E+03   0.113E+04 0.478E+03 0.140E+03   0.413E-04 0.152E-04 -.686E+01   -.161E-02 -.885E-03 0.594E-03
   0.401E+03 0.169E+03 -.133E+03   -.401E+03 -.169E+03 0.140E+03   -.224E-03 -.856E-04 -.686E+01   0.297E-02 0.128E-02 -.225E-03
   0.182E+03 0.770E+02 -.133E+03   -.182E+03 -.770E+02 0.140E+03   -.112E-03 -.411E-04 -.686E+01   0.826E-03 0.335E-03 -.178E-03
   0.255E+03 0.108E+03 -.133E+03   -.255E+03 -.108E+03 0.140E+03   -.153E-03 -.516E-04 -.686E+01   0.130E-02 0.580E-03 -.190E-03
   0.365E+02 0.154E+02 -.133E+03   -.365E+02 -.154E+02 0.140E+03   -.273E-04 -.893E-05 -.686E+01   0.167E-03 0.430E-04 -.138E-03
   -.141E+04 -.598E+03 -.133E+03   0.141E+04 0.598E+03 0.140E+03   -.142E-03 0.291E-03 -.686E+01   0.301E-02 0.101E-02 0.384E-03
   -.911E+03 -.385E+03 -.133E+03   0.911E+03 0.385E+03 0.140E+03   0.204E-03 0.787E-04 -.686E+01   -.533E-02 -.230E-02 -.316E-04
   -.120E+04 -.507E+03 -.133E+03   0.120E+04 0.507E+03 0.140E+03   0.347E-04 -.850E-05 -.686E+01   -.382E-03 -.152E-03 0.785E-03
   -.109E+03 -.462E+02 -.133E+03   0.109E+03 0.462E+02 0.140E+03   0.703E-04 0.268E-04 -.686E+01   -.316E-03 -.155E-03 -.143E-03
   -.365E+02 -.154E+02 -.133E+03   0.365E+02 0.154E+02 0.140E+03   0.273E-04 0.893E-05 -.686E+01   -.162E-03 -.408E-04 -.138E-03
   -.255E+03 -.108E+03 -.133E+03   0.255E+03 0.108E+03 0.140E+03   0.153E-03 0.516E-04 -.686E+01   -.130E-02 -.577E-03 -.190E-03
   -.182E+03 -.770E+02 -.133E+03   0.182E+03 0.770E+02 0.140E+03   0.112E-03 0.411E-04 -.686E+01   -.821E-03 -.332E-03 -.178E-03
   -.401E+03 -.169E+03 -.133E+03   0.401E+03 0.169E+03 0.140E+03   0.224E-03 0.856E-04 -.686E+01   -.296E-02 -.128E-02 -.225E-03
   -.128E+04 -.539E+03 -.133E+03   0.128E+04 0.539E+03 0.140E+03   -.173E-03 -.102E-03 -.686E+01   0.892E-03 0.564E-03 0.653E-03
   -.106E+04 -.447E+03 -.133E+03   0.106E+04 0.447E+03 0.140E+03   0.970E-04 0.292E-04 -.686E+01   -.314E-02 -.126E-02 0.357E-03
   -.328E+03 -.139E+03 -.133E+03   0.328E+03 0.139E+03 0.140E+03   0.187E-03 0.692E-04 -.686E+01   -.215E-02 -.895E-03 -.212E-03
   -.547E+03 -.231E+03 -.133E+03   0.547E+03 0.231E+03 0.140E+03   0.279E-03 0.110E-03 -.686E+01   -.491E-02 -.209E-02 -.151E-03
   -.838E+03 -.354E+03 -.133E+03   0.838E+03 0.354E+03 0.140E+03   0.237E-03 0.937E-04 -.686E+01   -.599E-02 -.260E-02 0.371E-04
   -.620E+03 -.262E+03 -.133E+03   0.620E+03 0.262E+03 0.140E+03   0.287E-03 0.110E-03 -.686E+01   -.575E-02 -.245E-02 -.932E-04
   -.474E+03 -.200E+03 -.133E+03   0.474E+03 0.200E+03 0.140E+03   0.256E-03 0.995E-04 -.686E+01   -.404E-02 -.169E-02 -.170E-03
   -.693E+03 -.293E+03 -.133E+03   0.693E+03 0.293E+03 0.140E+03   0.284E-03 0.106E-03 -.686E+01   -.614E-02 -.261E-02 -.524E-04
   0.109E+03 0.462E+02 -.133E+03   -.109E+03 -.462E+02 0.140E+03   -.703E-04 -.268E-04 -.686E+01   0.321E-03 0.158E-03 -.143E-03
   -.766E+03 -.323E+03 -.133E+03   0.766E+03 0.323E+03 0.140E+03   0.269E-03 0.101E-03 -.686E+01   -.641E-02 -.262E-02 -.315E-04
   -.135E+04 -.574E+03 -.133E+03   0.135E+04 0.574E+03 0.140E+03   0.112E-03 0.294E-03 -.686E+01   0.191E-02 0.773E-03 0.408E-03
   0.120E+04 0.507E+03 -.133E+03   -.120E+04 -.507E+03 0.140E+03   -.347E-04 0.850E-05 -.686E+01   0.381E-03 0.152E-03 0.785E-03
   0.106E+04 0.447E+03 -.133E+03   -.106E+04 -.447E+03 0.140E+03   -.970E-04 -.292E-04 -.686E+01   0.314E-02 0.126E-02 0.357E-03
   0.135E+04 0.574E+03 -.133E+03   -.135E+04 -.574E+03 0.140E+03   -.112E-03 -.294E-03 -.686E+01   -.191E-02 -.773E-03 0.408E-03
   0.158E+04 0.682E+03 -.135E+03   -.158E+04 -.682E+03 0.141E+03   -.227E-01 -.237E-01 -.680E+01   -.389E-02 -.184E-02 -.546E-03
   0.113E+04 0.478E+03 -.133E+03   -.113E+04 -.478E+03 0.140E+03   -.413E-04 -.152E-04 -.686E+01   0.161E-02 0.885E-03 0.594E-03
   -.161E+04 -.711E+03 -.135E+03   0.161E+04 0.711E+03 0.141E+03   0.225E-01 0.227E-01 -.680E+01   0.480E-02 0.153E-02 -.598E-03
   0.911E+03 0.385E+03 -.133E+03   -.911E+03 -.385E+03 0.140E+03   -.204E-03 -.787E-04 -.686E+01   0.533E-02 0.230E-02 -.315E-04
   -.984E+03 -.416E+03 -.133E+03   0.984E+03 0.416E+03 0.140E+03   0.153E-03 0.565E-04 -.686E+01   -.427E-02 -.170E-02 0.131E-03
   0.128E+04 0.539E+03 -.133E+03   -.128E+04 -.539E+03 0.140E+03   0.173E-03 0.102E-03 -.686E+01   -.893E-03 -.565E-03 0.653E-03
   0.766E+03 0.323E+03 -.133E+03   -.766E+03 -.323E+03 0.140E+03   -.269E-03 -.101E-03 -.686E+01   0.641E-02 0.263E-02 -.314E-04
   0.150E+04 0.618E+03 -.133E+03   -.150E+04 -.618E+03 0.140E+03   -.197E-02 -.256E-03 -.687E+01   -.353E-02 -.168E-02 -.148E-03
   -.166E+04 -.672E+03 -.136E+03   0.166E+04 0.672E+03 0.143E+03   0.439E-01 -.877E-03 -.672E+01   0.492E-02 0.233E-02 -.612E-03
   -.150E+04 -.618E+03 -.133E+03   0.150E+04 0.618E+03 0.140E+03   0.197E-02 0.256E-03 -.687E+01   0.353E-02 0.168E-02 -.148E-03
   0.984E+03 0.416E+03 -.133E+03   -.984E+03 -.416E+03 0.140E+03   -.153E-03 -.565E-04 -.686E+01   0.427E-02 0.171E-02 0.131E-03
   0.141E+04 0.598E+03 -.133E+03   -.141E+04 -.598E+03 0.140E+03   0.142E-03 -.291E-03 -.686E+01   -.301E-02 -.101E-02 0.384E-03
   0.161E+04 0.711E+03 -.135E+03   -.161E+04 -.711E+03 0.141E+03   -.225E-01 -.227E-01 -.680E+01   -.480E-02 -.153E-02 -.598E-03
   -.264E+03 -.112E+03 -.325E+02   0.264E+03 0.112E+03 0.385E+02   0.493E-04 0.186E-04 -.603E+01   -.759E-03 -.306E-03 0.788E-04
   -.155E+03 -.655E+02 -.325E+02   0.155E+03 0.655E+02 0.385E+02   0.862E-04 0.401E-04 -.603E+01   -.147E-02 -.628E-03 -.672E-04
   -.911E+01 -.385E+01 -.325E+02   0.911E+01 0.385E+01 0.385E+02   0.119E-04 0.112E-05 -.603E+01   -.449E-04 -.144E-04 0.490E-05
   -.638E+02 -.269E+02 -.325E+02   0.638E+02 0.269E+02 0.385E+02   0.984E-05 0.532E-05 -.603E+01   -.388E-03 -.168E-03 -.307E-04
   -.320E+03 -.135E+03 -.325E+02   0.320E+03 0.135E+03 0.385E+02   -.172E-05 0.794E-05 -.603E+01   0.243E-03 0.150E-03 0.146E-03
   -.210E+03 -.886E+02 -.325E+02   0.210E+03 0.886E+02 0.385E+02   0.103E-03 0.457E-04 -.603E+01   -.150E-02 -.652E-03 -.142E-04
   0.246E+03 0.104E+03 -.325E+02   -.246E+03 -.104E+03 0.385E+02   -.796E-04 -.305E-04 -.603E+01   0.106E-02 0.421E-03 0.222E-04
   -.456E+02 -.192E+02 -.325E+02   0.456E+02 0.192E+02 0.385E+02   0.132E-04 0.457E-05 -.603E+01   -.246E-03 -.102E-03 -.163E-04
   -.100E+03 -.423E+02 -.325E+02   0.100E+03 0.423E+02 0.385E+02   0.379E-04 0.199E-04 -.603E+01   -.811E-03 -.347E-03 -.673E-04
   -.273E+02 -.115E+02 -.325E+02   0.273E+02 0.115E+02 0.385E+02   0.137E-04 0.361E-05 -.603E+01   -.115E-03 -.508E-04 0.972E-07
   -.403E+03 -.178E+03 -.327E+02   0.403E+03 0.178E+03 0.388E+02   0.601E-02 0.933E-02 -.603E+01   0.120E-02 0.391E-03 -.112E-03
   -.820E+02 -.346E+02 -.325E+02   0.820E+02 0.346E+02 0.385E+02   0.148E-04 0.111E-04 -.603E+01   -.598E-03 -.251E-03 -.509E-04
   -.137E+03 -.577E+02 -.325E+02   0.137E+03 0.577E+02 0.385E+02   0.808E-04 0.366E-04 -.603E+01   -.128E-02 -.546E-03 -.767E-04
   0.403E+03 0.178E+03 -.327E+02   -.403E+03 -.178E+03 0.388E+02   -.601E-02 -.933E-02 -.603E+01   -.120E-02 -.390E-03 -.112E-03
   0.375E+03 0.155E+03 -.324E+02   -.375E+03 -.155E+03 0.384E+02   0.286E-02 0.105E-04 -.603E+01   -.901E-03 -.423E-03 -.737E-05
   0.416E+03 0.168E+03 -.331E+02   -.416E+03 -.168E+03 0.391E+02   -.151E-01 0.777E-03 -.602E+01   -.121E-02 -.576E-03 -.181E-03
   -.118E+03 -.500E+02 -.325E+02   0.118E+03 0.500E+02 0.385E+02   0.666E-04 0.293E-04 -.603E+01   -.107E-02 -.448E-03 -.712E-04
   -.173E+03 -.731E+02 -.325E+02   0.173E+03 0.731E+02 0.385E+02   0.876E-04 0.410E-04 -.603E+01   -.156E-02 -.663E-03 -.560E-04
   0.337E+03 0.144E+03 -.325E+02   -.337E+03 -.144E+03 0.385E+02   -.631E-05 -.479E-04 -.603E+01   -.504E-03 -.207E-03 0.109E-03
   0.395E+03 0.171E+03 -.328E+02   -.395E+03 -.171E+03 0.388E+02   -.605E-02 -.101E-01 -.603E+01   -.976E-03 -.463E-03 -.935E-04
   0.911E+01 0.385E+01 -.325E+02   -.911E+01 -.385E+01 0.385E+02   -.119E-04 -.112E-05 -.603E+01   0.462E-04 0.149E-04 0.490E-05
   0.354E+03 0.150E+03 -.325E+02   -.354E+03 -.150E+03 0.385E+02   0.260E-04 -.149E-04 -.603E+01   -.765E-03 -.263E-03 0.103E-03
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 -----------------------------------------------------------------------------------------------
   0.613E-05 0.211E-05 -.117E+04   0.909E-12 -.318E-11 0.949E-11   -.520E-17 -.208E-16 0.117E+04   0.197E-03 0.861E-04 0.224E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005590      0.004758     -0.051219
     33.76712      0.00000      0.06171         0.000233      0.000099     -0.000322
     35.77644      2.37830      2.18482         0.000169      0.000072     -0.000137
     33.76712      4.75660      0.06171         0.000192      0.000085     -0.000175
     35.77644      7.13491      2.18482         0.000103      0.000040     -0.000132
     63.90685      7.13491      2.18482         0.001825      0.005255     -0.021818
     37.78575      0.00000      0.06171         0.000131      0.000052     -0.000111
     39.79507      2.37830      2.18482         0.000053      0.000024     -0.000217
     59.88822      2.37830      2.18482        -0.000399     -0.000197     -0.000710
     37.78575      4.75660      0.06171         0.000071      0.000031     -0.000153
     39.79507      7.13491      2.18482         0.000017      0.000008     -0.000354
     41.80438      0.00000      0.06171         0.000025      0.000018     -0.000289
     43.81370      2.37830      2.18482        -0.000000     -0.000000     -0.000445
     63.90685      2.37830      2.18482        -0.002914     -0.001343     -0.000701
     57.87890      0.00000      0.06171        -0.000241     -0.000103     -0.000337
     61.89753      0.00000      0.06171        -0.000633     -0.000213     -0.000736
     43.81370      7.13491      2.18482        -0.000002     -0.000002     -0.000419
     45.82301      0.00000      0.06171         0.000000      0.000000     -0.000445
     47.83233      2.37830      2.18482        -0.000025     -0.000018     -0.000289
     45.82301      4.75660      0.06171        -0.000017     -0.000008     -0.000354
     47.83233      7.13491      2.18482        -0.000071     -0.000031     -0.000153
     59.88822      7.13491      2.18482        -0.001350     -0.000502     -0.000812
     57.87890      4.75660      0.06171        -0.000335     -0.000149     -0.000604
     49.84164      0.00000      0.06171        -0.000053     -0.000024     -0.000217
     51.85096      2.37830      2.18482        -0.000131     -0.000052     -0.000111
     55.86959      2.37830      2.18482        -0.000233     -0.000099     -0.000322
     53.86027      0.00000      0.06171        -0.000169     -0.000072     -0.000137
     49.84164      4.75660      0.06171        -0.000103     -0.000040     -0.000132
     51.85096      7.13491      2.18482        -0.000192     -0.000085     -0.000175
     41.80438      4.75660      0.06171         0.000002      0.000002     -0.000419
     53.86027      4.75660      0.06171        -0.000220     -0.000092     -0.000233
     61.89753      4.75660      0.06171        -0.002124     -0.001327     -0.000608
     27.73918      2.37830      2.18482         0.000633      0.000213     -0.000736
     27.73918      7.13491      2.18482         0.000335      0.000149     -0.000604
     23.72055      7.13491      2.18482         0.002124      0.001327     -0.000608
     21.71123      4.75660      0.06171        -0.001825     -0.005255     -0.021818
     29.74849      0.00000      0.06171         0.000399      0.000197     -0.000710
     65.91616      4.75660      0.06171         0.001006      0.002141     -0.019855
     31.75781      2.37830      2.18482         0.000241      0.000103     -0.000337
     55.86959      7.13491      2.18482        -0.000270     -0.000109     -0.000457
     25.72986      4.75660      0.06171         0.001350      0.000502     -0.000812
     31.75781      7.13491      2.18482         0.000220      0.000092     -0.000233
     23.72055      2.37830      2.18482         0.002676      0.001380      0.009414
     67.92548      2.37830      2.18482         0.005590     -0.004758     -0.051219
     65.91616      0.00000      0.06171        -0.002676     -0.001380      0.009414
     29.74849      4.75660      0.06171         0.000270      0.000109     -0.000457
     25.72986      0.00000      0.06171         0.002914      0.001343     -0.000701
     19.70192      7.13491      2.18482        -0.001006     -0.002141     -0.019855
     57.87890      4.75660      1.15413        -0.000186     -0.000080      0.000354
     53.86027      0.00000      1.15413        -0.000249     -0.000106      0.000502
     45.82301      0.00000      1.15413        -0.000001     -0.000004      0.000482
     47.83233      2.37830      3.27724        -0.000093     -0.000042      0.000509
     59.88822      7.13491      3.27724        -0.000390     -0.000168      0.000357
     55.86959      2.37830      3.27724        -0.000244     -0.000107      0.000410
     29.74849      4.75660      1.15413         0.000196      0.000084      0.000373
     45.82301      4.75660      1.15413        -0.000055     -0.000027      0.000497
     47.83233      7.13491      3.27724        -0.000158     -0.000068      0.000528
     43.81370      7.13491      3.27724        -0.000022     -0.000013      0.000487
     65.91616      4.75660      1.15413        -0.001028      0.000114      0.018411
     49.84164      0.00000      1.15413        -0.000134     -0.000056      0.000523
     51.85096      2.37830      3.27724        -0.000215     -0.000092      0.000520
     19.70192      7.13491      3.27724         0.001028     -0.000114      0.018411
     23.72055      2.37830      3.27724         0.001365      0.000279     -0.000957
     21.71123      0.00000      1.15413         0.000557      0.000806      0.038358
     49.84164      4.75660      1.15413        -0.000182     -0.000079      0.000529
     51.85096      7.13491      3.27724        -0.000268     -0.000112      0.000478
     23.72055      7.13491      3.27724         0.000528      0.000350      0.000560
     21.71123      4.75660      1.15413         0.000942     -0.000599      0.018799
     43.81370      2.37830      3.27724         0.000001      0.000004      0.000482
     25.72986      0.00000      1.15413         0.000753      0.000301      0.000524
     31.75781      7.13491      3.27724         0.000269      0.000110      0.000446
     31.75781      2.37830      3.27724         0.000211      0.000098      0.000394
     33.76712      0.00000      1.15413         0.000244      0.000107      0.000410
     35.77644      2.37830      3.27724         0.000249      0.000106      0.000502
     63.90685      7.13491      3.27724        -0.000942      0.000599      0.018799
     61.89753      4.75660      1.15413        -0.000528     -0.000350      0.000560
     29.74849      0.00000      1.15413         0.000169      0.000083      0.000366
     33.76712      4.75660      1.15413         0.000268      0.000112      0.000478
     35.77644      7.13491      3.27724         0.000182      0.000079      0.000529
     59.88822      2.37830      3.27724        -0.000169     -0.000083      0.000366
     65.91616      0.00000      1.15413        -0.001365     -0.000279     -0.000957
     41.80438      4.75660      1.15413         0.000022      0.000013      0.000487
     67.92548      2.37830      3.27724        -0.000557     -0.000806      0.038358
     39.79507      2.37830      3.27724         0.000134      0.000056      0.000523
     27.73918      7.13491      3.27724         0.000186      0.000080      0.000354
     55.86959      7.13491      3.27724        -0.000196     -0.000084      0.000373
     25.72986      4.75660      1.15413         0.000390      0.000168      0.000357
     37.78575      4.75660      1.15413         0.000158      0.000068      0.000528
     39.79507      7.13491      3.27724         0.000055      0.000027      0.000497
     63.90685      2.37830      3.27724        -0.000753     -0.000301      0.000524
     61.89753      0.00000      1.15413        -0.000202     -0.000063      0.000396
     41.80438      0.00000      1.15413         0.000093      0.000042      0.000509
     53.86027      4.75660      1.15413        -0.000269     -0.000110      0.000446
     27.73918      2.37830      3.27724         0.000202      0.000063      0.000396
     37.78575      0.00000      1.15413         0.000215      0.000092      0.000520
     57.87890      0.00000      1.15413        -0.000211     -0.000098      0.000394
     61.89753      0.00000      3.14801        -0.000530     -0.000195      0.000256
     59.88822      2.37830      1.02490        -0.000265     -0.000113      0.000277
     57.87890      4.75660      3.14801        -0.000094     -0.000040      0.000224
     59.88822      7.13491      1.02490        -0.001291     -0.000469      0.000289
     63.90685      2.37830      1.02490        -0.003024     -0.001374      0.000273
     61.89753      4.75660      3.14801        -0.002138     -0.001257      0.000309
     63.90685      7.13491      1.02490         0.006153      0.010333      0.002634
     65.91616      0.00000      3.14801        -0.003362     -0.001501     -0.007334
     67.92548      2.37830      1.02490         0.015137     -0.004469      0.011890
     57.87890      0.00000      3.14801         0.000193      0.000077     -0.000057
     55.86959      7.13491      1.02490         0.000078      0.000030      0.000076
     43.81370      7.13491      1.02490         0.000058      0.000010      0.000024
     55.86959      2.37830      1.02490         0.000248      0.000109     -0.000126
     35.77644      2.37830      1.02490        -0.000287     -0.000132     -0.000464
     33.76712      0.00000      3.14801        -0.000248     -0.000109     -0.000126
     31.75781      7.13491      1.02490        -0.000266     -0.000124     -0.000277
     29.74849      4.75660      3.14801        -0.000078     -0.000030      0.000076
     31.75781      2.37830      1.02490        -0.000193     -0.000077     -0.000057
     29.74849      0.00000      3.14801         0.000265      0.000113      0.000277
     33.76712      4.75660      3.14801        -0.000284     -0.000132     -0.000397
     27.73918      7.13491      1.02490         0.000094      0.000040      0.000224
     27.73918      2.37830      1.02490         0.000530      0.000195      0.000256
     25.72986      0.00000      3.14801         0.003024      0.001374      0.000273
     23.72055      7.13491      1.02490         0.002138      0.001257      0.000309
     21.71123      4.75660      3.14801        -0.006153     -0.010333      0.002634
     23.72055      2.37830      1.02490         0.003362      0.001501     -0.007334
     21.71123      0.00000      3.14801        -0.015137      0.004469      0.011890
     25.72986      4.75660      3.14801         0.001291      0.000469      0.000289
     35.77644      7.13491      1.02490        -0.000248     -0.000102     -0.000440
     37.78575      0.00000      3.14801        -0.000290     -0.000119     -0.000486
     39.79507      2.37830      1.02490        -0.000116     -0.000063     -0.000273
     53.86027      0.00000      3.14801         0.000287      0.000132     -0.000464
     51.85096      7.13491      1.02490         0.000284      0.000132     -0.000397
     49.84164      4.75660      3.14801         0.000248      0.000102     -0.000440
     51.85096      2.37830      1.02490         0.000290      0.000119     -0.000486
     49.84164      0.00000      3.14801         0.000116      0.000063     -0.000273
     47.83233      7.13491      1.02490         0.000188      0.000084     -0.000371
     45.82301      4.75660      3.14801         0.000066      0.000024     -0.000069
     47.83233      2.37830      1.02490         0.000093      0.000042     -0.000172
     45.82301      0.00000      3.14801         0.000023      0.000002      0.000071
     65.91616      4.75660      3.14801         0.005488      0.007716      0.001722
     41.80438      4.75660      3.14801        -0.000058     -0.000010      0.000024
     43.81370      2.37830      1.02490        -0.000023     -0.000002      0.000071
     41.80438      0.00000      3.14801        -0.000093     -0.000042     -0.000172
     39.79507      7.13491      1.02490        -0.000066     -0.000024     -0.000069
     37.78575      4.75660      3.14801        -0.000188     -0.000084     -0.000371
     53.86027      4.75660      3.14801         0.000266      0.000124     -0.000277
     19.70192      7.13491      1.02490        -0.005488     -0.007716      0.001722
 -----------------------------------------------------------------------------------
    total drift:                                0.000204      0.000088      0.006293


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -969.25464453 eV

  energy  without entropy=     -969.25464453  energy(sigma->0) =     -969.25464453
 


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


    POTLOK:  cpu time      1.6939: real time      1.7063


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


 writing wavefunctions
     LOOP+:  cpu time  15124.5595: real time  15252.8728
    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:    0.182958;  480.000000 electrons
         Band energy:-0.526879E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0  1213478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232259. kBytes
   fftplans  :     107054. kBytes
   grid      :     185886. kBytes
   one-center:        110. kBytes
   wavefun   :     658169. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    15328.044
                            User time (sec):    15161.920
                          System time (sec):      166.124
                         Elapsed time (sec):    15458.667
  
                   Maximum memory used (kb):     2026572.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2190480
                          Major page faults:          133
                 Voluntary context switches:         1565
