 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  20:23:10
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  1.000  0.000  0.791-  70 1.09 111 1.16
   2  0.000  0.000  0.555-  45 1.09 114 1.16
   3  0.500  0.500  0.496-  42 1.09  90 1.16
   4  0.500  0.500  0.761-  61 1.09  88 1.16
   5  0.000  0.000  0.732-  62 1.09  87 1.16
   6  0.000  0.000  0.349-  67 1.09 100 1.16
   7  0.500  0.500  0.378-  68 1.09 103 1.16
   8  0.500  0.500  0.555-  55 1.09 115 1.16
   9  0.000  0.000  0.526-  50 1.09 112 1.16
  10  0.000  0.000  0.673-  54 1.09  84 1.16
  11  0.500  0.500  0.349-  66 1.09 101 1.16
  12  0.000  0.000  0.378-  71 1.09 102 1.16
  13  0.500  0.500  0.702-  41 1.09  81 1.16
  14  0.500  0.500  0.526-  46 1.09 113 1.16
  15  0.000  0.000  0.408-  56 1.09 104 1.16
  16  0.500  0.500  0.437-  76 1.09 107 1.16
  17  0.000  0.000  0.496-  47 1.09 110 1.16
  18  0.500  0.500  0.732-  73 1.09  86 1.16
  19  0.000  0.000  0.702-  74 1.09  83 1.16
  20  0.000  0.000  0.437-  77 1.09 106 1.16
  21  0.500  0.500  0.467-  78 1.09 109 1.16
  22  0.500  0.500  0.408-  72 1.09 105 1.16
  23  0.000  0.000  0.320-  57 1.09  98 1.16
  24  0.000  0.000  0.467-  43 1.09 108 1.16
  25  0.500  0.500  0.290-  80 1.09  97 1.16
  26  0.500  0.500  0.261-  58 1.09  95 1.16
  27  0.500  0.500  0.673-  52 1.09  85 1.16
  28  0.000  0.000  0.614-  44 1.09 118 1.16
  29  0.500  0.500  0.585-  53 1.09 117 1.16
  30  0.500  0.500  0.643-  75 1.09  89 1.16
  31  0.500  0.500  0.791-  65 1.09 120 1.16
  32  0.000  0.000  0.761-  64 1.09  82 1.16
  33  0.000  0.000  0.261-  79 1.09  94 1.16
  34  0.000  0.000  0.231-  63 1.09  92 1.16
  35  0.000  0.000  0.643-  51 1.09 119 1.16
  36  0.500  0.500  0.231-  69 1.09  93 1.16
  37  0.500  0.500  0.614-  48 1.09  91 1.16
  38  0.000  0.000  0.585-  49 1.09 116 1.16
  39  0.000  0.000  0.290-  59 1.09  96 1.16
  40  0.500  0.500  0.320-  60 1.09  99 1.16
  41  0.500  0.500  0.710-  13 1.09
  42  0.500  0.500  0.504-   3 1.09
  43  0.000  0.000  0.474-  24 1.09
  44  0.000  0.000  0.622-  28 1.09
  45  0.000  0.000  0.563-   2 1.09
  46  0.500  0.500  0.533-  14 1.09
  47  0.000  0.000  0.504-  17 1.09
  48  0.500  0.500  0.622-  37 1.09
  49  0.000  0.000  0.592-  38 1.09
  50  0.000  0.000  0.533-   9 1.09
  51  0.000  0.000  0.651-  35 1.09
  52  0.500  0.500  0.680-  27 1.09
  53  0.500  0.500  0.592-  29 1.09
  54  0.000  0.000  0.680-  10 1.09
  55  0.500  0.500  0.563-   8 1.09
  56  0.000  0.000  0.415-  15 1.09
  57  0.000  0.000  0.327-  23 1.09
  58  0.500  0.500  0.268-  26 1.09
  59  0.000  0.000  0.298-  39 1.09
  60  0.500  0.500  0.327-  40 1.09
  61  0.500  0.500  0.769-   4 1.09
  62  0.000  0.000  0.739-   5 1.09
  63  0.000  0.000  0.239-  34 1.09
  64  0.000  0.000  0.769-  32 1.09
  65  0.500  0.500  0.798-  31 1.09
  66  0.500  0.500  0.357-  11 1.09
  67  0.000  0.000  0.357-   6 1.09
  68  0.500  0.500  0.386-   7 1.09
  69  0.500  0.500  0.239-  36 1.09
  70  0.000  0.000  0.798-   1 1.09
  71  0.000  0.000  0.386-  12 1.09
  72  0.500  0.500  0.415-  22 1.09
  73  0.500  0.500  0.739-  18 1.09
  74  0.000  0.000  0.710-  19 1.09
  75  0.500  0.500  0.651-  30 1.09
  76  0.500  0.500  0.445-  16 1.09
  77  0.000  0.000  0.445-  20 1.09
  78  0.500  0.500  0.474-  21 1.09
  79  0.000  0.000  0.268-  33 1.09
  80  0.500  0.500  0.298-  25 1.09
  81  0.500  0.500  0.694-  13 1.16
  82  0.000  0.000  0.753-  32 1.16
  83  0.000  0.000  0.694-  19 1.16
  84  0.000  0.000  0.665-  10 1.16
  85  0.500  0.500  0.665-  27 1.16
  86  0.500  0.500  0.724-  18 1.16
  87  0.000  0.000  0.724-   5 1.16
  88  0.500  0.500  0.753-   4 1.16
  89  0.500  0.500  0.635-  30 1.16
  90  0.500  0.500  0.488-   3 1.16
  91  0.500  0.500  0.606-  37 1.16
  92  0.000  0.000  0.223-  34 1.16
  93  0.500  0.500  0.223-  36 1.16
  94  0.000  0.000  0.253-  33 1.16
  95  0.500  0.500  0.253-  26 1.16
  96  0.000  0.000  0.282-  39 1.16
  97  0.500  0.500  0.282-  25 1.16
  98  0.000  0.000  0.311-  23 1.16
  99  0.500  0.500  0.311-  40 1.16
 100  0.000  0.000  0.341-   6 1.16
 101  0.500  0.500  0.341-  11 1.16
 102  0.000  0.000  0.370-  12 1.16
 103  0.500  0.500  0.370-   7 1.16
 104  0.000  0.000  0.400-  15 1.16
 105  0.500  0.500  0.400-  22 1.16
 106  0.000  0.000  0.429-  20 1.16
 107  0.500  0.500  0.429-  16 1.16
 108  0.000  0.000  0.459-  24 1.16
 109  0.500  0.500  0.459-  21 1.16
 110  0.000  0.000  0.488-  17 1.16
 111  0.000  0.000  0.783-   1 1.16
 112  0.000  0.000  0.518-   9 1.16
 113  0.500  0.500  0.518-  14 1.16
 114  0.000  0.000  0.547-   2 1.16
 115  0.500  0.500  0.547-   8 1.16
 116  0.000  0.000  0.577-  38 1.16
 117  0.500  0.500  0.577-  29 1.16
 118  0.000  0.000  0.606-  28 1.16
 119  0.000  0.000  0.635-  35 1.16
 120  0.500  0.500  0.783-  31 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -0.4945540865,   0.0000000000, -99.1257930304)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   0.4945540865,   0.0000000000,  99.1257930304)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =    16.9553725438
 COS(beta)  =    -0.0049890943
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   0.4945540865,   0.0000000000,  99.1257930304)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1378.2832

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.000853380
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.000853380
     0.494554086  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     3.768457384  3.768457384 99.127026727     0.271027880  0.271027880  0.010088192

  position of ions in fractional coordinates (direct lattice)
     0.231896611  0.231896611  0.790660923
     0.991837568  0.991837568  0.555102087
     0.931822807  0.931822807  0.496212378
     0.701889230  0.701889230  0.761216068
     0.171881850  0.171881850  0.731771214
     0.281785905  0.281785905  0.348988106
     0.811793285  0.811793285  0.378432960
     0.461830187  0.461830187  0.525657233
     0.111867089  0.111867089  0.672881505
     0.641874469  0.641874469  0.702326359
     0.341800666  0.341800666  0.407877815
     0.871808046  0.871808046  0.437322669
     0.401815426  0.401815426  0.466767524
     0.751778524  0.751778524  0.319543251
     0.221771144  0.221771144  0.290098397
     0.691763764  0.691763764  0.260653542
     0.051852328  0.051852328  0.613991796
     0.521844948  0.521844948  0.584546942
     0.581859709  0.581859709  0.643436650
     0.161756383  0.161756383  0.231208688
     0.778228856  0.778228856  0.709901603
     0.068177193  0.068177193  0.503787622
     0.538169813  0.538169813  0.474342767
     0.188206715  0.188206715  0.621567040
     0.128191954  0.128191954  0.562677331
     0.598184574  0.598184574  0.533232476
     0.658199334  0.658199334  0.592122185
     0.718214095  0.718214095  0.651011894
     0.248221476  0.248221476  0.680456749
     0.478155052  0.478155052  0.415453058
     0.888132911  0.888132911  0.327118495
     0.828118150  0.828118150  0.268228786
     0.358125531  0.358125531  0.297673641
     0.838243617  0.838243617  0.768791312
     0.308236236  0.308236236  0.739346458
     0.298110770  0.298110770  0.238783932
     0.368250997  0.368250997  0.798236167
     0.418140291  0.418140291  0.356563350
     0.948147672  0.948147672  0.386008204
     0.008162432  0.008162432  0.444897913
     0.497094601  0.497094601  0.694283033
     0.557109362  0.557109362  0.753172742
     0.967087220  0.967087220  0.664838179
     0.027101981  0.027101981  0.723727888
     0.437079840  0.437079840  0.635393324
     0.787042938  0.787042938  0.488169052
     0.907072460  0.907072460  0.605948470
     0.016976515  0.016976515  0.223165362
     0.546983895  0.546983895  0.252610216
     0.076991275  0.076991275  0.282055071
     0.606998656  0.606998656  0.311499925
     0.137006036  0.137006036  0.340944780
     0.667013417  0.667013417  0.370389634
     0.197020797  0.197020797  0.399834489
     0.727028177  0.727028177  0.429279343
     0.257035558  0.257035558  0.458724198
     0.087116742  0.087116742  0.782617597
     0.317050318  0.317050318  0.517613907
     0.847057699  0.847057699  0.547058761
     0.377065079  0.377065079  0.576503616

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          17
                 4          32
                 5           5
                 6           6
                 7          12
                 8           9
                 9          10
                10          19
                11          15
                12          20
                13          24
                14          23
                15          39
                16          33
                17          28
                18          38
                19          35
                20          34
                21          74
                22          47
                23          43
                24          44
                25          45
                26          50
                27          49
                28          51
                29          54
                30          56
                31          57
                32          79
                33          59
                34          64
                35          62
                36          63
                37          70
                38          67
                39          71
                40          77
                41          83
                42          82
                43          84
                44          87
                45         119
                46         110
                47         118
                48          92
                49          94
                50          96
                51          98
                52         100
                53         102
                54         104
                55         106
                56         108
                57         111
                58         112
                59         114
                60         116

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.010088192     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.010088192

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   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=  18711
   dimension x,y,z NGX =    60 NGY =   48 NGZ = 1440
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 2880
   support grid    NGXF=   120 NGYF=   96 NGZF= 2880
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.60 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 33.20 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.  14.30 11.64352.75*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=  -0.781E-27a.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 =     400.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.97       155.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.860278  1.625689 10.069369  0.740078
  Thomas-Fermi vector in A             =   1.977758
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           64
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     5.846349083  4.756604528144.209340061     0.248841019  0.210234001  0.010088192


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  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
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   1.00000000  0.00000000  0.79066092
   0.00000000  0.00000000  0.55510209
   0.50000000  0.50000000  0.49621238
   0.50000000  0.50000000  0.76121607
   0.00000000  0.00000000  0.73177121
   0.00000000  0.00000000  0.34898811
   0.50000000  0.50000000  0.37843296
   0.50000000  0.50000000  0.55510209
   0.00000000  0.00000000  0.52565723
   0.00000000  0.00000000  0.67288150
   0.50000000  0.50000000  0.34898811
   0.00000000  0.00000000  0.37843296
   0.50000000  0.50000000  0.70232636
   0.50000000  0.50000000  0.52565723
   0.00000000  0.00000000  0.40787781
   0.50000000  0.50000000  0.43732267
   0.00000000  0.00000000  0.49621238
   0.50000000  0.50000000  0.73177121
   0.00000000  0.00000000  0.70232636
   0.00000000  0.00000000  0.43732267
   0.50000000  0.50000000  0.46676752
   0.50000000  0.50000000  0.40787781
   0.00000000  0.00000000  0.31954325
   0.00000000  0.00000000  0.46676752
   0.50000000  0.50000000  0.29009840
   0.50000000  0.50000000  0.26065354
   0.50000000  0.50000000  0.67288150
   0.00000000  0.00000000  0.61399180
   0.50000000  0.50000000  0.58454694
   0.50000000  0.50000000  0.64343665
   0.50000000  0.50000000  0.79066092
   0.00000000  0.00000000  0.76121607
   0.00000000  0.00000000  0.26065354
   0.00000000  0.00000000  0.23120869
   0.00000000  0.00000000  0.64343665
   0.50000000  0.50000000  0.23120869
   0.50000000  0.50000000  0.61399180
   0.00000000  0.00000000  0.58454694
   0.00000000  0.00000000  0.29009840
   0.50000000  0.50000000  0.31954325
   0.50000000  0.50000000  0.70990160
   0.50000000  0.50000000  0.50378762
   0.00000000  0.00000000  0.47434277
   0.00000000  0.00000000  0.62156704
   0.00000000  0.00000000  0.56267733
   0.50000000  0.50000000  0.53323248
   0.00000000  0.00000000  0.50378762
   0.50000000  0.50000000  0.62156704
   0.00000000  0.00000000  0.59212219
   0.00000000  0.00000000  0.53323248
   0.00000000  0.00000000  0.65101189
   0.50000000  0.50000000  0.68045675
   0.50000000  0.50000000  0.59212219
   0.00000000  0.00000000  0.68045675
   0.50000000  0.50000000  0.56267733
   0.00000000  0.00000000  0.41545306
   0.00000000  0.00000000  0.32711850
   0.50000000  0.50000000  0.26822879
   0.00000000  0.00000000  0.29767364
   0.50000000  0.50000000  0.32711850
   0.50000000  0.50000000  0.76879131
   0.00000000  0.00000000  0.73934646
   0.00000000  0.00000000  0.23878393
   0.00000000  0.00000000  0.76879131
   0.50000000  0.50000000  0.79823617
   0.50000000  0.50000000  0.35656335
   0.00000000  0.00000000  0.35656335
   0.50000000  0.50000000  0.38600820
   0.50000000  0.50000000  0.23878393
   0.00000000  0.00000000  0.79823617
   0.00000000  0.00000000  0.38600820
   0.50000000  0.50000000  0.41545306
   0.50000000  0.50000000  0.73934646
   0.00000000  0.00000000  0.70990160
   0.50000000  0.50000000  0.65101189
   0.50000000  0.50000000  0.44489791
   0.00000000  0.00000000  0.44489791
   0.50000000  0.50000000  0.47434277
   0.00000000  0.00000000  0.26822879
   0.50000000  0.50000000  0.29767364
   0.50000000  0.50000000  0.69428303
   0.00000000  0.00000000  0.75317274
   0.00000000  0.00000000  0.69428303
   0.00000000  0.00000000  0.66483818
   0.50000000  0.50000000  0.66483818
   0.50000000  0.50000000  0.72372789
   0.00000000  0.00000000  0.72372789
   0.50000000  0.50000000  0.75317274
   0.50000000  0.50000000  0.63539332
   0.50000000  0.50000000  0.48816905
   0.50000000  0.50000000  0.60594847
   0.00000000  0.00000000  0.22316536
   0.50000000  0.50000000  0.22316536
   0.00000000  0.00000000  0.25261022
   0.50000000  0.50000000  0.25261022
   0.00000000  0.00000000  0.28205507
   0.50000000  0.50000000  0.28205507
   0.00000000  0.00000000  0.31149993
   0.50000000  0.50000000  0.31149993
   0.00000000  0.00000000  0.34094478
   0.50000000  0.50000000  0.34094478
   0.00000000  0.00000000  0.37038963
   0.50000000  0.50000000  0.37038963
   0.00000000  0.00000000  0.39983449
   0.50000000  0.50000000  0.39983449
   0.00000000  0.00000000  0.42927934
   0.50000000  0.50000000  0.42927934
   0.00000000  0.00000000  0.45872420
   0.50000000  0.50000000  0.45872420
   0.00000000  0.00000000  0.48816905
   0.00000000  0.00000000  0.78261760
   0.00000000  0.00000000  0.51761391
   0.50000000  0.50000000  0.51761391
   0.00000000  0.00000000  0.54705876
   0.50000000  0.50000000  0.54705876
   0.00000000  0.00000000  0.57650362
   0.50000000  0.50000000  0.57650362
   0.00000000  0.00000000  0.60594847
   0.00000000  0.00000000  0.63539332
   0.50000000  0.50000000  0.78261760
 
 position of ions in cartesian coordinates  (Angst):
 -76.96726203  0.00000000 78.37489099
 -58.14124240  0.00000000 55.02493460
 -49.04997568  2.37830226 49.18744550
 -76.80639048  2.37830226 75.45614644
 -76.64551893  0.00000000 72.53740189
 -36.55291977  0.00000000 34.59372275
 -36.71379132  2.37830226 37.51246730
 -55.21806786  2.37830226 55.02493460
 -55.05719631  0.00000000 52.10619005
 -70.47742675  0.00000000 66.69991279
 -33.62974523  2.37830226 34.59372275
 -39.63696586  0.00000000 37.51246730
 -70.63829830  2.37830226 69.61865734
 -52.13402177  2.37830226 52.10619005
 -42.72101195  0.00000000 40.43121185
 -42.88188350  2.37830226 43.34995640
 -51.97315022  0.00000000 49.18744550
 -73.72234439  2.37830226 72.53740189
 -73.56147284  0.00000000 69.61865734
 -45.80505804  0.00000000 43.34995640
 -45.96592959  2.37830226 46.26870095
 -39.79783741  2.37830226 40.43121185
 -33.46887368  0.00000000 31.67497820
 -48.88910413  0.00000000 46.26870095
 -27.46165305  2.37830226 28.75623365
 -24.37760696  2.37830226 25.83748910
 -67.55425221  2.37830226 66.69991279
 -64.30933458  0.00000000 60.86242369
 -58.30211394  2.37830226 57.94367914
 -64.47020612  2.37830226 63.78116824
 -79.89043657  2.37830226 78.37489099
 -79.72956502  0.00000000 75.45614644
 -27.30078150  0.00000000 25.83748910
 -24.21673541  0.00000000 22.91874455
 -67.39338066  0.00000000 63.78116824
 -21.29356087  2.37830226 22.91874455
 -61.38616003  2.37830226 60.86242369
 -61.22528849  0.00000000 57.94367914
 -30.38482759  0.00000000 28.75623365
 -30.54569914  2.37830226 31.67497820
 -71.43172728  2.37830226 70.36955938
 -49.84340465  2.37830226 49.93834753
 -49.68253310  0.00000000 47.01960298
 -65.10276355  0.00000000 61.61332573
 -58.93467137  0.00000000 55.77583663
 -52.92745074  2.37830226 52.85709208
 -52.76657919  0.00000000 49.93834753
 -62.17958901  2.37830226 61.61332573
 -62.01871746  0.00000000 58.69458118
 -55.85062528  0.00000000 52.85709208
 -68.18680964  0.00000000 64.53207028
 -68.34768119  2.37830226 67.45081483
 -59.09554292  2.37830226 58.69458118
 -71.27085573  0.00000000 67.45081483
 -56.01149683  2.37830226 55.77583663
 -43.51444092  0.00000000 41.18211389
 -34.26230266  0.00000000 32.42588024
 -25.17103594  2.37830226 26.58839114
 -31.17825657  0.00000000 29.50713569
 -31.33912812  2.37830226 32.42588024
 -77.59981945  2.37830226 76.20704848
 -77.43894791  0.00000000 73.28830393
 -25.01016439  0.00000000 23.66964659
 -80.52299400  0.00000000 76.20704848
 -80.68386554  2.37830226 79.12579303
 -34.42317420  2.37830226 35.34462479
 -37.34634875  0.00000000 35.34462479
 -37.50722029  2.37830226 38.26336934
 -22.08698985  2.37830226 23.66964659
 -83.60704009  0.00000000 79.12579303
 -40.43039484  0.00000000 38.26336934
 -40.59126638  2.37830226 41.18211389
 -74.51577337  2.37830226 73.28830393
 -74.35490182  0.00000000 70.36955938
 -65.26363510  2.37830226 64.53207028
 -43.67531247  2.37830226 44.10085844
 -46.59848701  0.00000000 44.10085844
 -46.75935856  2.37830226 47.01960298
 -28.09421048  0.00000000 26.58839114
 -28.25508203  2.37830226 29.50713569
 -69.79584251  2.37830226 68.82135627
 -78.88710923  0.00000000 74.65884537
 -72.71901705  0.00000000 68.82135627
 -69.63497096  0.00000000 65.90261172
 -66.71179642  2.37830226 65.90261172
 -72.87988860  2.37830226 71.74010082
 -75.80306314  0.00000000 71.74010082
 -75.96393469  2.37830226 74.65884537
 -63.62775033  2.37830226 62.98386717
 -48.20751988  2.37830226 48.39014442
 -60.54370424  2.37830226 60.06512262
 -23.37427962  0.00000000 22.12144348
 -20.45110508  2.37830226 22.12144348
 -26.45832571  0.00000000 25.04018803
 -23.53515117  2.37830226 25.04018803
 -29.54237180  0.00000000 27.95893258
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -29.70324335  2.37830226 30.87767713
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -38.79451007  0.00000000 36.71516623
 -35.87133553  2.37830226 36.71516623
 -41.87855616  0.00000000 39.63391077
 -38.95538162  2.37830226 39.63391077
 -44.96260225  0.00000000 42.55265532
 -42.03942770  2.37830226 42.55265532
 -48.04664834  0.00000000 45.47139987
 -45.12347379  2.37830226 45.47139987
 -51.13069443  0.00000000 48.39014442
 -81.97115532  0.00000000 77.57758992
 -54.21474051  0.00000000 51.30888897
 -51.29156597  2.37830226 51.30888897
 -57.29878660  0.00000000 54.22763352
 -54.37561206  2.37830226 54.22763352
 -60.38283269  0.00000000 57.14637807
 -57.45965815  2.37830226 57.14637807
 -63.46687878  0.00000000 60.06512262
 -66.55092487  0.00000000 62.98386717
 -79.04798078  2.37830226 77.57758992
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  169343
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  169251
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  168974
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  169163
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  169047
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  168999
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  168784
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  168863
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  168966

 maximum and minimum number of plane-waves per node :     42376    42167

 maximum number of plane-waves:    169343
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  352
   IXMIN=  -14   IYMIN=  -12   IZMIN= -352


 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   876134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     154587. kBytes
   fftplans  :     103584. kBytes
   grid      :     183115. kBytes
   one-center:         92. kBytes
   wavefun   :     404756. kBytes
 
     INWAV:  cpu time     19.4212: real time     19.5411
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =705
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 470235 points

 initial charge density was supplied:
 number of electron     400.0000007 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1466 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x24

    FEWALD:  cpu time      0.0061: real time      0.0061


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




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


    POTLOK:  cpu time      1.5707: real time      1.5800
    SETDIJ:  cpu time      0.0130: real time      0.0132
     EDDAV:  cpu time    316.0059: real time    318.7195
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time     10.4330: real time     10.5082
    MIXING:  cpu time      0.0576: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time    328.0822: real time    330.8809

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) :-0.7961109E+03  (-0.1048690E-04)
 number of electron     400.0000007 magnetization 
 augmentation part       11.7956505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.806760      0.000000     -0.763519 electrons x Angstroem
 Tr[quadrupol]     -2658.103129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061864 eV
 added-field ion interaction         32.264017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58187E-01    rms(broyden)= 0.58187E-01
  rms(prec ) = 0.74957E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.62243605
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.57563158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03167573
  PAW double counting   =     36089.82875068   -36173.10189133
  entropy T*S    EENTRO =        -0.00795317
  eigenvalues    EBANDS =     -4461.37951180
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11088003 eV

  energy without entropy =     -796.10292687  energy(sigma->0) =     -796.10690345


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




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


    POTLOK:  cpu time      1.5849: real time      1.5928
    SETDIJ:  cpu time      0.0123: real time      0.0129
     EDDAV:  cpu time    394.5141: real time    397.7811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     10.4079: real time     10.4747
    MIXING:  cpu time      0.0543: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    406.5742: real time    409.9168

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) :-0.5296518E+00  (-0.7352073E-02)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8416272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.695922      0.000000     -0.658621 electrons x Angstroem
 Tr[quadrupol]     -2657.581726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046033 eV
 added-field ion interaction         27.831343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17189E+00    rms(broyden)= 0.17189E+00
  rms(prec ) = 0.20417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2439
  0.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.20559388
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734039.97408371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1425.93114954
  PAW double counting   =     36083.49097491   -36166.75676491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4460.00864692
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.64053184 eV

  energy without entropy =     -796.64053184  energy(sigma->0) =     -796.64053184


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




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


    POTLOK:  cpu time      1.5834: real time      1.5919
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    372.4401: real time    375.6310
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time     10.4549: real time     10.5240
    MIXING:  cpu time      0.0570: real time      0.0573
    --------------------------------------------
      LOOP:  cpu time    384.5553: real time    387.8241

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) : 0.3724830E+00  (-0.3559799E-02)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8281056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.764597      0.000000     -0.723616 electrons x Angstroem
 Tr[quadrupol]     -2657.931488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.055567 eV
 added-field ion interaction         30.577833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14406E+00    rms(broyden)= 0.14406E+00
  rms(prec ) = 0.18048E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2822
  0.2822  0.2822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       288.94254970
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.33919675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.02909513
  PAW double counting   =     36088.54665607   -36171.82351525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4460.09488312
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.26804884 eV

  energy without entropy =     -796.26804884  energy(sigma->0) =     -796.26804884


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




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


    POTLOK:  cpu time      1.5758: real time      1.5858
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    380.6677: real time    383.8974
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     10.4790: real time     10.5475
    MIXING:  cpu time      0.0567: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time    392.7933: real time    396.1019

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) : 0.1449390E+00  (-0.7742052E-03)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8204304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.795799      0.000000     -0.753145 electrons x Angstroem
 Tr[quadrupol]     -2658.102620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060195 eV
 added-field ion interaction         31.825639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10651E+00    rms(broyden)= 0.10651E+00
  rms(prec ) = 0.13607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4056
  0.3793  0.4187  0.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.18572825
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.94944023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.04086958
  PAW double counting   =     36090.26293878   -36173.53871582
  entropy T*S    EENTRO =        -0.00199822
  eigenvalues    EBANDS =     -4460.59373753
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.12310981 eV

  energy without entropy =     -796.12111158  energy(sigma->0) =     -796.12211070


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




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


    POTLOK:  cpu time      1.5906: real time      1.5990
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    342.2062: real time    345.0387
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     10.4868: real time     10.5568
    MIXING:  cpu time      0.0577: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time    354.3647: real time    357.2760

 eigenvalue-minimisations  :  5776
 total energy-change (2. order) :-0.5690455E-02  (-0.2031124E-03)
 number of electron     400.0000007 magnetization 
 augmentation part       11.7808938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.811425      0.000000     -0.767934 electrons x Angstroem
 Tr[quadrupol]     -2658.181695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062582 eV
 added-field ion interaction         32.450569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17940E+00    rms(broyden)= 0.17939E+00
  rms(prec ) = 0.22975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2865
  0.2998  0.3471  0.3471  0.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.80827141
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.06562993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03833585
  PAW double counting   =     36090.56415024   -36173.83802821
  entropy T*S    EENTRO =        -0.00758580
  eigenvalues    EBANDS =     -4461.09955920
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.12880026 eV

  energy without entropy =     -796.12121446  energy(sigma->0) =     -796.12500736


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




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


    POTLOK:  cpu time      1.5852: real time      1.5940
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    299.1765: real time    301.6820
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.4494: real time     10.5259
    MIXING:  cpu time      0.0588: real time      0.0593
    --------------------------------------------
      LOOP:  cpu time    311.2832: real time    313.8746

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.1112842E-01  (-0.1774028E-03)
 number of electron     400.0000007 magnetization 
 augmentation part       11.7872042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.809235      0.000000     -0.765861 electrons x Angstroem
 Tr[quadrupol]     -2658.154651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.062245 eV
 added-field ion interaction         32.363002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12698E+00    rms(broyden)= 0.12698E+00
  rms(prec ) = 0.16287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4546
  1.2175  0.3209  0.3209  0.2587  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.72104095
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.92823457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03700401
  PAW double counting   =     36090.40897686   -36173.68289797
  entropy T*S    EENTRO =        -0.00891296
  eigenvalues    EBANDS =     -4461.13589354
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11767184 eV

  energy without entropy =     -796.10875888  energy(sigma->0) =     -796.11321536


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




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


    POTLOK:  cpu time      1.5856: real time      1.5959
    SETDIJ:  cpu time      0.0264: real time      0.0265
     EDDAV:  cpu time    366.3761: real time    369.4741
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.4607: real time     10.5265
    MIXING:  cpu time      0.0601: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    378.5101: real time    381.6849

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) : 0.8745724E-02  (-0.6844547E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8053875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.802499      0.000000     -0.759486 electrons x Angstroem
 Tr[quadrupol]     -2658.130842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061213 eV
 added-field ion interaction         32.093590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14719E-01    rms(broyden)= 0.14714E-01
  rms(prec ) = 0.18581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  1.5062  0.3247  0.3247  0.4125  0.2452  0.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.45266123
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.95569483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03843134
  PAW double counting   =     36090.61017676   -36173.88582624
  entropy T*S    EENTRO =        -0.00374433
  eigenvalues    EBANDS =     -4460.83617542
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10892611 eV

  energy without entropy =     -796.10518178  energy(sigma->0) =     -796.10705395


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




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


    POTLOK:  cpu time      1.5790: real time      1.5875
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    299.3852: real time    302.0599
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.5048: real time     10.5706
    MIXING:  cpu time      0.0605: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    311.5427: real time    314.2920

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.2067158E-02  (-0.9155139E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8101704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.800344      0.000000     -0.757446 electrons x Angstroem
 Tr[quadrupol]     -2658.127261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060884 eV
 added-field ion interaction         32.007404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44353E-01    rms(broyden)= 0.44353E-01
  rms(prec ) = 0.56905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  1.6988  0.5749  0.5749  0.3235  0.3235  0.2590  0.1524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.36680325
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.96303271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03745969
  PAW double counting   =     36090.51786659   -36173.79332373
  entropy T*S    EENTRO =        -0.00420872
  eigenvalues    EBANDS =     -4460.74380301
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11099327 eV

  energy without entropy =     -796.10678455  energy(sigma->0) =     -796.10888891


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




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


    POTLOK:  cpu time      1.5828: real time      1.5912
    SETDIJ:  cpu time      0.0253: real time      0.0253
     EDDAV:  cpu time    291.1355: real time    293.6684
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     10.4188: real time     10.4979
    MIXING:  cpu time      0.0631: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time    303.2266: real time    305.8473

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.1003684E-02  (-0.2368177E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8080521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.801168      0.000000     -0.758226 electrons x Angstroem
 Tr[quadrupol]     -2658.132856

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061010 eV
 added-field ion interaction         32.040366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31719E-01    rms(broyden)= 0.31719E-01
  rms(prec ) = 0.40545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  1.6719  1.0670  1.0670  0.3218  0.3218  0.4569  0.2570  0.1524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.39964042
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734042.96773481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03676074
  PAW double counting   =     36090.52215296   -36173.79749145
  entropy T*S    EENTRO =        -0.00414900
  eigenvalues    EBANDS =     -4460.77041383
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10998959 eV

  energy without entropy =     -796.10584059  energy(sigma->0) =     -796.10791509


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




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


    POTLOK:  cpu time      1.6001: real time      1.6088
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    334.4882: real time    337.4121
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.4835: real time     10.5627
    MIXING:  cpu time      0.0636: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time    346.6488: real time    349.6612

 eigenvalue-minimisations  :  5768
 total energy-change (2. order) : 0.1469580E-02  (-0.1852743E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8040317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.803927      0.000000     -0.760838 electrons x Angstroem
 Tr[quadrupol]     -2658.153280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061431 eV
 added-field ion interaction         32.150722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77986E-02    rms(broyden)= 0.77983E-02
  rms(prec ) = 0.94475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  1.3423  1.3423  0.9873  0.6794  0.6794  0.3219  0.3219  0.1524  0.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.50957552
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.00851072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03490690
  PAW double counting   =     36090.29206894   -36173.56648426
  entropy T*S    EENTRO =        -0.00386255
  eigenvalues    EBANDS =     -4460.83745922
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10852001 eV

  energy without entropy =     -796.10465745  energy(sigma->0) =     -796.10658873


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




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


    POTLOK:  cpu time      1.5933: real time      1.6023
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time    297.2751: real time    299.8106
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     10.4427: real time     10.5055
    MIXING:  cpu time      0.0669: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time    309.3912: real time    311.9988

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.5392771E-04  (-0.1871333E-05)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8037382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804328      0.000000     -0.761217 electrons x Angstroem
 Tr[quadrupol]     -2658.158436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061492 eV
 added-field ion interaction         32.166735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53693E-02    rms(broyden)= 0.53692E-02
  rms(prec ) = 0.61606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  1.2672  1.2672  1.1955  0.7530  0.7530  0.3219  0.3219  0.1524  0.2571  0.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.52552676
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.01995957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03384309
  PAW double counting   =     36090.17341646   -36173.44734751
  entropy T*S    EENTRO =        -0.00411301
  eigenvalues    EBANDS =     -4460.84107767
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10846608 eV

  energy without entropy =     -796.10435307  energy(sigma->0) =     -796.10640957


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




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


    POTLOK:  cpu time      1.5888: real time      1.5978
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    247.0372: real time    249.1480
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     10.4726: real time     10.5454
    MIXING:  cpu time      0.0675: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time    259.1799: real time    261.3729

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.3654648E-05  (-0.1896751E-06)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8035122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804444      0.000000     -0.761327 electrons x Angstroem
 Tr[quadrupol]     -2658.162459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061510 eV
 added-field ion interaction         32.171398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47842E-02    rms(broyden)= 0.47842E-02
  rms(prec ) = 0.52856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  1.4165  1.2884  1.2884  1.0002  1.0002  0.1524  0.3219  0.3219  0.5987  0.5987
  0.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.53017265
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.05326734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03440176
  PAW double counting   =     36090.14196532   -36173.41581716
  entropy T*S    EENTRO =        -0.00420110
  eigenvalues    EBANDS =     -4460.81296194
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10846243 eV

  energy without entropy =     -796.10426133  energy(sigma->0) =     -796.10636188


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




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


    POTLOK:  cpu time      1.5907: real time      1.5995
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    223.8293: real time    225.7364
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.4581: real time     10.5268
    MIXING:  cpu time      0.0707: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time    235.9618: real time    237.9469

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3140463E-04  (-0.7225747E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8038517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804176      0.000000     -0.761073 electrons x Angstroem
 Tr[quadrupol]     -2658.166732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061469 eV
 added-field ion interaction         32.160681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65744E-02    rms(broyden)= 0.65744E-02
  rms(prec ) = 0.77831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  2.0857  2.0193  1.2705  1.2705  0.1524  0.3219  0.3219  0.8320  0.7173  0.7173
  0.5840  0.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.51949624
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.08886176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03448067
  PAW double counting   =     36090.09217907   -36173.36593601
  entropy T*S    EENTRO =        -0.00397827
  eigenvalues    EBANDS =     -4460.76711916
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10849383 eV

  energy without entropy =     -796.10451556  energy(sigma->0) =     -796.10650470


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




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


    POTLOK:  cpu time      1.6003: real time      1.6089
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    233.7058: real time    235.7067
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     10.4649: real time     10.5415
    MIXING:  cpu time      0.0714: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time    245.8562: real time    247.9431

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1778245E-04  (-0.7727884E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8039056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804134      0.000000     -0.761033 electrons x Angstroem
 Tr[quadrupol]     -2658.174418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061462 eV
 added-field ion interaction         32.158976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71173E-02    rms(broyden)= 0.71173E-02
  rms(prec ) = 0.84809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8722
  2.1441  2.1441  1.2994  1.2994  0.1524  0.3219  0.3219  0.7559  0.7559  0.7893
  0.2571  0.5664  0.5310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.51779728
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.13822680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03444992
  PAW double counting   =     36090.04297480   -36173.31661604
  entropy T*S    EENTRO =        -0.00392814
  eigenvalues    EBANDS =     -4460.71620801
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10851161 eV

  energy without entropy =     -796.10458347  energy(sigma->0) =     -796.10654754


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




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


    POTLOK:  cpu time      1.5888: real time      1.5975
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time    231.8248: real time    233.8144
       DOS:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time    233.4332: real time    235.4315

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.8298812E-06  (-0.2203592E-07)
 number of electron     400.0000007 magnetization 
 augmentation part       11.8039056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804187      0.000000     -0.761084 electrons x Angstroem
 Tr[quadrupol]     -2658.178789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061471 eV
 added-field ion interaction         32.161121 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.51993442
  Ewald energy   TEWEN  =    719106.87061807
  -Hartree energ DENC   =   -734043.16407788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.03448461
  PAW double counting   =     36090.03522507   -36173.30886512
  entropy T*S    EENTRO =        -0.00394732
  eigenvalues    EBANDS =     -4460.69250995
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10851078 eV

  energy without entropy =     -796.10456347  energy(sigma->0) =     -796.10653712


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




 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 -61.9712       2 -58.9448       3 -58.2586       4 -61.3617       5 -61.0060
       6 -56.5446       7 -56.8876       8 -58.9448       9 -58.6016      10 -60.3188
      11 -56.5446      12 -56.8876      13 -60.6625      14 -58.6016      15 -57.2303
      16 -57.5729      17 -58.2586      18 -61.0060      19 -60.6625      20 -57.5729
      21 -57.9157      22 -57.2303      23 -56.2017      24 -57.9157      25 -55.8591
      26 -55.5201      27 -60.3188      28 -59.6318      29 -59.2883      30 -59.9751
      31 -61.9712      32 -61.3617      33 -55.5201      34 -55.1573      35 -59.9751
      36 -55.1573      37 -59.6318      38 -59.2883      39 -55.8591      40 -56.2017
      41 -44.4205      42 -42.0165      43 -41.6735      44 -43.3897      45 -42.7028
      46 -42.3595      47 -42.0165      48 -43.3897      49 -43.0463      50 -42.3595
      51 -43.7331      52 -44.0768      53 -43.0463      54 -44.0768      55 -42.7028
      56 -40.9880      57 -39.9595      58 -39.2732      59 -39.6167      60 -39.9595
      61 -45.1422      62 -44.7648      63 -38.8143      64 -45.1422      65 -46.0718
      66 -40.3025      67 -40.3025      68 -40.6454      69 -38.8143      70 -46.0718
      71 -40.6454      72 -40.9880      73 -44.7648      74 -44.4205      75 -43.7331
      76 -41.3306      77 -41.3306      78 -41.6735      79 -39.2732      80 -39.6167
      81 -74.2501      82 -74.9479      83 -74.2501      84 -73.9065      85 -73.9065
      86 -74.5936      87 -74.5936      88 -74.9479      89 -73.5628      90 -71.8462
      91 -73.2194      92 -68.7596      93 -68.7596      94 -69.1104      95 -69.1104
      96 -69.4465      97 -69.4465      98 -69.7893      99 -69.7893     100 -70.1322
     101 -70.1322     102 -70.4752     103 -70.4752     104 -70.8179     105 -70.8179
     106 -71.1605     107 -71.1605     108 -71.5033     109 -71.5033     110 -71.8462
     111 -75.4593     112 -72.1892     113 -72.1892     114 -72.5325     115 -72.5325
     116 -72.8760     117 -72.8760     118 -73.2194     119 -73.5628     120 -75.4593
 
 
 
 E-fermi :  -3.3123     XC(G=0):  -4.5074     alpha+bet : -3.0355

 Fermi energy:        -3.3123242024

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7068      2.00000
      2     -24.5699      2.00000
      3     -24.1622      2.00000
      4     -24.0283      2.00000
      5     -23.8043      2.00000
      6     -23.6729      2.00000
      7     -23.4605      2.00000
      8     -23.3294      2.00000
      9     -23.1168      2.00000
     10     -22.9857      2.00000
     11     -22.7731      2.00000
     12     -22.6420      2.00000
     13     -22.4297      2.00000
     14     -22.2986      2.00000
     15     -22.0863      2.00000
     16     -21.9552      2.00000
     17     -21.7428      2.00000
     18     -21.6117      2.00000
     19     -21.3996      2.00000
     20     -21.2685      2.00000
     21     -21.0566      2.00000
     22     -20.9255      2.00000
     23     -20.7137      2.00000
     24     -20.5826      2.00000
     25     -20.3709      2.00000
     26     -20.2398      2.00000
     27     -20.0283      2.00000
     28     -19.8972      2.00000
     29     -19.6855      2.00000
     30     -19.5544      2.00000
     31     -19.3426      2.00000
     32     -19.2114      2.00000
     33     -18.9997      2.00000
     34     -18.8686      2.00000
     35     -18.6570      2.00000
     36     -18.5258      2.00000
     37     -18.3150      2.00000
     38     -18.1856      2.00000
     39     -17.9224      2.00000
     40     -17.8131      2.00000
     41     -16.3419      2.00000
     42     -16.3258      2.00000
     43     -15.7055      2.00000
     44     -15.6796      2.00000
     45     -15.3129      2.00000
     46     -15.2840      2.00000
     47     -14.9621      2.00000
     48     -14.9321      2.00000
     49     -14.6179      2.00000
     50     -14.5877      2.00000
     51     -14.2742      2.00000
     52     -14.2440      2.00000
     53     -13.9307      2.00000
     54     -13.9005      2.00000
     55     -13.5873      2.00000
     56     -13.5571      2.00000
     57     -13.2438      2.00000
     58     -13.2137      2.00000
     59     -12.9006      2.00000
     60     -12.8704      2.00000
     61     -12.5575      2.00000
     62     -12.5274      2.00000
     63     -12.2146      2.00000
     64     -12.1844      2.00000
     65     -11.8717      2.00000
     66     -11.8416      2.00000
     67     -11.5291      2.00000
     68     -11.4990      2.00000
     69     -11.2982      2.00000
     70     -11.1864      2.00000
     71     -11.1562      2.00000
     72     -11.0937      2.00000
     73     -11.0085      2.00000
     74     -10.8435      2.00000
     75     -10.8133      2.00000
     76     -10.7829      2.00000
     77     -10.7116      2.00000
     78     -10.5541      2.00000
     79     -10.5005      2.00000
     80     -10.4704      2.00000
     81     -10.4185      2.00000
     82     -10.4079      2.00000
     83     -10.3270      2.00000
     84     -10.3078      2.00000
     85     -10.1806      2.00000
     86     -10.1689      2.00000
     87     -10.1568      2.00000
     88     -10.1262      2.00000
     89     -10.0281      2.00000
     90      -9.9749      2.00000
     91      -9.8368      2.00000
     92      -9.7986      2.00000
     93      -9.7966      2.00000
     94      -9.7768      2.00000
     95      -9.7610      2.00000
     96      -9.7375      2.00000
     97      -9.6771      2.00000
     98      -9.6309      2.00000
     99      -9.4875      2.00000
    100      -9.4496      2.00000
    101      -9.4086      2.00000
    102      -9.3674      2.00000
    103      -9.3328      2.00000
    104      -9.3071      2.00000
    105      -9.2873      2.00000
    106      -9.2447      2.00000
    107      -9.1436      2.00000
    108      -9.1055      2.00000
    109      -9.0633      2.00000
    110      -9.0216      2.00000
    111      -8.9892      2.00000
    112      -8.9438      2.00000
    113      -8.8001      2.00000
    114      -8.7618      2.00000
    115      -8.7195      2.00000
    116      -8.6778      2.00000
    117      -8.6457      2.00000
    118      -8.6004      2.00000
    119      -8.4566      2.00000
    120      -8.4184      2.00000
    121      -8.3759      2.00000
    122      -8.3342      2.00000
    123      -8.3023      2.00000
    124      -8.2570      2.00000
    125      -8.1133      2.00000
    126      -8.0750      2.00000
    127      -8.0325      2.00000
    128      -7.9908      2.00000
    129      -7.9589      2.00000
    130      -7.9138      2.00000
    131      -7.7700      2.00000
    132      -7.7315      2.00000
    133      -7.6891      2.00000
    134      -7.6473      2.00000
    135      -7.6156      2.00000
    136      -7.5707      2.00000
    137      -7.4270      2.00000
    138      -7.3883      2.00000
    139      -7.3457      2.00000
    140      -7.3039      2.00000
    141      -7.2726      2.00000
    142      -7.2278      2.00000
    143      -7.0841      2.00000
    144      -7.0453      2.00000
    145      -7.0025      2.00000
    146      -6.9606      2.00000
    147      -6.9297      2.00000
    148      -6.8850      2.00000
    149      -6.7413      2.00000
    150      -6.7024      2.00000
    151      -6.6595      2.00000
    152      -6.6177      2.00000
    153      -6.5869      2.00000
    154      -6.5423      2.00000
    155      -6.3985      2.00000
    156      -6.3596      2.00000
    157      -6.3166      2.00000
    158      -6.2747      2.00000
    159      -6.2442      2.00000
    160      -6.1995      2.00000
    161      -6.0557      2.00000
    162      -6.0169      2.00000
    163      -5.9738      2.00000
    164      -5.9319      2.00000
    165      -5.9015      2.00000
    166      -5.8562      2.00000
    167      -5.7128      2.00000
    168      -5.6740      2.00000
    169      -5.6311      2.00000
    170      -5.5893      2.00000
    171      -5.5585      2.00000
    172      -5.5086      2.00000
    173      -5.3683      2.00000
    174      -5.3300      2.00000
    175      -5.2880      2.00000
    176      -5.2466      2.00000
    177      -5.2155      2.00000
    178      -5.1390      2.00000
    179      -5.0117      2.00000
    180      -4.9831      2.00000
    181      -4.9419      2.00000
    182      -4.9036      2.00000
    183      -4.8688      2.00000
    184      -4.7093      2.00000
    185      -4.6247      2.00000
    186      -4.6205      2.00000
    187      -4.5607      2.00000
    188      -4.5577      2.00000
    189      -4.4865      2.00000
    190      -4.2796      2.00000
    191      -4.2674      2.00000
    192      -4.2172      2.00000
    193      -3.9951      2.00000
    194      -3.9280      2.00000
    195      -3.9027      2.00000
    196      -3.8587      2.00000
    197      -3.7854      2.00000
    198      -3.4830      2.00000
    199      -3.4411      2.00000
    200      -3.3745      1.99999
    201      -3.3293      1.76864
    202      -3.1662      0.00000
    203      -2.8464      0.00000
    204      -2.7776      0.00000
    205      -2.4026      0.00000
    206      -2.3642      0.00000
    207      -2.2750      0.00000
    208      -2.2476      0.00000
    209      -1.9954      0.00000
    210      -1.8848      0.00000
    211      -1.7580      0.00000
    212      -1.6936      0.00000
    213      -1.6660      0.00000
    214      -1.6380      0.00000
    215      -1.5408      0.00000
    216      -1.4939      0.00000
    217      -1.2892      0.00000
    218      -1.2233      0.00000
    219      -1.1970      0.00000
    220      -1.1625      0.00000
    221      -1.0168      0.00000
    222      -0.9453      0.00000
    223      -0.8533      0.00000
    224      -0.8346      0.00000
    225      -0.7769      0.00000
    226      -0.7512      0.00000
    227      -0.6019      0.00000
    228      -0.5099      0.00000
    229      -0.4543      0.00000
    230      -0.3866      0.00000
    231      -0.3501      0.00000
    232      -0.2584      0.00000
    233      -0.1666      0.00000
    234      -0.1077      0.00000
    235      -0.0389      0.00000
    236       0.0849      0.00000
    237       0.1770      0.00000
    238       0.2361      0.00000
    239       0.3051      0.00000
    240       0.3118      0.00000
    241       0.4281      0.00000
    242       0.5165      0.00000
    243       0.5202      0.00000
    244       0.5794      0.00000
    245       0.6486      0.00000
    246       0.7712      0.00000
    247       0.8632      0.00000
    248       0.9226      0.00000
    249       0.9919      0.00000
    250       0.9932      0.00000
    251       1.1141      0.00000
    252       1.1668      0.00000
    253       1.2061      0.00000
    254       1.2657      0.00000
    255       1.3351      0.00000
    256       1.4008      0.00000
    257       1.4569      0.00000
    258       1.5000      0.00000
    259       1.5489      0.00000
    260       1.6087      0.00000
    261       1.6782      0.00000
    262       1.7997      0.00000
    263       1.9458      0.00000
    264       2.1071      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6937      2.00000
      2     -24.5829      2.00000
      3     -24.1494      2.00000
      4     -24.0411      2.00000
      5     -23.7919      2.00000
      6     -23.6856      2.00000
      7     -23.4481      2.00000
      8     -23.3421      2.00000
      9     -23.1045      2.00000
     10     -22.9984      2.00000
     11     -22.7607      2.00000
     12     -22.6547      2.00000
     13     -22.4174      2.00000
     14     -22.3113      2.00000
     15     -22.0739      2.00000
     16     -21.9679      2.00000
     17     -21.7304      2.00000
     18     -21.6244      2.00000
     19     -21.3872      2.00000
     20     -21.2811      2.00000
     21     -21.0442      2.00000
     22     -20.9382      2.00000
     23     -20.7013      2.00000
     24     -20.5953      2.00000
     25     -20.3585      2.00000
     26     -20.2524      2.00000
     27     -20.0159      2.00000
     28     -19.9099      2.00000
     29     -19.6732      2.00000
     30     -19.5671      2.00000
     31     -19.3302      2.00000
     32     -19.2241      2.00000
     33     -18.9873      2.00000
     34     -18.8812      2.00000
     35     -18.6446      2.00000
     36     -18.5385      2.00000
     37     -18.3028      2.00000
     38     -18.1981      2.00000
     39     -17.9123      2.00000
     40     -17.8239      2.00000
     41     -16.3430      2.00000
     42     -16.3295      2.00000
     43     -15.7042      2.00000
     44     -15.6840      2.00000
     45     -15.3105      2.00000
     46     -15.2872      2.00000
     47     -14.9592      2.00000
     48     -14.9347      2.00000
     49     -14.6149      2.00000
     50     -14.5902      2.00000
     51     -14.2712      2.00000
     52     -14.2465      2.00000
     53     -13.9277      2.00000
     54     -13.9030      2.00000
     55     -13.5843      2.00000
     56     -13.5596      2.00000
     57     -13.2408      2.00000
     58     -13.2162      2.00000
     59     -12.8976      2.00000
     60     -12.8729      2.00000
     61     -12.5545      2.00000
     62     -12.5299      2.00000
     63     -12.2116      2.00000
     64     -12.1869      2.00000
     65     -11.8687      2.00000
     66     -11.8441      2.00000
     67     -11.5261      2.00000
     68     -11.5014      2.00000
     69     -11.3029      2.00000
     70     -11.1834      2.00000
     71     -11.1587      2.00000
     72     -11.1366      2.00000
     73     -10.9488      2.00000
     74     -10.8405      2.00000
     75     -10.8158      2.00000
     76     -10.7630      2.00000
     77     -10.6860      2.00000
     78     -10.5907      2.00000
     79     -10.4976      2.00000
     80     -10.4729      2.00000
     81     -10.4271      2.00000
     82     -10.3832      2.00000
     83     -10.3604      2.00000
     84     -10.3100      2.00000
     85     -10.1809      2.00000
     86     -10.1550      2.00000
     87     -10.1536      2.00000
     88     -10.1286      2.00000
     89      -9.9716      2.00000
     90      -9.9507      2.00000
     91      -9.8619      2.00000
     92      -9.8110      2.00000
     93      -9.8106      2.00000
     94      -9.7918      2.00000
     95      -9.7778      2.00000
     96      -9.7622      2.00000
     97      -9.6212      2.00000
     98      -9.6052      2.00000
     99      -9.5020      2.00000
    100      -9.4510      2.00000
    101      -9.4384      2.00000
    102      -9.4299      2.00000
    103      -9.2982      2.00000
    104      -9.2770      2.00000
    105      -9.2615      2.00000
    106      -9.2463      2.00000
    107      -9.1575      2.00000
    108      -9.1058      2.00000
    109      -9.0922      2.00000
    110      -9.0859      2.00000
    111      -8.9333      2.00000
    112      -8.9179      2.00000
    113      -8.8139      2.00000
    114      -8.7621      2.00000
    115      -8.7484      2.00000
    116      -8.7422      2.00000
    117      -8.5899      2.00000
    118      -8.5745      2.00000
    119      -8.4704      2.00000
    120      -8.4184      2.00000
    121      -8.4047      2.00000
    122      -8.3988      2.00000
    123      -8.2464      2.00000
    124      -8.2312      2.00000
    125      -8.1271      2.00000
    126      -8.0751      2.00000
    127      -8.0613      2.00000
    128      -8.0554      2.00000
    129      -7.9030      2.00000
    130      -7.8880      2.00000
    131      -7.7838      2.00000
    132      -7.7317      2.00000
    133      -7.7179      2.00000
    134      -7.7119      2.00000
    135      -7.5598      2.00000
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    138      -7.3884      2.00000
    139      -7.3744      2.00000
    140      -7.3687      2.00000
    141      -7.2168      2.00000
    142      -7.2020      2.00000
    143      -7.0977      2.00000
    144      -7.0452      2.00000
    145      -7.0312      2.00000
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    147      -6.8738      2.00000
    148      -6.8592      2.00000
    149      -6.7548      2.00000
    150      -6.7023      2.00000
    151      -6.6882      2.00000
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    153      -6.5311      2.00000
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    157      -6.3453      2.00000
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    159      -6.1884      2.00000
    160      -6.1736      2.00000
    161      -6.0692      2.00000
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    167      -5.7263      2.00000
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    180      -4.9778      2.00000
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    189      -4.4331      2.00000
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    193      -3.9669      2.00000
    194      -3.9591      2.00000
    195      -3.9265      2.00000
    196      -3.8533      2.00000
    197      -3.7801      2.00000
    198      -3.4420      2.00000
    199      -3.3965      2.00000
    200      -3.3904      2.00000
    201      -3.3476      1.98734
    202      -3.0708      0.00000
    203      -2.7690      0.00000
    204      -2.6017      0.00000
    205      -2.4155      0.00000
    206      -2.2076      0.00000
    207      -2.1890      0.00000
    208      -2.1614      0.00000
    209      -1.8844      0.00000
    210      -1.7905      0.00000
    211      -1.6926      0.00000
    212      -1.6322      0.00000
    213      -1.5890      0.00000
    214      -1.5360      0.00000
    215      -1.4447      0.00000
    216      -1.3423      0.00000
    217      -1.2039      0.00000
    218      -1.1986      0.00000
    219      -1.1913      0.00000
    220      -1.1009      0.00000
    221      -1.0299      0.00000
    222      -0.8783      0.00000
    223      -0.8475      0.00000
    224      -0.8039      0.00000
    225      -0.7917      0.00000
    226      -0.7572      0.00000
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    232      -0.1605      0.00000
    233      -0.1006      0.00000
    234      -0.0989      0.00000
    235      -0.0704      0.00000
    236       0.1828      0.00000
    237       0.2430      0.00000
    238       0.2449      0.00000
    239       0.2731      0.00000
    240       0.3056      0.00000
    241       0.5086      0.00000
    242       0.5261      0.00000
    243       0.5863      0.00000
    244       0.5884      0.00000
    245       0.6164      0.00000
    246       0.6702      0.00000
    247       0.8692      0.00000
    248       0.9294      0.00000
    249       0.9317      0.00000
    250       0.9593      0.00000
    251       1.0151      0.00000
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    253       1.2121      0.00000
    254       1.2192      0.00000
    255       1.2725      0.00000
    256       1.2749      0.00000
    257       1.3023      0.00000
    258       1.3618      0.00000
    259       1.3788      0.00000
    260       1.5549      0.00000
    261       1.6155      0.00000
    262       1.6180      0.00000
    263       1.6451      0.00000
    264       1.6602      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6593      2.00000
      2     -24.6170      2.00000
      3     -24.1160      2.00000
      4     -24.0746      2.00000
      5     -23.7593      2.00000
      6     -23.7187      2.00000
      7     -23.4156      2.00000
      8     -23.3751      2.00000
      9     -23.0719      2.00000
     10     -23.0314      2.00000
     11     -22.7282      2.00000
     12     -22.6877      2.00000
     13     -22.3848      2.00000
     14     -22.3443      2.00000
     15     -22.0414      2.00000
     16     -22.0009      2.00000
     17     -21.6979      2.00000
     18     -21.6574      2.00000
     19     -21.3546      2.00000
     20     -21.3141      2.00000
     21     -21.0117      2.00000
     22     -20.9712      2.00000
     23     -20.6688      2.00000
     24     -20.6283      2.00000
     25     -20.3259      2.00000
     26     -20.2854      2.00000
     27     -19.9834      2.00000
     28     -19.9429      2.00000
     29     -19.6406      2.00000
     30     -19.6001      2.00000
     31     -19.2976      2.00000
     32     -19.2571      2.00000
     33     -18.9547      2.00000
     34     -18.9142      2.00000
     35     -18.6120      2.00000
     36     -18.5715      2.00000
     37     -18.2708      2.00000
     38     -18.2308      2.00000
     39     -17.8856      2.00000
     40     -17.8518      2.00000
     41     -16.3428      2.00000
     42     -16.3374      2.00000
     43     -15.7004      2.00000
     44     -15.6931      2.00000
     45     -15.3040      2.00000
     46     -15.2951      2.00000
     47     -14.9515      2.00000
     48     -14.9420      2.00000
     49     -14.6070      2.00000
     50     -14.5973      2.00000
     51     -14.2632      2.00000
     52     -14.2536      2.00000
     53     -13.9198      2.00000
     54     -13.9102      2.00000
     55     -13.5764      2.00000
     56     -13.5667      2.00000
     57     -13.2329      2.00000
     58     -13.2233      2.00000
     59     -12.8896      2.00000
     60     -12.8800      2.00000
     61     -12.5466      2.00000
     62     -12.5370      2.00000
     63     -12.2037      2.00000
     64     -12.1940      2.00000
     65     -11.8608      2.00000
     66     -11.8512      2.00000
     67     -11.5182      2.00000
     68     -11.5086      2.00000
     69     -11.2908      2.00000
     70     -11.2265      2.00000
     71     -11.1754      2.00000
     72     -11.1658      2.00000
     73     -10.8325      2.00000
     74     -10.8229      2.00000
     75     -10.7862      2.00000
     76     -10.7099      2.00000
     77     -10.6548      2.00000
     78     -10.6132      2.00000
     79     -10.5710      2.00000
     80     -10.5025      2.00000
     81     -10.4896      2.00000
     82     -10.4800      2.00000
     83     -10.2684      2.00000
     84     -10.2196      2.00000
     85     -10.2021      2.00000
     86     -10.1453      2.00000
     87     -10.1355      2.00000
     88     -10.0752      2.00000
     89      -9.9929      2.00000
     90      -9.9602      2.00000
     91      -9.9017      2.00000
     92      -9.8540      2.00000
     93      -9.8180      2.00000
     94      -9.7799      2.00000
     95      -9.7681      2.00000
     96      -9.7031      2.00000
     97      -9.6151      2.00000
     98      -9.5873      2.00000
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    100      -9.5074      2.00000
    101      -9.4690      2.00000
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    105      -9.2559      2.00000
    106      -9.2408      2.00000
    107      -9.2108      2.00000
    108      -9.1637      2.00000
    109      -9.1249      2.00000
    110      -9.0129      2.00000
    111      -8.9238      2.00000
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    113      -8.8673      2.00000
    114      -8.8202      2.00000
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    231      -0.2733      0.00000
    232      -0.1809      0.00000
    233      -0.1421      0.00000
    234      -0.1113      0.00000
    235       0.0450      0.00000
    236       0.0561      0.00000
    237       0.0703      0.00000
    238       0.1625      0.00000
    239       0.2014      0.00000
    240       0.2634      0.00000
    241       0.3885      0.00000
    242       0.4137      0.00000
    243       0.5059      0.00000
    244       0.5447      0.00000
    245       0.6189      0.00000
    246       0.7318      0.00000
    247       0.7570      0.00000
    248       0.7701      0.00000
    249       0.8492      0.00000
    250       0.8771      0.00000
    251       0.8879      0.00000
    252       0.9625      0.00000
    253       1.0747      0.00000
    254       1.1003      0.00000
    255       1.1922      0.00000
    256       1.2310      0.00000
    257       1.2724      0.00000
    258       1.4177      0.00000
    259       1.4205      0.00000
    260       1.4434      0.00000
    261       1.4978      0.00000
    262       1.5278      0.00000
    263       1.5351      0.00000
    264       1.5740      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.6916      2.00000
      2     -24.5807      2.00000
      3     -24.1476      2.00000
      4     -24.0392      2.00000
      5     -23.7903      2.00000
      6     -23.6839      2.00000
      7     -23.4465      2.00000
      8     -23.3404      2.00000
      9     -23.1028      2.00000
     10     -22.9967      2.00000
     11     -22.7591      2.00000
     12     -22.6530      2.00000
     13     -22.4158      2.00000
     14     -22.3096      2.00000
     15     -22.0723      2.00000
     16     -21.9662      2.00000
     17     -21.7288      2.00000
     18     -21.6227      2.00000
     19     -21.3856      2.00000
     20     -21.2794      2.00000
     21     -21.0426      2.00000
     22     -20.9365      2.00000
     23     -20.6997      2.00000
     24     -20.5936      2.00000
     25     -20.3569      2.00000
     26     -20.2508      2.00000
     27     -20.0143      2.00000
     28     -19.9082      2.00000
     29     -19.6716      2.00000
     30     -19.5654      2.00000
     31     -19.3286      2.00000
     32     -19.2224      2.00000
     33     -18.9857      2.00000
     34     -18.8795      2.00000
     35     -18.6430      2.00000
     36     -18.5368      2.00000
     37     -18.3013      2.00000
     38     -18.1966      2.00000
     39     -17.9117      2.00000
     40     -17.8232      2.00000
     41     -16.3337      2.00000
     42     -16.3211      2.00000
     43     -15.6993      2.00000
     44     -15.6774      2.00000
     45     -15.3077      2.00000
     46     -15.2836      2.00000
     47     -14.9572      2.00000
     48     -14.9323      2.00000
     49     -14.6130      2.00000
     50     -14.5879      2.00000
     51     -14.2693      2.00000
     52     -14.2442      2.00000
     53     -13.9258      2.00000
     54     -13.9007      2.00000
     55     -13.5824      2.00000
     56     -13.5573      2.00000
     57     -13.2390      2.00000
     58     -13.2139      2.00000
     59     -12.8957      2.00000
     60     -12.8706      2.00000
     61     -12.5527      2.00000
     62     -12.5276      2.00000
     63     -12.2097      2.00000
     64     -12.1846      2.00000
     65     -11.8669      2.00000
     66     -11.8418      2.00000
     67     -11.5242      2.00000
     68     -11.4992      2.00000
     69     -11.3501      2.00000
     70     -11.1815      2.00000
     71     -11.1565      2.00000
     72     -11.1476      2.00000
     73     -10.9298      2.00000
     74     -10.8386      2.00000
     75     -10.8171      2.00000
     76     -10.8135      2.00000
     77     -10.7020      2.00000
     78     -10.6087      2.00000
     79     -10.4957      2.00000
     80     -10.4890      2.00000
     81     -10.4706      2.00000
     82     -10.3768      2.00000
     83     -10.3727      2.00000
     84     -10.3124      2.00000
     85     -10.1933      2.00000
     86     -10.1852      2.00000
     87     -10.1520      2.00000
     88     -10.1266      2.00000
     89     -10.0100      2.00000
     90      -9.9143      2.00000
     91      -9.8844      2.00000
     92      -9.8705      2.00000
     93      -9.8135      2.00000
     94      -9.7924      2.00000
     95      -9.7710      2.00000
     96      -9.7631      2.00000
     97      -9.6628      2.00000
     98      -9.5595      2.00000
     99      -9.5300      2.00000
    100      -9.4915      2.00000
    101      -9.4673      2.00000
    102      -9.4065      2.00000
    103      -9.3188      2.00000
    104      -9.3023      2.00000
    105      -9.2513      2.00000
    106      -9.2149      2.00000
    107      -9.1853      2.00000
    108      -9.1442      2.00000
    109      -9.1236      2.00000
    110      -9.0611      2.00000
    111      -8.9752      2.00000
    112      -8.8712      2.00000
    113      -8.8417      2.00000
    114      -8.8004      2.00000
    115      -8.7800      2.00000
    116      -8.7173      2.00000
    117      -8.6318      2.00000
    118      -8.5277      2.00000
    119      -8.4983      2.00000
    120      -8.4567      2.00000
    121      -8.4365      2.00000
    122      -8.3737      2.00000
    123      -8.2884      2.00000
    124      -8.1844      2.00000
    125      -8.1549      2.00000
    126      -8.1132      2.00000
    127      -8.0931      2.00000
    128      -8.0303      2.00000
    129      -7.9450      2.00000
    130      -7.8411      2.00000
    131      -7.8117      2.00000
    132      -7.7698      2.00000
    133      -7.7498      2.00000
    134      -7.6870      2.00000
    135      -7.6019      2.00000
    136      -7.4979      2.00000
    137      -7.4686      2.00000
    138      -7.4264      2.00000
    139      -7.4066      2.00000
    140      -7.3436      2.00000
    141      -7.2589      2.00000
    142      -7.1549      2.00000
    143      -7.1256      2.00000
    144      -7.0831      2.00000
    145      -7.0636      2.00000
    146      -7.0004      2.00000
    147      -6.9160      2.00000
    148      -6.8120      2.00000
    149      -6.7828      2.00000
    150      -6.7401      2.00000
    151      -6.7208      2.00000
    152      -6.6575      2.00000
    153      -6.5732      2.00000
    154      -6.4692      2.00000
    155      -6.4400      2.00000
    156      -6.3972      2.00000
    157      -6.3780      2.00000
    158      -6.3146      2.00000
    159      -6.2305      2.00000
    160      -6.1263      2.00000
    161      -6.0972      2.00000
    162      -6.0544      2.00000
    163      -6.0353      2.00000
    164      -5.9718      2.00000
    165      -5.8875      2.00000
    166      -5.7829      2.00000
    167      -5.7543      2.00000
    168      -5.7117      2.00000
    169      -5.6922      2.00000
    170      -5.6290      2.00000
    171      -5.5425      2.00000
    172      -5.4352      2.00000
    173      -5.4096      2.00000
    174      -5.3690      2.00000
    175      -5.3471      2.00000
    176      -5.2853      2.00000
    177      -5.1905      2.00000
    178      -5.0716      2.00000
    179      -5.0525      2.00000
    180      -5.0260      2.00000
    181      -4.9935      2.00000
    182      -4.9361      2.00000
    183      -4.8283      2.00000
    184      -4.6900      2.00000
    185      -4.6834      2.00000
    186      -4.6578      2.00000
    187      -4.5842      2.00000
    188      -4.5544      2.00000
    189      -4.4327      2.00000
    190      -4.3394      2.00000
    191      -4.2906      2.00000
    192      -4.2742      2.00000
    193      -3.9780      2.00000
    194      -3.9549      2.00000
    195      -3.9470      2.00000
    196      -3.8359      2.00000
    197      -3.7662      2.00000
    198      -3.4455      2.00000
    199      -3.4394      2.00000
    200      -3.3549      1.99739
    201      -3.3435      1.97259
    202      -3.0398      0.00000
    203      -2.8741      0.00000
    204      -2.5950      0.00000
    205      -2.5638      0.00000
    206      -2.2627      0.00000
    207      -2.1583      0.00000
    208      -2.1366      0.00000
    209      -1.9506      0.00000
    210      -1.8435      0.00000
    211      -1.7790      0.00000
    212      -1.6096      0.00000
    213      -1.5704      0.00000
    214      -1.4922      0.00000
    215      -1.4265      0.00000
    216      -1.3437      0.00000
    217      -1.2648      0.00000
    218      -1.2310      0.00000
    219      -1.1230      0.00000
    220      -1.0820      0.00000
    221      -0.9355      0.00000
    222      -0.9196      0.00000
    223      -0.7928      0.00000
    224      -0.7541      0.00000
    225      -0.7382      0.00000
    226      -0.7380      0.00000
    227      -0.5760      0.00000
    228      -0.5703      0.00000
    229      -0.3948      0.00000
    230      -0.3858      0.00000
    231      -0.2326      0.00000
    232      -0.2223      0.00000
    233      -0.0893      0.00000
    234      -0.0514      0.00000
    235      -0.0411      0.00000
    236       0.1108      0.00000
    237       0.1220      0.00000
    238       0.2920      0.00000
    239       0.3024      0.00000
    240       0.4467      0.00000
    241       0.4540      0.00000
    242       0.4655      0.00000
    243       0.6353      0.00000
    244       0.6458      0.00000
    245       0.7046      0.00000
    246       0.7970      0.00000
    247       0.8087      0.00000
    248       0.9783      0.00000
    249       0.9890      0.00000
    250       1.0711      0.00000
    251       1.1400      0.00000
    252       1.1519      0.00000
    253       1.1576      0.00000
    254       1.3213      0.00000
    255       1.3321      0.00000
    256       1.4608      0.00000
    257       1.4828      0.00000
    258       1.4950      0.00000
    259       1.6405      0.00000
    260       1.6641      0.00000
    261       1.6752      0.00000
    262       1.8255      0.00000
    263       1.8379      0.00000
    264       2.0175      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.6808      2.00000
      2     -24.5911      2.00000
      3     -24.1371      2.00000
      4     -24.0494      2.00000
      5     -23.7801      2.00000
      6     -23.6941      2.00000
      7     -23.4364      2.00000
      8     -23.3505      2.00000
      9     -23.0927      2.00000
     10     -23.0069      2.00000
     11     -22.7490      2.00000
     12     -22.6631      2.00000
     13     -22.4056      2.00000
     14     -22.3198      2.00000
     15     -22.0622      2.00000
     16     -21.9763      2.00000
     17     -21.7187      2.00000
     18     -21.6328      2.00000
     19     -21.3755      2.00000
     20     -21.2896      2.00000
     21     -21.0325      2.00000
     22     -20.9466      2.00000
     23     -20.6896      2.00000
     24     -20.6037      2.00000
     25     -20.3468      2.00000
     26     -20.2609      2.00000
     27     -20.0042      2.00000
     28     -19.9183      2.00000
     29     -19.6614      2.00000
     30     -19.5756      2.00000
     31     -19.3184      2.00000
     32     -19.2326      2.00000
     33     -18.9756      2.00000
     34     -18.8897      2.00000
     35     -18.6329      2.00000
     36     -18.5470      2.00000
     37     -18.2914      2.00000
     38     -18.2066      2.00000
     39     -17.9035      2.00000
     40     -17.8320      2.00000
     41     -16.3376      2.00000
     42     -16.3270      2.00000
     43     -15.7001      2.00000
     44     -15.6833      2.00000
     45     -15.3066      2.00000
     46     -15.2871      2.00000
     47     -14.9552      2.00000
     48     -14.9349      2.00000
     49     -14.6109      2.00000
     50     -14.5904      2.00000
     51     -14.2672      2.00000
     52     -14.2467      2.00000
     53     -13.9237      2.00000
     54     -13.9032      2.00000
     55     -13.5803      2.00000
     56     -13.5598      2.00000
     57     -13.2369      2.00000
     58     -13.2164      2.00000
     59     -12.8936      2.00000
     60     -12.8731      2.00000
     61     -12.5506      2.00000
     62     -12.5301      2.00000
     63     -12.2076      2.00000
     64     -12.1871      2.00000
     65     -11.8648      2.00000
     66     -11.8443      2.00000
     67     -11.5221      2.00000
     68     -11.5016      2.00000
     69     -11.3132      2.00000
     70     -11.1794      2.00000
     71     -11.1772      2.00000
     72     -11.1589      2.00000
     73     -11.0052      2.00000
     74     -10.8365      2.00000
     75     -10.8160      2.00000
     76     -10.7553      2.00000
     77     -10.6771      2.00000
     78     -10.6132      2.00000
     79     -10.5587      2.00000
     80     -10.4936      2.00000
     81     -10.4731      2.00000
     82     -10.4113      2.00000
     83     -10.3222      2.00000
     84     -10.2967      2.00000
     85     -10.2100      2.00000
     86     -10.1496      2.00000
     87     -10.1288      2.00000
     88     -10.0909      2.00000
     89     -10.0351      2.00000
     90     -10.0175      2.00000
     91      -9.9100      2.00000
     92      -9.8567      2.00000
     93      -9.7876      2.00000
     94      -9.7631      2.00000
     95      -9.7310      2.00000
     96      -9.7260      2.00000
     97      -9.6643      2.00000
     98      -9.6515      2.00000
     99      -9.5574      2.00000
    100      -9.5090      2.00000
    101      -9.3805      2.00000
    102      -9.3628      2.00000
    103      -9.3197      2.00000
    104      -9.3019      2.00000
    105      -9.2925      2.00000
    106      -9.2498      2.00000
    107      -9.2130      2.00000
    108      -9.1649      2.00000
    109      -9.0367      2.00000
    110      -9.0175      2.00000
    111      -8.9761      2.00000
    112      -8.9578      2.00000
    113      -8.8694      2.00000
    114      -8.8214      2.00000
    115      -8.6930      2.00000
    116      -8.6737      2.00000
    117      -8.6326      2.00000
    118      -8.6141      2.00000
    119      -8.5259      2.00000
    120      -8.4779      2.00000
    121      -8.3496      2.00000
    122      -8.3301      2.00000
    123      -8.2892      2.00000
    124      -8.2707      2.00000
    125      -8.1826      2.00000
    126      -8.1346      2.00000
    127      -8.0062      2.00000
    128      -7.9867      2.00000
    129      -7.9459      2.00000
    130      -7.9273      2.00000
    131      -7.8393      2.00000
    132      -7.7914      2.00000
    133      -7.6628      2.00000
    134      -7.6433      2.00000
    135      -7.6028      2.00000
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    139      -7.3197      2.00000
    140      -7.2998      2.00000
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    145      -6.9767      2.00000
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    150      -6.7626      2.00000
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    157      -6.2910      2.00000
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    160      -6.2119      2.00000
    161      -6.1246      2.00000
    162      -6.0770      2.00000
    163      -5.9484      2.00000
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    165      -5.8883      2.00000
    166      -5.8692      2.00000
    167      -5.7814      2.00000
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    170      -5.5852      2.00000
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    180      -5.0250      2.00000
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    183      -4.8358      2.00000
    184      -4.8250      2.00000
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    186      -4.6063      2.00000
    187      -4.5514      2.00000
    188      -4.5438      2.00000
    189      -4.4782      2.00000
    190      -4.4144      2.00000
    191      -4.2160      2.00000
    192      -4.2058      2.00000
    193      -4.1264      2.00000
    194      -3.9743      2.00000
    195      -3.8808      2.00000
    196      -3.7819      2.00000
    197      -3.7512      2.00000
    198      -3.5052      2.00000
    199      -3.4395      2.00000
    200      -3.3241      1.59522
    201      -3.2873      0.07739
    202      -2.9684      0.00000
    203      -2.8370      0.00000
    204      -2.6354      0.00000
    205      -2.4543      0.00000
    206      -2.1988      0.00000
    207      -2.0987      0.00000
    208      -2.0759      0.00000
    209      -1.8788      0.00000
    210      -1.8530      0.00000
    211      -1.7153      0.00000
    212      -1.6012      0.00000
    213      -1.5423      0.00000
    214      -1.3667      0.00000
    215      -1.3307      0.00000
    216      -1.3197      0.00000
    217      -1.2023      0.00000
    218      -1.1939      0.00000
    219      -1.0761      0.00000
    220      -1.0194      0.00000
    221      -0.9412      0.00000
    222      -0.8978      0.00000
    223      -0.8490      0.00000
    224      -0.8269      0.00000
    225      -0.6758      0.00000
    226      -0.6131      0.00000
    227      -0.5484      0.00000
    228      -0.5054      0.00000
    229      -0.4783      0.00000
    230      -0.3323      0.00000
    231      -0.2009      0.00000
    232      -0.1619      0.00000
    233      -0.1321      0.00000
    234      -0.0015      0.00000
    235       0.0112      0.00000
    236       0.1432      0.00000
    237       0.1815      0.00000
    238       0.2119      0.00000
    239       0.3545      0.00000
    240       0.4866      0.00000
    241       0.5053      0.00000
    242       0.5248      0.00000
    243       0.5554      0.00000
    244       0.6859      0.00000
    245       0.6977      0.00000
    246       0.8299      0.00000
    247       0.8679      0.00000
    248       0.8957      0.00000
    249       0.8986      0.00000
    250       1.0407      0.00000
    251       1.1730      0.00000
    252       1.2108      0.00000
    253       1.2418      0.00000
    254       1.2418      0.00000
    255       1.2876      0.00000
    256       1.3650      0.00000
    257       1.3836      0.00000
    258       1.5160      0.00000
    259       1.5537      0.00000
    260       1.5848      0.00000
    261       1.6095      0.00000
    262       1.7267      0.00000
    263       1.8588      0.00000
    264       1.9277      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.6528      2.00000
      2     -24.6185      2.00000
      3     -24.1099      2.00000
      4     -24.0764      2.00000
      5     -23.7535      2.00000
      6     -23.7207      2.00000
      7     -23.4099      2.00000
      8     -23.3771      2.00000
      9     -23.0662      2.00000
     10     -23.0334      2.00000
     11     -22.7225      2.00000
     12     -22.6897      2.00000
     13     -22.3791      2.00000
     14     -22.3463      2.00000
     15     -22.0357      2.00000
     16     -22.0029      2.00000
     17     -21.6922      2.00000
     18     -21.6594      2.00000
     19     -21.3489      2.00000
     20     -21.3161      2.00000
     21     -21.0060      2.00000
     22     -20.9732      2.00000
     23     -20.6631      2.00000
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    201      -3.1133      0.00000
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    221      -0.8692      0.00000
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    223      -0.6871      0.00000
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    242       0.4777      0.00000
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    250       1.0269      0.00000
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    261       1.7159      0.00000
    262       1.7254      0.00000
    263       1.8478      0.00000
    264       1.8772      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
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      2     -24.6114      2.00000
      3     -24.1111      2.00000
      4     -24.0696      2.00000
      5     -23.7549      2.00000
      6     -23.7143      2.00000
      7     -23.4113      2.00000
      8     -23.3707      2.00000
      9     -23.0676      2.00000
     10     -23.0271      2.00000
     11     -22.7239      2.00000
     12     -22.6833      2.00000
     13     -22.3806      2.00000
     14     -22.3400      2.00000
     15     -22.0371      2.00000
     16     -21.9966      2.00000
     17     -21.6936      2.00000
     18     -21.6530      2.00000
     19     -21.3504      2.00000
     20     -21.3098      2.00000
     21     -21.0074      2.00000
     22     -20.9668      2.00000
     23     -20.6645      2.00000
     24     -20.6239      2.00000
     25     -20.3217      2.00000
     26     -20.2811      2.00000
     27     -19.9791      2.00000
     28     -19.9385      2.00000
     29     -19.6364      2.00000
     30     -19.5958      2.00000
     31     -19.2934      2.00000
     32     -19.2528      2.00000
     33     -18.9505      2.00000
     34     -18.9099      2.00000
     35     -18.6078      2.00000
     36     -18.5672      2.00000
     37     -18.2668      2.00000
     38     -18.2267      2.00000
     39     -17.8839      2.00000
     40     -17.8501      2.00000
     41     -16.3192      2.00000
     42     -16.3147      2.00000
     43     -15.6862      2.00000
     44     -15.6772      2.00000
     45     -15.2960      2.00000
     46     -15.2863      2.00000
     47     -14.9459      2.00000
     48     -14.9359      2.00000
     49     -14.6017      2.00000
     50     -14.5917      2.00000
     51     -14.2580      2.00000
     52     -14.2480      2.00000
     53     -13.9145      2.00000
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     55     -13.5711      2.00000
     56     -13.5611      2.00000
     57     -13.2277      2.00000
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     59     -12.8844      2.00000
     60     -12.8744      2.00000
     61     -12.5414      2.00000
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     63     -12.1984      2.00000
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     65     -11.8556      2.00000
     66     -11.8456      2.00000
     67     -11.5129      2.00000
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     69     -11.3621      2.00000
     70     -11.2697      2.00000
     71     -11.1702      2.00000
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     78     -10.6489      2.00000
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     83     -10.3096      2.00000
     84     -10.2578      2.00000
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     86     -10.1408      2.00000
     87     -10.1391      2.00000
     88     -10.1307      2.00000
     89     -10.0487      2.00000
     90     -10.0139      2.00000
     91      -9.9161      2.00000
     92      -9.8595      2.00000
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     95      -9.7702      2.00000
     96      -9.7591      2.00000
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    235       0.0633      0.00000
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    240       0.3548      0.00000
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    242       0.5025      0.00000
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    244       0.6433      0.00000
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    256       1.3385      0.00000
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    261       1.6624      0.00000
    262       1.6813      0.00000
    263       1.8721      0.00000
    264       1.8748      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6494      2.00000
      2     -24.6151      2.00000
      3     -24.1068      2.00000
      4     -24.0733      2.00000
      5     -23.7509      2.00000
      6     -23.7179      2.00000
      7     -23.4073      2.00000
      8     -23.3744      2.00000
      9     -23.0636      2.00000
     10     -23.0307      2.00000
     11     -22.7199      2.00000
     12     -22.6870      2.00000
     13     -22.3765      2.00000
     14     -22.3437      2.00000
     15     -22.0331      2.00000
     16     -22.0002      2.00000
     17     -21.6895      2.00000
     18     -21.6567      2.00000
     19     -21.3463      2.00000
     20     -21.3135      2.00000
     21     -21.0034      2.00000
     22     -20.9705      2.00000
     23     -20.6604      2.00000
     24     -20.6276      2.00000
     25     -20.3176      2.00000
     26     -20.2848      2.00000
     27     -19.9750      2.00000
     28     -19.9422      2.00000
     29     -19.6323      2.00000
     30     -19.5995      2.00000
     31     -19.2893      2.00000
     32     -19.2565      2.00000
     33     -18.9464      2.00000
     34     -18.9136      2.00000
     35     -18.6037      2.00000
     36     -18.5709      2.00000
     37     -18.2629      2.00000
     38     -18.2304      2.00000
     39     -17.8808      2.00000
     40     -17.8535      2.00000
     41     -16.3280      2.00000
     42     -16.3240      2.00000
     43     -15.6913      2.00000
     44     -15.6846      2.00000
     45     -15.2975      2.00000
     46     -15.2898      2.00000
     47     -14.9460      2.00000
     48     -14.9379      2.00000
     49     -14.6017      2.00000
     50     -14.5935      2.00000
     51     -14.2580      2.00000
     52     -14.2498      2.00000
     53     -13.9145      2.00000
     54     -13.9063      2.00000
     55     -13.5711      2.00000
     56     -13.5629      2.00000
     57     -13.2277      2.00000
     58     -13.2195      2.00000
     59     -12.8844      2.00000
     60     -12.8762      2.00000
     61     -12.5413      2.00000
     62     -12.5332      2.00000
     63     -12.1984      2.00000
     64     -12.1902      2.00000
     65     -11.8556      2.00000
     66     -11.8474      2.00000
     67     -11.5129      2.00000
     68     -11.5047      2.00000
     69     -11.3223      2.00000
     70     -11.2665      2.00000
     71     -11.1702      2.00000
     72     -11.1620      2.00000
     73     -10.9996      2.00000
     74     -10.8759      2.00000
     75     -10.8273      2.00000
     76     -10.8191      2.00000
     77     -10.7285      2.00000
     78     -10.6546      2.00000
     79     -10.5003      2.00000
     80     -10.4844      2.00000
     81     -10.4762      2.00000
     82     -10.4149      2.00000
     83     -10.3856      2.00000
     84     -10.3016      2.00000
     85     -10.2683      2.00000
     86     -10.2100      2.00000
     87     -10.1404      2.00000
     88     -10.1321      2.00000
     89     -10.0167      2.00000
     90      -9.9637      2.00000
     91      -9.9191      2.00000
     92      -9.8699      2.00000
     93      -9.8581      2.00000
     94      -9.7775      2.00000
     95      -9.7733      2.00000
     96      -9.7678      2.00000
     97      -9.6576      2.00000
     98      -9.6000      2.00000
     99      -9.5647      2.00000
    100      -9.5118      2.00000
    101      -9.5032      2.00000
    102      -9.4060      2.00000
    103      -9.3120      2.00000
    104      -9.2776      2.00000
    105      -9.2609      2.00000
    106      -9.2545      2.00000
    107      -9.2198      2.00000
    108      -9.1669      2.00000
    109      -9.1584      2.00000
    110      -9.0605      2.00000
    111      -8.9683      2.00000
    112      -8.9108      2.00000
    113      -8.8762      2.00000
    114      -8.8232      2.00000
    115      -8.8147      2.00000
    116      -8.7167      2.00000
    117      -8.6248      2.00000
    118      -8.5673      2.00000
    119      -8.5327      2.00000
    120      -8.4797      2.00000
    121      -8.4713      2.00000
    122      -8.3731      2.00000
    123      -8.2814      2.00000
    124      -8.2239      2.00000
    125      -8.1894      2.00000
    126      -8.1363      2.00000
    127      -8.1279      2.00000
    128      -8.0297      2.00000
    129      -7.9380      2.00000
    130      -7.8806      2.00000
    131      -7.8461      2.00000
    132      -7.7930      2.00000
    133      -7.7845      2.00000
    134      -7.6863      2.00000
    135      -7.5948      2.00000
    136      -7.5373      2.00000
    137      -7.5030      2.00000
    138      -7.4497      2.00000
    139      -7.4413      2.00000
    140      -7.3429      2.00000
    141      -7.2518      2.00000
    142      -7.1943      2.00000
    143      -7.1600      2.00000
    144      -7.1066      2.00000
    145      -7.0983      2.00000
    146      -6.9997      2.00000
    147      -6.9089      2.00000
    148      -6.8514      2.00000
    149      -6.8172      2.00000
    150      -6.7638      2.00000
    151      -6.7554      2.00000
    152      -6.6567      2.00000
    153      -6.5661      2.00000
    154      -6.5085      2.00000
    155      -6.4744      2.00000
    156      -6.4209      2.00000
    157      -6.4126      2.00000
    158      -6.3138      2.00000
    159      -6.2233      2.00000
    160      -6.1657      2.00000
    161      -6.1315      2.00000
    162      -6.0780      2.00000
    163      -6.0699      2.00000
    164      -5.9710      2.00000
    165      -5.8805      2.00000
    166      -5.8226      2.00000
    167      -5.7884      2.00000
    168      -5.7348      2.00000
    169      -5.7269      2.00000
    170      -5.6282      2.00000
    171      -5.5371      2.00000
    172      -5.4771      2.00000
    173      -5.4424      2.00000
    174      -5.3879      2.00000
    175      -5.3828      2.00000
    176      -5.2839      2.00000
    177      -5.1915      2.00000
    178      -5.1219      2.00000
    179      -5.0831      2.00000
    180      -5.0307      2.00000
    181      -5.0228      2.00000
    182      -4.9340      2.00000
    183      -4.8372      2.00000
    184      -4.7567      2.00000
    185      -4.7110      2.00000
    186      -4.6411      2.00000
    187      -4.5898      2.00000
    188      -4.5495      2.00000
    189      -4.4352      2.00000
    190      -4.3852      2.00000
    191      -4.3117      2.00000
    192      -4.2619      2.00000
    193      -4.0615      2.00000
    194      -3.9364      2.00000
    195      -3.9247      2.00000
    196      -3.8388      2.00000
    197      -3.6377      2.00000
    198      -3.5805      2.00000
    199      -3.4058      2.00000
    200      -3.3404      1.95273
    201      -3.1853      0.00000
    202      -2.9824      0.00000
    203      -2.7675      0.00000
    204      -2.7667      0.00000
    205      -2.3384      0.00000
    206      -2.2140      0.00000
    207      -2.0789      0.00000
    208      -1.9338      0.00000
    209      -1.9059      0.00000
    210      -1.7566      0.00000
    211      -1.6668      0.00000
    212      -1.5457      0.00000
    213      -1.4663      0.00000
    214      -1.4100      0.00000
    215      -1.3436      0.00000
    216      -1.2449      0.00000
    217      -1.0912      0.00000
    218      -1.0839      0.00000
    219      -0.9587      0.00000
    220      -0.8984      0.00000
    221      -0.8861      0.00000
    222      -0.7362      0.00000
    223      -0.7361      0.00000
    224      -0.5836      0.00000
    225      -0.5533      0.00000
    226      -0.5456      0.00000
    227      -0.3916      0.00000
    228      -0.3901      0.00000
    229      -0.3369      0.00000
    230      -0.2354      0.00000
    231      -0.2092      0.00000
    232      -0.0479      0.00000
    233      -0.0461      0.00000
    234       0.0679      0.00000
    235       0.1087      0.00000
    236       0.1343      0.00000
    237       0.1513      0.00000
    238       0.2955      0.00000
    239       0.2975      0.00000
    240       0.4529      0.00000
    241       0.4776      0.00000
    242       0.4938      0.00000
    243       0.6387      0.00000
    244       0.6408      0.00000
    245       0.7961      0.00000
    246       0.8137      0.00000
    247       0.8207      0.00000
    248       0.9732      0.00000
    249       0.9818      0.00000
    250       0.9839      0.00000
    251       1.0550      0.00000
    252       1.1393      0.00000
    253       1.1638      0.00000
    254       1.3248      0.00000
    255       1.3268      0.00000
    256       1.4298      0.00000
    257       1.4823      0.00000
    258       1.5057      0.00000
    259       1.5067      0.00000
    260       1.6676      0.00000
    261       1.6697      0.00000
    262       1.8278      0.00000
    263       1.8494      0.00000
    264       1.9248      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.6381      2.00000
      2     -24.6250      2.00000
      3     -24.0959      2.00000
      4     -24.0831      2.00000
      5     -23.7403      2.00000
      6     -23.7278      2.00000
      7     -23.3968      2.00000
      8     -23.3843      2.00000
      9     -23.0531      2.00000
     10     -23.0406      2.00000
     11     -22.7094      2.00000
     12     -22.6968      2.00000
     13     -22.3660      2.00000
     14     -22.3535      2.00000
     15     -22.0226      2.00000
     16     -22.0101      2.00000
     17     -21.6791      2.00000
     18     -21.6665      2.00000
     19     -21.3358      2.00000
     20     -21.3233      2.00000
     21     -20.9929      2.00000
     22     -20.9804      2.00000
     23     -20.6500      2.00000
     24     -20.6374      2.00000
     25     -20.3071      2.00000
     26     -20.2946      2.00000
     27     -19.9646      2.00000
     28     -19.9520      2.00000
     29     -19.6218      2.00000
     30     -19.6093      2.00000
     31     -19.2788      2.00000
     32     -19.2663      2.00000
     33     -18.9359      2.00000
     34     -18.9234      2.00000
     35     -18.5932      2.00000
     36     -18.5807      2.00000
     37     -18.2526      2.00000
     38     -18.2402      2.00000
     39     -17.8726      2.00000
     40     -17.8622      2.00000
     41     -16.3411      2.00000
     42     -16.3395      2.00000
     43     -15.6993      2.00000
     44     -15.6971      2.00000
     45     -15.2993      2.00000
     46     -15.2964      2.00000
     47     -14.9453      2.00000
     48     -14.9422      2.00000
     49     -14.6006      2.00000
     50     -14.5974      2.00000
     51     -14.2569      2.00000
     52     -14.2537      2.00000
     53     -13.9134      2.00000
     54     -13.9102      2.00000
     55     -13.5700      2.00000
     56     -13.5668      2.00000
     57     -13.2266      2.00000
     58     -13.2234      2.00000
     59     -12.8833      2.00000
     60     -12.8801      2.00000
     61     -12.5403      2.00000
     62     -12.5371      2.00000
     63     -12.1973      2.00000
     64     -12.1941      2.00000
     65     -11.8545      2.00000
     66     -11.8513      2.00000
     67     -11.5118      2.00000
     68     -11.5086      2.00000
     69     -11.2519      2.00000
     70     -11.2402      2.00000
     71     -11.1691      2.00000
     72     -11.1659      2.00000
     73     -11.1222      2.00000
     74     -11.0391      2.00000
     75     -10.8262      2.00000
     76     -10.8230      2.00000
     77     -10.6764      2.00000
     78     -10.6603      2.00000
     79     -10.5104      2.00000
     80     -10.4832      2.00000
     81     -10.4801      2.00000
     82     -10.4597      2.00000
     83     -10.3287      2.00000
     84     -10.2740      2.00000
     85     -10.2479      2.00000
     86     -10.2354      2.00000
     87     -10.1384      2.00000
     88     -10.1351      2.00000
     89     -10.0884      2.00000
     90     -10.0453      2.00000
     91      -9.9073      2.00000
     92      -9.8854      2.00000
     93      -9.7692      2.00000
     94      -9.7652      2.00000
     95      -9.7480      2.00000
     96      -9.7177      2.00000
     97      -9.6923      2.00000
     98      -9.6807      2.00000
     99      -9.5582      2.00000
    100      -9.5370      2.00000
    101      -9.3908      2.00000
    102      -9.3628      2.00000
    103      -9.3402      2.00000
    104      -9.3209      2.00000
    105      -9.2584      2.00000
    106      -9.2516      2.00000
    107      -9.2139      2.00000
    108      -9.1927      2.00000
    109      -9.0466      2.00000
    110      -9.0184      2.00000
    111      -8.9963      2.00000
    112      -8.9762      2.00000
    113      -8.8703      2.00000
    114      -8.8491      2.00000
    115      -8.7030      2.00000
    116      -8.6748      2.00000
    117      -8.6527      2.00000
    118      -8.6325      2.00000
    119      -8.5268      2.00000
    120      -8.5057      2.00000
    121      -8.3595      2.00000
    122      -8.3312      2.00000
    123      -8.3093      2.00000
    124      -8.2888      2.00000
    125      -8.1835      2.00000
    126      -8.1624      2.00000
    127      -8.0161      2.00000
    128      -7.9878      2.00000
    129      -7.9660      2.00000
    130      -7.9454      2.00000
    131      -7.8403      2.00000
    132      -7.8191      2.00000
    133      -7.6729      2.00000
    134      -7.6445      2.00000
    135      -7.6227      2.00000
    136      -7.6020      2.00000
    137      -7.4972      2.00000
    138      -7.4761      2.00000
    139      -7.3297      2.00000
    140      -7.3012      2.00000
    141      -7.2797      2.00000
    142      -7.2586      2.00000
    143      -7.1542      2.00000
    144      -7.1332      2.00000
    145      -6.9867      2.00000
    146      -6.9581      2.00000
    147      -6.9367      2.00000
    148      -6.9154      2.00000
    149      -6.8114      2.00000
    150      -6.7904      2.00000
    151      -6.6438      2.00000
    152      -6.6152      2.00000
    153      -6.5940      2.00000
    154      -6.5724      2.00000
    155      -6.4687      2.00000
    156      -6.4476      2.00000
    157      -6.3010      2.00000
    158      -6.2723      2.00000
    159      -6.2512      2.00000
    160      -6.2295      2.00000
    161      -6.1259      2.00000
    162      -6.1048      2.00000
    163      -5.9581      2.00000
    164      -5.9295      2.00000
    165      -5.9084      2.00000
    166      -5.8867      2.00000
    167      -5.7828      2.00000
    168      -5.7616      2.00000
    169      -5.6151      2.00000
    170      -5.5867      2.00000
    171      -5.5652      2.00000
    172      -5.5440      2.00000
    173      -5.4372      2.00000
    174      -5.4152      2.00000
    175      -5.2700      2.00000
    176      -5.2427      2.00000
    177      -5.2199      2.00000
    178      -5.2009      2.00000
    179      -5.0732      2.00000
    180      -5.0491      2.00000
    181      -4.9182      2.00000
    182      -4.8881      2.00000
    183      -4.8637      2.00000
    184      -4.8543      2.00000
    185      -4.6451      2.00000
    186      -4.6149      2.00000
    187      -4.5641      2.00000
    188      -4.5116      2.00000
    189      -4.4583      2.00000
    190      -4.4361      2.00000
    191      -4.2271      2.00000
    192      -4.1747      2.00000
    193      -4.0132      2.00000
    194      -3.9730      2.00000
    195      -3.8731      2.00000
    196      -3.8211      2.00000
    197      -3.5858      2.00000
    198      -3.5789      2.00000
    199      -3.3291      1.76481
    200      -3.2938      0.18906
    201      -3.2692      0.00231
    202      -3.1885      0.00000
    203      -2.7098      0.00000
    204      -2.6930      0.00000
    205      -2.3533      0.00000
    206      -2.3055      0.00000
    207      -2.1505      0.00000
    208      -2.0791      0.00000
    209      -1.8515      0.00000
    210      -1.7967      0.00000
    211      -1.6581      0.00000
    212      -1.5997      0.00000
    213      -1.4857      0.00000
    214      -1.4147      0.00000
    215      -1.2582      0.00000
    216      -1.1720      0.00000
    217      -1.1687      0.00000
    218      -1.0930      0.00000
    219      -1.0425      0.00000
    220      -0.9150      0.00000
    221      -0.8350      0.00000
    222      -0.7913      0.00000
    223      -0.7430      0.00000
    224      -0.6722      0.00000
    225      -0.4878      0.00000
    226      -0.4405      0.00000
    227      -0.3935      0.00000
    228      -0.3213      0.00000
    229      -0.1437      0.00000
    230      -0.1189      0.00000
    231      -0.0950      0.00000
    232      -0.0485      0.00000
    233       0.0239      0.00000
    234       0.0893      0.00000
    235       0.1968      0.00000
    236       0.2000      0.00000
    237       0.2491      0.00000
    238       0.2950      0.00000
    239       0.3678      0.00000
    240       0.4415      0.00000
    241       0.5433      0.00000
    242       0.5922      0.00000
    243       0.6382      0.00000
    244       0.7110      0.00000
    245       0.7867      0.00000
    246       0.8847      0.00000
    247       0.8863      0.00000
    248       0.9353      0.00000
    249       0.9644      0.00000
    250       0.9814      0.00000
    251       1.0541      0.00000
    252       1.2293      0.00000
    253       1.2784      0.00000
    254       1.2819      0.00000
    255       1.3245      0.00000
    256       1.3750      0.00000
    257       1.3827      0.00000
    258       1.3971      0.00000
    259       1.5721      0.00000
    260       1.5814      0.00000
    261       1.6213      0.00000
    262       1.6673      0.00000
    263       1.7401      0.00000
    264       1.9396      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
 10.456  13.910   0.000  -0.001   0.003  -0.000   0.008  -0.012
 13.910  18.504   0.000  -0.002   0.004  -0.000   0.011  -0.016
  0.000   0.000  -4.537   0.000   0.000   8.874  -0.000  -0.000
 -0.001  -0.002   0.000  -4.552   0.017  -0.000   8.897  -0.027
  0.003   0.004   0.000   0.017  -4.553  -0.000  -0.027   8.899
 -0.000  -0.000   8.874  -0.000  -0.000 -19.503   0.000   0.000
  0.008   0.011  -0.000   8.897  -0.027   0.000 -19.539   0.041
 -0.012  -0.016  -0.000  -0.027   8.899   0.000   0.041 -19.540
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.873   0.000  -0.803   0.876   0.000  -0.151   0.162
 -3.873   1.859   0.000   0.490  -0.546   0.000   0.092  -0.098
  0.000   0.000   1.200   0.000   0.000   0.073   0.000   0.000
 -0.803   0.490   0.000   1.732  -0.545   0.000   0.155  -0.087
  0.876  -0.546   0.000  -0.545   1.808   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.092   0.000   0.155  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time     10.4282: real time     10.5040
    FORLOC:  cpu time      0.9320: real time      0.9361
    FORNL :  cpu time     64.6247: real time     65.2059
    STRESS:  cpu time    341.6961: real time    344.8754
    FORCOR:  cpu time      2.1647: real time      2.1755
    FORHAR:  cpu time      1.3198: real time      1.3260
    MIXING:  cpu time      0.0923: real time      0.0927
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         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)   -8.03771

 E6    (eV) :    -6.0149
 E8    (eV) :    -2.0228
 % E8        : 25.17
    FORVDW:  cpu time      2.1151: real time      2.1254

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   258.42028   258.42028   258.42028
  Ewald  727481.91946721412.34079************    -0.00000     0.00000 -6087.27988
  Hartree730135.86065728509.77555************     0.00000    -0.00000 -1755.52559
  E(xc)   -1535.30522 -1565.68411 -1538.64616     0.00000     0.00000   -29.52273
  Local  ************************************    -0.00000    -0.00000  7153.01016
  n-local  -669.85920  -555.55152  -658.15961     0.09066    -0.56699   107.00193
  augment    22.37033    23.41977    22.46059     0.00000     0.00000     1.09873
  Kinetic  6360.59437  6996.22934  6427.45810    -2.11951     2.27473   608.84429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.56593   -10.04821    -9.29422     0.00000    -0.00000    -0.64897
  -------------------------------------------------------------------------------------
  Total       2.81115     0.00905     2.65069     0.00000     0.00000    -3.02207
  in kB       1.63390     0.00526     1.54064     0.00000     0.00000    -1.75649
  external pressure =        1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2756.57
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 99.125793030     0.000000000  0.000000000  0.010088192

  length of vectors
     5.846349083  4.756604528144.209340061     0.248841019  0.210234001  0.010088192


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.102E+03 -.602E-13 0.659E+01   0.130E+03 0.980E-15 -.324E+02   -.272E+02 -.307E-17 0.259E+02   -.469E-03 -.529E-14 0.246E+00
   -.102E+03 -.170E-13 -.261E+03   0.130E+03 0.222E-14 0.235E+03   -.272E+02 -.211E-17 0.259E+02   -.571E-03 0.173E-14 0.245E+00
   -.102E+03 0.367E-13 -.261E+03   0.130E+03 0.163E-14 0.235E+03   -.272E+02 -.185E-17 0.259E+02   -.571E-03 0.120E-13 0.245E+00
   -.102E+03 0.167E-12 -.528E+03   0.130E+03 -.328E-14 0.503E+03   -.272E+02 0.420E-18 0.259E+02   -.612E-03 -.143E-14 0.245E+00
   -.102E+03 0.130E-11 -.528E+03   0.130E+03 -.194E-14 0.503E+03   -.272E+02 -.703E-19 0.259E+02   -.612E-03 -.106E-13 0.245E+00
   -.102E+03 -.602E-14 -.796E+03   0.130E+03 0.778E-15 0.770E+03   -.272E+02 -.264E-17 0.259E+02   -.153E-03 0.702E-15 0.245E+00
   -.102E+03 0.601E-13 -.106E+04   0.130E+03 -.804E-15 0.104E+04   -.272E+02 -.176E-17 0.259E+02   -.242E-03 0.387E-14 0.245E+00
   -.103E+03 0.696E-12 -.240E+04   0.130E+03 -.641E-15 0.237E+04   -.267E+02 0.785E-18 0.266E+02   -.317E-01 -.273E-13 0.574E-01
 -----------------------------------------------------------------------------------------------
   0.748E+03 0.347E-10 -.701E+03   -.529E-11 -.332E-13 0.000E+00   -.726E+03 0.288E-17 0.706E+03   -.105E+00 0.131E-12 0.174E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -76.96726      0.00000     78.37489        -1.104357      0.000000      0.799785
    -58.14124      0.00000     55.02493        -0.001146     -0.000000      0.053929
    -49.04998      2.37830     49.18745        -0.001024      0.000000      0.053899
    -76.80639      2.37830     75.45615        -0.060571     -0.000000      0.094777
    -76.64552      0.00000     72.53740        -0.004285      0.000000      0.056298
    -36.55292      0.00000     34.59372        -0.001036     -0.000000      0.053992
    -36.71379      2.37830     37.51247        -0.001077      0.000000      0.053967
    -55.21807      2.37830     55.02493        -0.001146      0.000000      0.053929
    -55.05720      0.00000     52.10619        -0.001122     -0.000000      0.053936
    -70.47743      0.00000     66.69991        -0.001114     -0.000000      0.053866
    -33.62975      2.37830     34.59372        -0.001036     -0.000000      0.053992
    -39.63697      0.00000     37.51247        -0.001077      0.000000      0.053967
    -70.63830      2.37830     69.61866        -0.001258      0.000000      0.053931
    -52.13402      2.37830     52.10619        -0.001122     -0.000000      0.053936
    -42.72101      0.00000     40.43121        -0.001057     -0.000000      0.053907
    -42.88188      2.37830     43.34996        -0.000994      0.000000      0.053889
    -51.97315      0.00000     49.18745        -0.001024     -0.000000      0.053899
    -73.72234      2.37830     72.53740        -0.004285      0.000000      0.056298
    -73.56147      0.00000     69.61866        -0.001258      0.000000      0.053931
    -45.80506      0.00000     43.34996        -0.000994      0.000000      0.053889
    -45.96593      2.37830     46.26870        -0.000922      0.000000      0.053853
    -39.79784      2.37830     40.43121        -0.001057     -0.000000      0.053907
    -33.46887      0.00000     31.67498        -0.001003     -0.000000      0.054062
    -48.88910      0.00000     46.26870        -0.000922      0.000000      0.053853
    -27.46165      2.37830     28.75623        -0.001778     -0.000000      0.055057
    -24.37761      2.37830     25.83749        -0.035159      0.000000      0.076954
    -67.55425      2.37830     66.69991        -0.001114      0.000000      0.053866
    -64.30933      0.00000     60.86242        -0.000983     -0.000000      0.053831
    -58.30211      2.37830     57.94368        -0.001044      0.000000      0.053867
    -64.47021      2.37830     63.78117        -0.001049     -0.000000      0.053862
    -79.89044      2.37830     78.37489        -1.104357      0.000000      0.799785
    -79.72957      0.00000     75.45615        -0.060571     -0.000000      0.094777
    -27.30078      0.00000     25.83749        -0.035159     -0.000000      0.076954
    -24.21674      0.00000     22.91874        -0.935045     -0.000000      0.888345
    -67.39338      0.00000     63.78117        -0.001049      0.000000      0.053862
    -21.29356      2.37830     22.91874        -0.935045     -0.000000      0.888345
    -61.38616      2.37830     60.86242        -0.000983     -0.000000      0.053831
    -61.22529      0.00000     57.94368        -0.001044      0.000000      0.053867
    -30.38483      0.00000     28.75623        -0.001778     -0.000000      0.055057
    -30.54570      2.37830     31.67498        -0.001003     -0.000000      0.054062
    -71.43173      2.37830     70.36956        -0.078783     -0.000000     -0.204577
    -49.84340      2.37830     49.93835        -0.078876     -0.000000     -0.204459
    -49.68253      0.00000     47.01960        -0.078871      0.000000     -0.204463
    -65.10276      0.00000     61.61333        -0.078816     -0.000000     -0.204564
    -58.93467      0.00000     55.77584        -0.078807     -0.000000     -0.204585
    -52.92745      2.37830     52.85709        -0.078866     -0.000000     -0.204488
    -52.76658      0.00000     49.93835        -0.078876     -0.000000     -0.204459
    -62.17959      2.37830     61.61333        -0.078816     -0.000000     -0.204564
    -62.01872      0.00000     58.69458        -0.078803      0.000000     -0.204602
    -55.85063      0.00000     52.85709        -0.078866     -0.000000     -0.204488
    -68.18681      0.00000     64.53207        -0.078810     -0.000000     -0.204600
    -68.34768      2.37830     67.45081        -0.078815      0.000000     -0.204618
    -59.09554      2.37830     58.69458        -0.078803     -0.000000     -0.204602
    -71.27086      0.00000     67.45081        -0.078815      0.000000     -0.204618
    -56.01150      2.37830     55.77584        -0.078807     -0.000000     -0.204585
    -43.51444      0.00000     41.18211        -0.078896     -0.000000     -0.204412
    -34.26230      0.00000     32.42588        -0.078850     -0.000000     -0.204440
    -25.17104      2.37830     26.58839        -0.079020      0.000000     -0.203637
    -31.17826      0.00000     29.50714        -0.078875      0.000000     -0.204451
    -31.33913      2.37830     32.42588        -0.078850     -0.000000     -0.204440
    -77.59982      2.37830     76.20705        -0.053250     -0.000000     -0.222434
    -77.43895      0.00000     73.28830        -0.077158      0.000000     -0.205075
    -25.01016      0.00000     23.66965        -0.100349     -0.000000     -0.273272
    -80.52299      0.00000     76.20705        -0.053250     -0.000000     -0.222434
    -80.68387      2.37830     79.12579         0.301579     -0.000000     -0.423393
    -34.42317      2.37830     35.34462        -0.078866      0.000000     -0.204445
    -37.34635      0.00000     35.34462        -0.078866     -0.000000     -0.204445
    -37.50722      2.37830     38.26337        -0.078903     -0.000000     -0.204398
    -22.08699      2.37830     23.66965        -0.100349      0.000000     -0.273272
    -83.60704      0.00000     79.12579         0.301579     -0.000000     -0.423393
    -40.43039      0.00000     38.26337        -0.078903     -0.000000     -0.204398
    -40.59127      2.37830     41.18211        -0.078896      0.000000     -0.204412
    -74.51577      2.37830     73.28830        -0.077158     -0.000000     -0.205075
    -74.35490      0.00000     70.36956        -0.078783     -0.000000     -0.204577
    -65.26364      2.37830     64.53207        -0.078810     -0.000000     -0.204600
    -43.67531      2.37830     44.10086        -0.078868      0.000000     -0.204453
    -46.59849      0.00000     44.10086        -0.078868     -0.000000     -0.204453
    -46.75936      2.37830     47.01960        -0.078871     -0.000000     -0.204463
    -28.09421      0.00000     26.58839        -0.079020      0.000000     -0.203637
    -28.25508      2.37830     29.50714        -0.078875      0.000000     -0.204451
    -69.79584      2.37830     68.82136         0.079763      0.000000      0.150707
    -78.88711      0.00000     74.65885         0.121917      0.000000      0.121119
    -72.71902      0.00000     68.82136         0.079763      0.000000      0.150707
    -69.63497      0.00000     65.90261         0.079702      0.000000      0.150842
    -66.71180      2.37830     65.90261         0.079702     -0.000000      0.150842
    -72.87989      2.37830     71.74010         0.082072     -0.000000      0.148964
    -75.80306      0.00000     71.74010         0.082072      0.000000      0.148964
    -75.96393      2.37830     74.65885         0.121917      0.000000      0.121119
    -63.62775      2.37830     62.98387         0.079819      0.000000      0.150714
    -48.20752      2.37830     48.39014         0.079805     -0.000000      0.150717
    -60.54370      2.37830     60.06512         0.079772      0.000000      0.150768
    -23.37428      0.00000     22.12144         1.060388     -0.000000     -0.673169
    -20.45111      2.37830     22.12144         1.060388      0.000000     -0.673169
    -26.45833      0.00000     25.04019         0.109551     -0.000000      0.139710
    -23.53515      2.37830     25.04019         0.109551     -0.000000      0.139710
    -29.54237      0.00000     27.95893         0.080610     -0.000000      0.151007
    -26.61920      2.37830     27.95893         0.080610     -0.000000      0.151007
    -32.62642      0.00000     30.87768         0.079873     -0.000000      0.150830
    -29.70324      2.37830     30.87768         0.079873      0.000000      0.150830
    -35.71046      0.00000     33.79642         0.079877     -0.000000      0.150752
    -32.78729      2.37830     33.79642         0.079877      0.000000      0.150752
    -38.79451      0.00000     36.71517         0.079751      0.000000      0.150822
    -35.87134      2.37830     36.71517         0.079751      0.000000      0.150822
    -41.87856      0.00000     39.63391         0.079679     -0.000000      0.150757
    -38.95538      2.37830     39.63391         0.079679     -0.000000      0.150757
    -44.96260      0.00000     42.55266         0.079808      0.000000      0.150664
    -42.03943      2.37830     42.55266         0.079808     -0.000000      0.150664
    -48.04665      0.00000     45.47140         0.079807      0.000000      0.150757
    -45.12347      2.37830     45.47140         0.079807     -0.000000      0.150757
    -51.13069      0.00000     48.39014         0.079805     -0.000000      0.150717
    -81.97116      0.00000     77.57759         0.775426      0.000000     -0.328840
    -54.21474      0.00000     51.30889         0.079782     -0.000000      0.150701
    -51.29157      2.37830     51.30889         0.079782     -0.000000      0.150701
    -57.29879      0.00000     54.22763         0.079764     -0.000000      0.150742
    -54.37561      2.37830     54.22763         0.079764     -0.000000      0.150742
    -60.38283      0.00000     57.14638         0.079758      0.000000      0.150796
    -57.45966      2.37830     57.14638         0.079758      0.000000      0.150796
    -63.46688      0.00000     60.06512         0.079772      0.000000      0.150768
    -66.55092      0.00000     62.98387         0.079819     -0.000000      0.150714
    -79.04798      2.37830     77.57759         0.775426     -0.000000     -0.328840
 -----------------------------------------------------------------------------------
    total drift:                               21.123659      0.000000     22.307199


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.14621600 eV

  energy  without entropy=     -804.14226868  energy(sigma->0) =     -804.14424234
 


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


    POTLOK:  cpu time      1.5820: real time      1.5905


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


 writing wavefunctions
     LOOP+:  cpu time   5283.6944: real time   5328.5502
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   876134. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     154587. kBytes
   fftplans  :     103584. kBytes
   grid      :     183115. kBytes
   one-center:         92. kBytes
   wavefun   :     404756. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5428.240
                            User time (sec):     5317.743
                          System time (sec):      110.498
                         Elapsed time (sec):     5474.466
  
                   Maximum memory used (kb):     1621700.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1534982
                          Major page faults:           98
                 Voluntary context switches:         1341
