 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  19:15:20
 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  0.000  0.000  0.847-  70 1.09 111 1.16
   2  0.000  0.000  0.573-  45 1.09 114 1.16
   3  0.500  0.500  0.487-  42 1.09  90 1.16
   4  0.500  0.500  0.795-  61 1.09  88 1.16
   5  0.000  0.000  0.778-  62 1.09  87 1.16
   6  0.000  0.000  0.333-  67 1.09 100 1.16
   7  0.500  0.500  0.350-  68 1.09 103 1.16
   8  0.500  0.500  0.556-  55 1.09 115 1.16
   9  0.000  0.000  0.538-  50 1.09 112 1.16
  10  0.000  0.000  0.710-  54 1.09  84 1.16
  11  0.500  0.500  0.316-  66 1.09 101 1.16
  12  0.000  0.000  0.367-  71 1.09 102 1.16
  13  0.500  0.500  0.727-  41 1.09  81 1.16
  14  0.500  0.500  0.521-  46 1.09 113 1.16
  15  0.000  0.000  0.401-  56 1.09 104 1.16
  16  0.500  0.500  0.418-  76 1.09 107 1.16
  17  0.000  0.000  0.504-  47 1.09 110 1.16
  18  0.500  0.500  0.761-  73 1.09  86 1.16
  19  0.000  0.000  0.744-  74 1.09  83 1.16
  20  0.000  0.000  0.436-  77 1.09 106 1.16
  21  0.500  0.500  0.453-  78 1.09 109 1.16
  22  0.500  0.500  0.384-  72 1.09 105 1.16
  23  0.000  0.000  0.299-  57 1.09  98 1.16
  24  0.000  0.000  0.470-  43 1.09 108 1.16
  25  0.500  0.500  0.247-  80 1.09  97 1.16
  26  0.500  0.500  0.213-  58 1.09  95 1.16
  27  0.500  0.500  0.693-  52 1.09  85 1.16
  28  0.000  0.000  0.641-  44 1.09 118 1.16
  29  0.500  0.500  0.590-  53 1.09 117 1.16
  30  0.500  0.500  0.658-  75 1.09  89 1.16
  31  0.500  0.500  0.830-  65 1.09 120 1.16
  32  0.000  0.000  0.813-  64 1.09  82 1.16
  33  0.000  0.000  0.230-  79 1.09  94 1.16
  34  0.000  0.000  0.196-  63 1.09  92 1.16
  35  0.000  0.000  0.676-  51 1.09 119 1.16
  36  0.500  0.500  0.179-  69 1.09  93 1.16
  37  0.500  0.500  0.624-  48 1.09  91 1.16
  38  0.000  0.000  0.607-  49 1.09 116 1.16
  39  0.000  0.000  0.264-  59 1.09  96 1.16
  40  0.500  0.500  0.281-  60 1.09  99 1.16
  41  0.500  0.500  0.736-  13 1.09
  42  0.500  0.500  0.496-   3 1.09
  43  0.000  0.000  0.479-  24 1.09
  44  0.000  0.000  0.650-  28 1.09
  45  0.000  0.000  0.582-   2 1.09
  46  0.500  0.500  0.530-  14 1.09
  47  0.000  0.000  0.513-  17 1.09
  48  0.500  0.500  0.633-  37 1.09
  49  0.000  0.000  0.616-  38 1.09
  50  0.000  0.000  0.547-   9 1.09
  51  0.000  0.000  0.684-  35 1.09
  52  0.500  0.500  0.701-  27 1.09
  53  0.500  0.500  0.599-  29 1.09
  54  0.000  0.000  0.719-  10 1.09
  55  0.500  0.500  0.564-   8 1.09
  56  0.000  0.000  0.410-  15 1.09
  57  0.000  0.000  0.307-  23 1.09
  58  0.500  0.500  0.222-  26 1.09
  59  0.000  0.000  0.273-  39 1.09
  60  0.500  0.500  0.290-  40 1.09
  61  0.500  0.500  0.804-   4 1.09
  62  0.000  0.000  0.787-   5 1.09
  63  0.000  0.000  0.205-  34 1.09
  64  0.000  0.000  0.821-  32 1.09
  65  0.500  0.500  0.839-  31 1.09
  66  0.500  0.500  0.324-  11 1.09
  67  0.000  0.000  0.342-   6 1.09
  68  0.500  0.500  0.359-   7 1.09
  69  0.500  0.500  0.187-  36 1.09
  70  0.000  0.000  0.856-   1 1.09
  71  0.000  0.000  0.376-  12 1.09
  72  0.500  0.500  0.393-  22 1.09
  73  0.500  0.500  0.770-  18 1.09
  74  0.000  0.000  0.753-  19 1.09
  75  0.500  0.500  0.667-  30 1.09
  76  0.500  0.500  0.427-  16 1.09
  77  0.000  0.000  0.444-  20 1.09
  78  0.500  0.500  0.462-  21 1.09
  79  0.000  0.000  0.239-  33 1.09
  80  0.500  0.500  0.256-  25 1.09
  81  0.500  0.500  0.718-  13 1.16
  82  0.000  0.000  0.803-  32 1.16
  83  0.000  0.000  0.735-  19 1.16
  84  0.000  0.000  0.700-  10 1.16
  85  0.500  0.500  0.683-  27 1.16
  86  0.500  0.500  0.752-  18 1.16
  87  0.000  0.000  0.769-   5 1.16
  88  0.500  0.500  0.786-   4 1.16
  89  0.500  0.500  0.649-  30 1.16
  90  0.500  0.500  0.478-   3 1.16
  91  0.500  0.500  0.615-  37 1.16
  92  0.000  0.000  0.186-  34 1.16
  93  0.500  0.500  0.169-  36 1.16
  94  0.000  0.000  0.221-  33 1.16
  95  0.500  0.500  0.203-  26 1.16
  96  0.000  0.000  0.255-  39 1.16
  97  0.500  0.500  0.238-  25 1.16
  98  0.000  0.000  0.289-  23 1.16
  99  0.500  0.500  0.272-  40 1.16
 100  0.000  0.000  0.323-   6 1.16
 101  0.500  0.500  0.306-  11 1.16
 102  0.000  0.000  0.358-  12 1.16
 103  0.500  0.500  0.341-   7 1.16
 104  0.000  0.000  0.392-  15 1.16
 105  0.500  0.500  0.375-  22 1.16
 106  0.000  0.000  0.426-  20 1.16
 107  0.500  0.500  0.409-  16 1.16
 108  0.000  0.000  0.461-  24 1.16
 109  0.500  0.500  0.443-  21 1.16
 110  0.000  0.000  0.495-  17 1.16
 111  0.000  0.000  0.838-   1 1.16
 112  0.000  0.000  0.529-   9 1.16
 113  0.500  0.500  0.512-  14 1.16
 114  0.000  0.000  0.563-   2 1.16
 115  0.500  0.500  0.546-   8 1.16
 116  0.000  0.000  0.598-  38 1.16
 117  0.500  0.500  0.580-  29 1.16
 118  0.000  0.000  0.632-  28 1.16
 119  0.000  0.000  0.666-  35 1.16
 120  0.500  0.500  0.820-  31 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    30.8298519842
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, 123.8937699930)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2368.2336

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000123.893769993     0.000000000  0.000000000  0.008071431

  length of vectors
     4.018630062  4.756604528123.893769993     0.248841019  0.210234001  0.008071431

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.846890531
     0.000000000  0.000000000  0.572705765
     0.500000000  0.500000000  0.487023026
     0.500000000  0.500000000  0.795480887
     0.000000000  0.000000000  0.778344339
     0.000000000  0.000000000  0.332794096
     0.500000000  0.500000000  0.349930644
     0.500000000  0.500000000  0.555569218
     0.000000000  0.000000000  0.538432670
     0.000000000  0.000000000  0.709798148
     0.500000000  0.500000000  0.315657548
     0.000000000  0.000000000  0.367067191
     0.500000000  0.500000000  0.726934696
     0.500000000  0.500000000  0.521296122
     0.000000000  0.000000000  0.401340287
     0.500000000  0.500000000  0.418476835
     0.000000000  0.000000000  0.504159574
     0.500000000  0.500000000  0.761207792
     0.000000000  0.000000000  0.744071244
     0.000000000  0.000000000  0.435613383
     0.500000000  0.500000000  0.452749931
     0.500000000  0.500000000  0.384203739
     0.000000000  0.000000000  0.298521000
     0.000000000  0.000000000  0.469886478
     0.500000000  0.500000000  0.247111357
     0.500000000  0.500000000  0.212838261
     0.500000000  0.500000000  0.692661600
     0.000000000  0.000000000  0.641251957
     0.500000000  0.500000000  0.589842313
     0.500000000  0.500000000  0.658388505
     0.500000000  0.500000000  0.829753983
     0.000000000  0.000000000  0.812617435
     0.000000000  0.000000000  0.229974809
     0.000000000  0.000000000  0.195701713
     0.000000000  0.000000000  0.675525052
     0.500000000  0.500000000  0.178565165
     0.500000000  0.500000000  0.624115409
     0.000000000  0.000000000  0.606978861
     0.000000000  0.000000000  0.264247904
     0.500000000  0.500000000  0.281384452
     0.500000000  0.500000000  0.735752096
     0.500000000  0.500000000  0.495840426
     0.000000000  0.000000000  0.478703878
     0.000000000  0.000000000  0.650069356
     0.000000000  0.000000000  0.581523165
     0.500000000  0.500000000  0.530113522
     0.000000000  0.000000000  0.512976974
     0.500000000  0.500000000  0.632932809
     0.000000000  0.000000000  0.615796261
     0.000000000  0.000000000  0.547250069
     0.000000000  0.000000000  0.684342452
     0.500000000  0.500000000  0.701479000
     0.500000000  0.500000000  0.598659713
     0.000000000  0.000000000  0.718615548
     0.500000000  0.500000000  0.564386617
     0.000000000  0.000000000  0.410157687
     0.000000000  0.000000000  0.307338400
     0.500000000  0.500000000  0.221655661
     0.000000000  0.000000000  0.273065304
     0.500000000  0.500000000  0.290201852
     0.500000000  0.500000000  0.804298287
     0.000000000  0.000000000  0.787161739
     0.000000000  0.000000000  0.204519113
     0.000000000  0.000000000  0.821434835
     0.500000000  0.500000000  0.838571383
     0.500000000  0.500000000  0.324474948
     0.000000000  0.000000000  0.341611495
     0.500000000  0.500000000  0.358748043
     0.500000000  0.500000000  0.187382565
     0.000000000  0.000000000  0.855707930
     0.000000000  0.000000000  0.375884591
     0.500000000  0.500000000  0.393021139
     0.500000000  0.500000000  0.770025191
     0.000000000  0.000000000  0.752888643
     0.500000000  0.500000000  0.667205904
     0.500000000  0.500000000  0.427294235
     0.000000000  0.000000000  0.444430782
     0.500000000  0.500000000  0.461567330
     0.000000000  0.000000000  0.238792208
     0.500000000  0.500000000  0.255928756
     0.500000000  0.500000000  0.717572460
     0.000000000  0.000000000  0.803255199
     0.000000000  0.000000000  0.734709007
     0.000000000  0.000000000  0.700435912
     0.500000000  0.500000000  0.683299364
     0.500000000  0.500000000  0.751845555
     0.000000000  0.000000000  0.768982103
     0.500000000  0.500000000  0.786118651
     0.500000000  0.500000000  0.649026268
     0.500000000  0.500000000  0.477660790
     0.500000000  0.500000000  0.614753173
     0.000000000  0.000000000  0.186339477
     0.500000000  0.500000000  0.169202929
     0.000000000  0.000000000  0.220612573
     0.500000000  0.500000000  0.203476025
     0.000000000  0.000000000  0.254885668
     0.500000000  0.500000000  0.237749120
     0.000000000  0.000000000  0.289158764
     0.500000000  0.500000000  0.272022216
     0.000000000  0.000000000  0.323431860
     0.500000000  0.500000000  0.306295312
     0.000000000  0.000000000  0.357704955
     0.500000000  0.500000000  0.340568407
     0.000000000  0.000000000  0.391978051
     0.500000000  0.500000000  0.374841503
     0.000000000  0.000000000  0.426251147
     0.500000000  0.500000000  0.409114599
     0.000000000  0.000000000  0.460524242
     0.500000000  0.500000000  0.443387694
     0.000000000  0.000000000  0.494797338
     0.000000000  0.000000000  0.837528294
     0.000000000  0.000000000  0.529070433
     0.500000000  0.500000000  0.511933886
     0.000000000  0.000000000  0.563343529
     0.500000000  0.500000000  0.546206981
     0.000000000  0.000000000  0.597616625
     0.500000000  0.500000000  0.580480077
     0.000000000  0.000000000  0.631889720
     0.000000000  0.000000000  0.666162816
     0.500000000  0.500000000  0.820391747

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120

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

 
 
 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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.008071431     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.008071431

  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
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      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=  12669
   dimension x,y,z NGX =    40 NGY =   48 NGZ = 1250
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 2500
   support grid    NGXF=    80 NGYF=   96 NGZF= 2500
   ions per type =              40  40  40
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.77 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 33.55 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.   9.83 11.64303.06*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=  -0.369E-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.               =      19.74       133.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.904940  1.710089 11.142044  0.818917
  Thomas-Fermi vector in A             =   2.028448
 
 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 :     2368.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000123.893769993     0.000000000  0.000000000  0.008071431

  length of vectors
     4.018630062  4.756604528123.893769993     0.248841019  0.210234001  0.008071431


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2368.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000123.893769993     0.000000000  0.000000000  0.008071431

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.84689053
   0.00000000  0.00000000  0.57270577
   0.50000000  0.50000000  0.48702303
   0.50000000  0.50000000  0.79548089
   0.00000000  0.00000000  0.77834434
   0.00000000  0.00000000  0.33279410
   0.50000000  0.50000000  0.34993064
   0.50000000  0.50000000  0.55556922
   0.00000000  0.00000000  0.53843267
   0.00000000  0.00000000  0.70979815
   0.50000000  0.50000000  0.31565755
   0.00000000  0.00000000  0.36706719
   0.50000000  0.50000000  0.72693470
   0.50000000  0.50000000  0.52129612
   0.00000000  0.00000000  0.40134029
   0.50000000  0.50000000  0.41847683
   0.00000000  0.00000000  0.50415957
   0.50000000  0.50000000  0.76120779
   0.00000000  0.00000000  0.74407124
   0.00000000  0.00000000  0.43561338
   0.50000000  0.50000000  0.45274993
   0.50000000  0.50000000  0.38420374
   0.00000000  0.00000000  0.29852100
   0.00000000  0.00000000  0.46988648
   0.50000000  0.50000000  0.24711136
   0.50000000  0.50000000  0.21283826
   0.50000000  0.50000000  0.69266160
   0.00000000  0.00000000  0.64125196
   0.50000000  0.50000000  0.58984231
   0.50000000  0.50000000  0.65838850
   0.50000000  0.50000000  0.82975398
   0.00000000  0.00000000  0.81261743
   0.00000000  0.00000000  0.22997481
   0.00000000  0.00000000  0.19570171
   0.00000000  0.00000000  0.67552505
   0.50000000  0.50000000  0.17856517
   0.50000000  0.50000000  0.62411541
   0.00000000  0.00000000  0.60697886
   0.00000000  0.00000000  0.26424790
   0.50000000  0.50000000  0.28138445
   0.50000000  0.50000000  0.73575210
   0.50000000  0.50000000  0.49584043
   0.00000000  0.00000000  0.47870388
   0.00000000  0.00000000  0.65006936
   0.00000000  0.00000000  0.58152317
   0.50000000  0.50000000  0.53011352
   0.00000000  0.00000000  0.51297697
   0.50000000  0.50000000  0.63293281
   0.00000000  0.00000000  0.61579626
   0.00000000  0.00000000  0.54725007
   0.00000000  0.00000000  0.68434245
   0.50000000  0.50000000  0.70147900
   0.50000000  0.50000000  0.59865971
   0.00000000  0.00000000  0.71861555
   0.50000000  0.50000000  0.56438662
   0.00000000  0.00000000  0.41015769
   0.00000000  0.00000000  0.30733840
   0.50000000  0.50000000  0.22165566
   0.00000000  0.00000000  0.27306530
   0.50000000  0.50000000  0.29020185
   0.50000000  0.50000000  0.80429829
   0.00000000  0.00000000  0.78716174
   0.00000000  0.00000000  0.20451911
   0.00000000  0.00000000  0.82143483
   0.50000000  0.50000000  0.83857138
   0.50000000  0.50000000  0.32447495
   0.00000000  0.00000000  0.34161150
   0.50000000  0.50000000  0.35874804
   0.50000000  0.50000000  0.18738257
   0.00000000  0.00000000  0.85570793
   0.00000000  0.00000000  0.37588459
   0.50000000  0.50000000  0.39302114
   0.50000000  0.50000000  0.77002519
   0.00000000  0.00000000  0.75288864
   0.50000000  0.50000000  0.66720590
   0.50000000  0.50000000  0.42729423
   0.00000000  0.00000000  0.44443078
   0.50000000  0.50000000  0.46156733
   0.00000000  0.00000000  0.23879221
   0.50000000  0.50000000  0.25592876
   0.50000000  0.50000000  0.71757246
   0.00000000  0.00000000  0.80325520
   0.00000000  0.00000000  0.73470901
   0.00000000  0.00000000  0.70043591
   0.50000000  0.50000000  0.68329936
   0.50000000  0.50000000  0.75184556
   0.00000000  0.00000000  0.76898210
   0.50000000  0.50000000  0.78611865
   0.50000000  0.50000000  0.64902627
   0.50000000  0.50000000  0.47766079
   0.50000000  0.50000000  0.61475317
   0.00000000  0.00000000  0.18633948
   0.50000000  0.50000000  0.16920293
   0.00000000  0.00000000  0.22061257
   0.50000000  0.50000000  0.20347602
   0.00000000  0.00000000  0.25488567
   0.50000000  0.50000000  0.23774912
   0.00000000  0.00000000  0.28915876
   0.50000000  0.50000000  0.27202222
   0.00000000  0.00000000  0.32343186
   0.50000000  0.50000000  0.30629531
   0.00000000  0.00000000  0.35770496
   0.50000000  0.50000000  0.34056841
   0.00000000  0.00000000  0.39197805
   0.50000000  0.50000000  0.37484150
   0.00000000  0.00000000  0.42625115
   0.50000000  0.50000000  0.40911460
   0.00000000  0.00000000  0.46052424
   0.50000000  0.50000000  0.44338769
   0.00000000  0.00000000  0.49479734
   0.00000000  0.00000000  0.83752829
   0.00000000  0.00000000  0.52907043
   0.50000000  0.50000000  0.51193389
   0.00000000  0.00000000  0.56334353
   0.50000000  0.50000000  0.54620698
   0.00000000  0.00000000  0.59761662
   0.50000000  0.50000000  0.58048008
   0.00000000  0.00000000  0.63188972
   0.00000000  0.00000000  0.66616282
   0.50000000  0.50000000  0.82039175
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000104.92446061
   0.00000000  0.00000000 70.95467637
   2.00931503  2.37830226 60.33911879
   2.00931503  2.37830226 98.55512607
   0.00000000  0.00000000 96.43201455
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 43.35422667
   2.00931503  2.37830226 68.83156485
   0.00000000  0.00000000 66.70845334
   0.00000000  0.00000000 87.93956849
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 90.06268001
   2.00931503  2.37830226 64.58534182
   0.00000000  0.00000000 49.72356122
   2.00931503  2.37830226 51.84667273
   0.00000000  0.00000000 62.46223031
   2.00931503  2.37830226 94.30890304
   0.00000000  0.00000000 92.18579152
   0.00000000  0.00000000 53.96978425
   2.00931503  2.37830226 56.09289576
   2.00931503  2.37830226 47.60044970
   0.00000000  0.00000000 36.98489212
   0.00000000  0.00000000 58.21600728
   2.00931503  2.37830226 30.61555758
   2.00931503  2.37830226 26.36933455
   2.00931503  2.37830226 85.81645698
   0.00000000  0.00000000 79.44712243
   2.00931503  2.37830226 73.07778788
   2.00931503  2.37830226 81.57023395
   2.00931503  2.37830226102.80134910
   0.00000000  0.00000000100.67823758
   0.00000000  0.00000000 28.49244606
   0.00000000  0.00000000 24.24622303
   0.00000000  0.00000000 83.69334546
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 77.32401091
   0.00000000  0.00000000 75.20089940
   0.00000000  0.00000000 32.73866909
   2.00931503  2.37830226 34.86178061
   2.00931503  2.37830226 91.15510090
   2.00931503  2.37830226 61.43153969
   0.00000000  0.00000000 59.30842817
   0.00000000  0.00000000 80.53954332
   0.00000000  0.00000000 72.04709726
   2.00931503  2.37830226 65.67776272
   0.00000000  0.00000000 63.55465120
   2.00931503  2.37830226 78.41643181
   0.00000000  0.00000000 76.29332029
   0.00000000  0.00000000 67.80087423
   0.00000000  0.00000000 84.78576635
   2.00931503  2.37830226 86.90887787
   2.00931503  2.37830226 74.17020878
   0.00000000  0.00000000 89.03198939
   2.00931503  2.37830226 69.92398575
   0.00000000  0.00000000 50.81598211
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 33.83108999
   2.00931503  2.37830226 35.95420150
   2.00931503  2.37830226 99.64754696
   0.00000000  0.00000000 97.52443545
   0.00000000  0.00000000 25.33864392
   0.00000000  0.00000000101.77065848
   2.00931503  2.37830226103.89376999
   2.00931503  2.37830226 40.20042453
   0.00000000  0.00000000 42.32353605
   2.00931503  2.37830226 44.44664756
   2.00931503  2.37830226 23.21553241
   0.00000000  0.00000000106.01688151
   0.00000000  0.00000000 46.56975908
   2.00931503  2.37830226 48.69287059
   2.00931503  2.37830226 95.40132393
   0.00000000  0.00000000 93.27821242
   2.00931503  2.37830226 82.66265484
   2.00931503  2.37830226 52.93909362
   0.00000000  0.00000000 55.06220514
   2.00931503  2.37830226 57.18531666
   0.00000000  0.00000000 29.58486696
   2.00931503  2.37830226 31.70797847
   2.00931503  2.37830226 88.90275727
   0.00000000  0.00000000 99.51831484
   0.00000000  0.00000000 91.02586878
   0.00000000  0.00000000 86.77964575
   2.00931503  2.37830226 84.65653424
   2.00931503  2.37830226 93.14898030
   0.00000000  0.00000000 95.27209181
   2.00931503  2.37830226 97.39520333
   2.00931503  2.37830226 80.41031121
   2.00931503  2.37830226 59.17919605
   2.00931503  2.37830226 76.16408817
   0.00000000  0.00000000 23.08630029
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 35.82496938
   2.00931503  2.37830226 33.70185787
   0.00000000  0.00000000 40.07119241
   2.00931503  2.37830226 37.94808090
   0.00000000  0.00000000 44.31741544
   2.00931503  2.37830226 42.19430393
   0.00000000  0.00000000 48.56363848
   2.00931503  2.37830226 46.44052696
   0.00000000  0.00000000 52.80986151
   2.00931503  2.37830226 50.68674999
   0.00000000  0.00000000 57.05608454
   2.00931503  2.37830226 54.93297302
   0.00000000  0.00000000 61.30230757
   0.00000000  0.00000000103.76453787
   0.00000000  0.00000000 65.54853060
   2.00931503  2.37830226 63.42541908
   0.00000000  0.00000000 69.79475363
   2.00931503  2.37830226 67.67164211
   0.00000000  0.00000000 74.04097666
   2.00931503  2.37830226 71.91786514
   0.00000000  0.00000000 78.28719969
   0.00000000  0.00000000 82.53342272
   2.00931503  2.37830226101.64142636
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  145291
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  145186
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  145452
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  145041
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  145168
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  145416
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  145080
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  144972
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  145188

 maximum and minimum number of plane-waves per node :     36406    36211

 maximum number of plane-waves:    145452
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  303
   IXMIN=  -10   IYMIN=  -12   IZMIN= -303


 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   669087. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     132568. kBytes
   fftplans  :      58184. kBytes
   grid      :     100853. kBytes
   one-center:         92. kBytes
   wavefun   :     347390. kBytes
 
     INWAV:  cpu time     16.3501: real time     16.4520
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =607
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 265259 points

 initial charge density was supplied:
 number of electron     400.0000014 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          876 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x21

    FEWALD:  cpu time      0.0077: real time      0.0077


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




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


    POTLOK:  cpu time      0.8840: real time      0.8892
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    235.4310: real time    237.4688
       DOS:  cpu time      0.0024: real time      0.0026
    CHARGE:  cpu time      5.3520: real time      5.3868
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time    241.7141: real time    243.7925

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) :-0.7960878E+03  (-0.1487497E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8000616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994085 electrons x Angstroem
 Tr[quadrupol]     -1889.922831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037754 eV
 added-field ion interaction         33.608677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36497E-01    rms(broyden)= 0.36496E-01
  rms(prec ) = 0.44185E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36585961
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.68659342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07152287
  PAW double counting   =     36088.26549778   -36171.54355641
  entropy T*S    EENTRO =        -0.00893390
  eigenvalues    EBANDS =     -4231.54234652
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08777819 eV

  energy without entropy =     -796.07884429  energy(sigma->0) =     -796.08331124


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




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


    POTLOK:  cpu time      0.8837: real time      0.8895
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    298.6671: real time    301.1674
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      5.3064: real time      5.3425
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time    304.9006: real time    307.4430

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) :-0.3235103E+00  (-0.1529763E-01)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8331792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.916593 electrons x Angstroem
 Tr[quadrupol]     -1889.629397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032097 eV
 added-field ion interaction         30.988794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17129E+00    rms(broyden)= 0.17129E+00
  rms(prec ) = 0.20595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.1602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       331.75163254
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779033.78720958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.01617486
  PAW double counting   =     36084.58999575   -36167.86262943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4231.11002439
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.41128846 eV

  energy without entropy =     -796.41128846  energy(sigma->0) =     -796.41128846


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




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


    POTLOK:  cpu time      0.8823: real time      0.8875
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    281.9226: real time    284.2775
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.3116: real time      5.3471
    MIXING:  cpu time      0.0293: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time    288.1569: real time    290.5525

 eigenvalue-minimisations  :  7040
 total energy-change (2. order) : 0.2947105E+00  (-0.1033278E-02)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8192354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.975861 electrons x Angstroem
 Tr[quadrupol]     -1889.805734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036382 eV
 added-field ion interaction         32.992567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10253E+00    rms(broyden)= 0.10253E+00
  rms(prec ) = 0.12542E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1707
  0.1707  0.1707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.75112076
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.05064109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07069349
  PAW double counting   =     36087.53756658   -36170.81521016
  entropy T*S    EENTRO =        -0.00247407
  eigenvalues    EBANDS =     -4231.59840522
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.11657794 eV

  energy without entropy =     -796.11410387  energy(sigma->0) =     -796.11534090


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




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


    POTLOK:  cpu time      0.8697: real time      0.8749
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    260.1657: real time    262.3417
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.3011: real time      5.3356
    MIXING:  cpu time      0.0290: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time    266.3760: real time    268.5918

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.2211393E-01  (-0.2693405E-03)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8114716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.985003 electrons x Angstroem
 Tr[quadrupol]     -1889.834783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037067 eV
 added-field ion interaction         33.301654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41238E-01    rms(broyden)= 0.41237E-01
  rms(prec ) = 0.51702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3035
  0.4554  0.2276  0.2276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.05952297
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.16884241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07351531
  PAW double counting   =     36087.97482405   -36171.25237772
  entropy T*S    EENTRO =        -0.00434214
  eigenvalues    EBANDS =     -4231.76753586
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09446401 eV

  energy without entropy =     -796.09012188  energy(sigma->0) =     -796.09229294


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




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


    POTLOK:  cpu time      0.8711: real time      0.8763
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    276.9489: real time    279.6297
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.3359: real time      5.3706
    MIXING:  cpu time      0.0309: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time    283.1975: real time    285.9185

 eigenvalue-minimisations  :  6856
 total energy-change (2. order) : 0.6602194E-03  (-0.3339507E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.7868399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996093 electrons x Angstroem
 Tr[quadrupol]     -1889.905732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037906 eV
 added-field ion interaction         33.676566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13739E+00    rms(broyden)= 0.13739E+00
  rms(prec ) = 0.17018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3956
  1.0055  0.2062  0.2062  0.1644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.43359570
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.69487332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08153470
  PAW double counting   =     36088.73995208   -36172.01783769
  entropy T*S    EENTRO =        -0.00975181
  eigenvalues    EBANDS =     -4231.61719523
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09380379 eV

  energy without entropy =     -796.08405198  energy(sigma->0) =     -796.08892789


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




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


    POTLOK:  cpu time      0.8762: real time      0.8812
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    255.9680: real time    258.1630
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.2951: real time      5.3295
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time    262.1837: real time    264.4185

 eigenvalue-minimisations  :  6208
 total energy-change (2. order) :-0.1070554E-01  (-0.1296066E-01)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8166577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.980737 electrons x Angstroem
 Tr[quadrupol]     -1889.847327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036747 eV
 added-field ion interaction         33.157401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93906E-01    rms(broyden)= 0.93904E-01
  rms(prec ) = 0.11590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4499
  1.2297  0.4748  0.1917  0.1917  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.91559002
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.50919414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08214007
  PAW double counting   =     36088.38292046   -36171.66152295
  entropy T*S    EENTRO =        -0.00312077
  eigenvalues    EBANDS =     -4231.30209381
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10450933 eV

  energy without entropy =     -796.10138856  energy(sigma->0) =     -796.10294895


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




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


    POTLOK:  cpu time      0.8742: real time      0.8795
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    221.9395: real time    223.8039
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.2937: real time      5.3393
    MIXING:  cpu time      0.0318: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    228.1494: real time    230.0648

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) : 0.9168898E-02  (-0.2172428E-04)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8114365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.985566 electrons x Angstroem
 Tr[quadrupol]     -1889.875900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037109 eV
 added-field ion interaction         33.320673 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46312E-01    rms(broyden)= 0.46312E-01
  rms(prec ) = 0.57201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  1.4760  0.5476  0.5476  0.1895  0.1895  0.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.07849936
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.69795260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08319501
  PAW double counting   =     36088.72729575   -36172.00534931
  entropy T*S    EENTRO =        -0.00452987
  eigenvalues    EBANDS =     -4231.26727056
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09534044 eV

  energy without entropy =     -796.09081057  energy(sigma->0) =     -796.09307550


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




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


    POTLOK:  cpu time      0.8668: real time      0.8731
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    235.2234: real time    237.3867
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.3052: real time      5.3426
    MIXING:  cpu time      0.0315: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time    241.4378: real time    243.6449

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) : 0.3784288E-02  (-0.9373817E-05)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8108848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.988518 electrons x Angstroem
 Tr[quadrupol]     -1889.900275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037332 eV
 added-field ion interaction         33.420488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41155E-01    rms(broyden)= 0.41155E-01
  rms(prec ) = 0.51207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  1.1762  1.1762  0.5902  0.5902  0.1903  0.1903  0.1650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.17809213
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.89533842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08499520
  PAW double counting   =     36089.00157016   -36172.27954950
  entropy T*S    EENTRO =        -0.00428852
  eigenvalues    EBANDS =     -4231.16780898
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.09155615 eV

  energy without entropy =     -796.08726763  energy(sigma->0) =     -796.08941189


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




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


    POTLOK:  cpu time      0.8685: real time      0.8739
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    256.5441: real time    258.6519
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      5.3379: real time      5.3732
    MIXING:  cpu time      0.0342: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time    262.7958: real time    264.9444

 eigenvalue-minimisations  :  6280
 total energy-change (2. order) : 0.4112707E-02  (-0.3955649E-05)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8071612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.992487 electrons x Angstroem
 Tr[quadrupol]     -1889.936634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037632 eV
 added-field ion interaction         33.554657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21353E-01    rms(broyden)= 0.21353E-01
  rms(prec ) = 0.26480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5153
  1.1191  0.8267  0.8267  0.1905  0.1905  0.1653  0.4017  0.4017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.31196027
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779036.18224526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08736754
  PAW double counting   =     36089.21806185   -36172.49593668
  entropy T*S    EENTRO =        -0.00583891
  eigenvalues    EBANDS =     -4231.01158404
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08744344 eV

  energy without entropy =     -796.08160454  energy(sigma->0) =     -796.08452399


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




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


    POTLOK:  cpu time      0.8660: real time      0.8716
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    215.7720: real time    217.5429
       DOS:  cpu time      0.0058: real time      0.0108
    CHARGE:  cpu time      5.2912: real time      5.3263
    MIXING:  cpu time      0.0329: real time      0.0331
    --------------------------------------------
      LOOP:  cpu time    221.9790: real time    223.7957

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.7128934E-03  (-0.3457715E-05)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8093982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.991493 electrons x Angstroem
 Tr[quadrupol]     -1889.924939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037557 eV
 added-field ion interaction         33.521062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32410E-01    rms(broyden)= 0.32410E-01
  rms(prec ) = 0.40482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  1.3260  1.2268  1.2268  0.1903  0.1903  0.1650  0.4827  0.4827  0.4928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.27844149
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779036.05531638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08469887
  PAW double counting   =     36089.04944367   -36172.32708662
  entropy T*S    EENTRO =        -0.00508155
  eigenvalues    EBANDS =     -4231.10402760
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08815633 eV

  energy without entropy =     -796.08307478  energy(sigma->0) =     -796.08561556


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




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


    POTLOK:  cpu time      0.8666: real time      0.8722
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    219.7398: real time    221.5755
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.3040: real time      5.3465
    MIXING:  cpu time      0.0342: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time    225.9552: real time    227.8391

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.1034733E-02  (-0.1367968E-05)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8023551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994039 electrons x Angstroem
 Tr[quadrupol]     -1889.946499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037750 eV
 added-field ion interaction         33.607127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13026E-01    rms(broyden)= 0.13025E-01
  rms(prec ) = 0.15795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6463
  1.2875  1.2875  1.2426  0.7150  0.5628  0.5628  0.1903  0.1903  0.1650  0.2589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36431268
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779036.19897278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08412008
  PAW double counting   =     36089.15864101   -36172.43610859
  entropy T*S    EENTRO =        -0.00761114
  eigenvalues    EBANDS =     -4231.04227466
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08712160 eV

  energy without entropy =     -796.07951046  energy(sigma->0) =     -796.08331603


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




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


    POTLOK:  cpu time      0.8665: real time      0.8716
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    195.8974: real time    197.5655
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.3163: real time      5.3506
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time    202.1251: real time    203.8328

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.1516039E-02  (-0.4458847E-05)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8102438 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.991138 electrons x Angstroem
 Tr[quadrupol]     -1889.922219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037530 eV
 added-field ion interaction         33.509060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36651E-01    rms(broyden)= 0.36650E-01
  rms(prec ) = 0.45631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  1.5570  1.3873  1.3873  0.7757  0.7757  0.5095  0.5095  0.1903  0.1903  0.1650
  0.2743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.26646545
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.98874244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08038630
  PAW double counting   =     36088.88772398   -36172.16502373
  entropy T*S    EENTRO =        -0.00479371
  eigenvalues    EBANDS =     -4231.15542528
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08863764 eV

  energy without entropy =     -796.08384393  energy(sigma->0) =     -796.08624078


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




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


    POTLOK:  cpu time      0.8651: real time      0.8701
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    193.8774: real time    195.4853
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.3337: real time      5.3708
    MIXING:  cpu time      0.0362: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time    200.1225: real time    201.7728

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.1596961E-02  (-0.9696971E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8051190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993452 electrons x Angstroem
 Tr[quadrupol]     -1889.938925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037706 eV
 added-field ion interaction         33.587277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65524E-02    rms(broyden)= 0.65519E-02
  rms(prec ) = 0.76542E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  1.7366  1.7366  1.5732  0.8877  0.8877  0.5910  0.5472  0.5472  0.1903  0.1903
  0.1650  0.2556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.34450762
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779036.11162549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.08057476
  PAW double counting   =     36088.90452251   -36172.18158495
  entropy T*S    EENTRO =        -0.00685685
  eigenvalues    EBANDS =     -4231.10735006
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08704068 eV

  energy without entropy =     -796.08018382  energy(sigma->0) =     -796.08361225


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




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


    POTLOK:  cpu time      0.8703: real time      0.8768
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    204.2147: real time    206.4466
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.3310: real time      5.3660
    MIXING:  cpu time      0.0358: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time    210.4623: real time    212.7360

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.2117150E-04  (-0.6893094E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8042310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993640 electrons x Angstroem
 Tr[quadrupol]     -1889.931632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037720 eV
 added-field ion interaction         33.593647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36788E-02    rms(broyden)= 0.36786E-02
  rms(prec ) = 0.38104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.9337  1.9337  1.5267  0.8948  0.8948  0.1903  0.1903  0.5455  0.5455  0.5160
  0.1650  0.4113  0.2682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35086297
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779036.03839744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07942817
  PAW double counting   =     36088.79585430   -36172.07278368
  entropy T*S    EENTRO =        -0.00721122
  eigenvalues    EBANDS =     -4231.18554440
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08701951 eV

  energy without entropy =     -796.07980829  energy(sigma->0) =     -796.08341390


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




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


    POTLOK:  cpu time      0.8629: real time      0.8687
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    181.4282: real time    182.9153
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.3109: real time      5.3467
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time    187.6489: real time    189.1781

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.1313339E-05  (-0.3390853E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8048853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993429 electrons x Angstroem
 Tr[quadrupol]     -1889.920878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037704 eV
 added-field ion interaction         33.586498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42918E-02    rms(broyden)= 0.42918E-02
  rms(prec ) = 0.48400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8638
  2.3137  2.3137  1.5928  0.9633  0.9633  0.7282  0.7282  0.5995  0.5426  0.5426
  0.1903  0.1903  0.1650  0.2603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.34372988
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.94574190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07840148
  PAW double counting   =     36088.67529246   -36171.95213346
  entropy T*S    EENTRO =        -0.00702892
  eigenvalues    EBANDS =     -4231.27031215
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08702082 eV

  energy without entropy =     -796.07999190  energy(sigma->0) =     -796.08350636


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




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


    POTLOK:  cpu time      0.8627: real time      0.8679
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    179.1726: real time    180.6314
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.2867: real time      5.3292
    MIXING:  cpu time      0.0386: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time    185.3707: real time    186.8775

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.3637246E-04  (-0.3487190E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8031868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993811 electrons x Angstroem
 Tr[quadrupol]     -1889.905899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037733 eV
 added-field ion interaction         33.599432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96388E-02    rms(broyden)= 0.96387E-02
  rms(prec ) = 0.11836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8867
  2.3568  2.3568  1.5373  1.1421  1.1421  0.8657  0.8657  0.5666  0.5666  0.5467
  0.5467  0.1903  0.1903  0.1650  0.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35663540
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.81662755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07706904
  PAW double counting   =     36088.57856036   -36171.85523713
  entropy T*S    EENTRO =        -0.00766705
  eigenvalues    EBANDS =     -4231.41056206
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08705719 eV

  energy without entropy =     -796.07939015  energy(sigma->0) =     -796.08322367


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




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


    POTLOK:  cpu time      0.8603: real time      0.8656
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    180.8807: real time    182.4190
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.3056: real time      5.3410
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time    187.0967: real time    188.6761

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.3144854E-04  (-0.2990298E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8028017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993917 electrons x Angstroem
 Tr[quadrupol]     -1889.900908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037741 eV
 added-field ion interaction         33.602999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12413E-01    rms(broyden)= 0.12413E-01
  rms(prec ) = 0.15339E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9012
  2.6667  2.6667  1.3403  1.3092  1.3092  0.8738  0.8738  0.1903  0.1903  0.5656
  0.5656  0.5371  0.5371  0.1650  0.2605  0.3681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36019384
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.78187861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07688250
  PAW double counting   =     36088.57140299   -36171.84805343
  entropy T*S    EENTRO =        -0.00780646
  eigenvalues    EBANDS =     -4231.44860125
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08708864 eV

  energy without entropy =     -796.07928218  energy(sigma->0) =     -796.08318541


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




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


    POTLOK:  cpu time      0.8605: real time      0.8657
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    161.5301: real time    162.8651
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.3123: real time      5.3465
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    167.7532: real time    169.1279

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3856559E-04  (-0.4352899E-07)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8033412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993790 electrons x Angstroem
 Tr[quadrupol]     -1889.892799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037731 eV
 added-field ion interaction         33.598721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87023E-02    rms(broyden)= 0.87023E-02
  rms(prec ) = 0.10711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9996
  3.1498  3.1498  1.8882  1.2504  1.2504  0.8504  0.8504  0.1903  0.1903  0.7314
  0.7314  0.6074  0.6074  0.5595  0.5595  0.1650  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35592535
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.72652536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07671178
  PAW double counting   =     36088.54302479   -36171.81965120
  entropy T*S    EENTRO =        -0.00764223
  eigenvalues    EBANDS =     -4231.49966500
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08705008 eV

  energy without entropy =     -796.07940785  energy(sigma->0) =     -796.08322896


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




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


    POTLOK:  cpu time      0.8637: real time      0.8688
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    170.8034: real time    172.2034
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.3363: real time      5.3706
    MIXING:  cpu time      0.0422: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time    177.0557: real time    178.4955

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.2414644E-04  (-0.1581171E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8038898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993677 electrons x Angstroem
 Tr[quadrupol]     -1889.875945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037723 eV
 added-field ion interaction         33.594912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51004E-02    rms(broyden)= 0.51004E-02
  rms(prec ) = 0.62189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0785
  3.6409  3.6409  2.3034  1.3135  1.3135  0.9544  0.9544  0.7933  0.7933  0.1903
  0.1903  0.6120  0.6120  0.5489  0.5489  0.5779  0.1650  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35212508
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.61051408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07624146
  PAW double counting   =     36088.51775684   -36171.79433586
  entropy T*S    EENTRO =        -0.00748295
  eigenvalues    EBANDS =     -4231.61158821
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08702593 eV

  energy without entropy =     -796.07954298  energy(sigma->0) =     -796.08328445


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




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


    POTLOK:  cpu time      1.3496: real time      1.3563
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    174.7746: real time    176.2574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.3089: real time      5.3443
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    181.4858: real time    183.0110

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.4413266E-04  (-0.2552562E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8031356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993904 electrons x Angstroem
 Tr[quadrupol]     -1889.854563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037740 eV
 added-field ion interaction         33.602570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10334E-01    rms(broyden)= 0.10334E-01
  rms(prec ) = 0.12829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  3.8293  3.8293  2.6164  1.6769  1.2177  1.2177  0.7909  0.7909  0.1903  0.1903
  0.6135  0.6135  0.7215  0.7215  0.6270  0.5524  0.5524  0.1650  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35976641
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.47036704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07600059
  PAW double counting   =     36088.52914573   -36171.80569481
  entropy T*S    EENTRO =        -0.00775228
  eigenvalues    EBANDS =     -4231.75894045
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08707006 eV

  energy without entropy =     -796.07931778  energy(sigma->0) =     -796.08319392


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




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


    POTLOK:  cpu time      0.8626: real time      0.8676
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    176.0722: real time    177.5371
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.3089: real time      5.3477
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time    182.2991: real time    183.8081

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.3566848E-04  (-0.1687060E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8037899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993809 electrons x Angstroem
 Tr[quadrupol]     -1889.836053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037733 eV
 added-field ion interaction         33.599373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58121E-02    rms(broyden)= 0.58121E-02
  rms(prec ) = 0.72132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  4.0426  4.0426  2.6453  1.4732  1.4732  1.3498  0.8291  0.8291  0.1903  0.1903
  0.8130  0.7486  0.7486  0.6040  0.6040  0.1650  0.5541  0.5541  0.5500  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35657646
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.35520837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07588741
  PAW double counting   =     36088.53686640   -36171.81342470
  entropy T*S    EENTRO =        -0.00754711
  eigenvalues    EBANDS =     -4231.87095626
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08703439 eV

  energy without entropy =     -796.07948729  energy(sigma->0) =     -796.08326084


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




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


    POTLOK:  cpu time      0.8620: real time      0.8673
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    168.6218: real time    170.0544
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.2617: real time      5.3083
    MIXING:  cpu time      0.0453: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time    174.8009: real time    176.2858

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4776630E-05  (-0.7126825E-07)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8039445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993824 electrons x Angstroem
 Tr[quadrupol]     -1889.821587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037734 eV
 added-field ion interaction         33.599851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48074E-02    rms(broyden)= 0.48074E-02
  rms(prec ) = 0.59692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1838
  4.4291  4.4291  2.1869  2.1869  2.0166  1.0084  1.0084  0.7974  0.7974  0.1903
  0.1903  0.8335  0.6183  0.6183  0.6904  0.6904  0.6399  0.5512  0.5512  0.1650
  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35705372
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.26469284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07573424
  PAW double counting   =     36088.54958475   -36171.82615321
  entropy T*S    EENTRO =        -0.00750475
  eigenvalues    EBANDS =     -4231.96182332
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08702962 eV

  energy without entropy =     -796.07952487  energy(sigma->0) =     -796.08327724


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




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


    POTLOK:  cpu time      0.8612: real time      0.8680
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    169.9396: real time    171.3837
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.2986: real time      5.3339
    MIXING:  cpu time      0.0478: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time    176.1574: real time    177.6440

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.1030286E-04  (-0.1549136E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8044317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993800 electrons x Angstroem
 Tr[quadrupol]     -1889.795904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037732 eV
 added-field ion interaction         33.599045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15962E-02    rms(broyden)= 0.15962E-02
  rms(prec ) = 0.19683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2449
  6.3488  3.1212  3.1212  2.5886  1.5179  0.9975  0.9975  1.0882  0.7677  0.7677
  0.1903  0.1903  0.8400  0.8400  0.1650  0.6214  0.6214  0.6787  0.5523  0.5523
  0.5586  0.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35624944
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.10417040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07544778
  PAW double counting   =     36088.56188432   -36171.83847684
  entropy T*S    EENTRO =        -0.00735296
  eigenvalues    EBANDS =     -4232.12137243
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08701931 eV

  energy without entropy =     -796.07966635  energy(sigma->0) =     -796.08334283


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




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


    POTLOK:  cpu time      0.8629: real time      0.8723
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    164.8748: real time    166.2664
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time    165.7482: real time    167.1493

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2017332E-06  (-0.8673399E-07)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8044317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993872 electrons x Angstroem
 Tr[quadrupol]     -1889.777785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037737 eV
 added-field ion interaction         33.601502 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35870058
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779034.99077246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07525356
  PAW double counting   =     36088.56252461   -36171.83912211
  entropy T*S    EENTRO =        -0.00736848
  eigenvalues    EBANDS =     -4232.23700700
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08701952 eV

  energy without entropy =     -796.07965103  energy(sigma->0) =     -796.08333527


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




 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 -61.1672       2 -58.4443       3 -57.6152       4 -60.6180       5 -60.4341
       6 -56.1212       7 -56.2876       8 -58.2782       9 -58.1123      10 -59.7730
      11 -55.9550      12 -56.4539      13 -59.9388      14 -57.9465      15 -56.7864
      16 -56.9524      17 -57.7808      18 -60.2707      19 -60.1044      20 -57.1183
      21 -57.2840      22 -56.6202      23 -55.7889      24 -57.4496      25 -55.2917
      26 -54.9564      27 -59.6071      28 -59.1089      29 -58.6104      30 -59.2750
      31 -61.3063      32 -60.7431      33 -55.1293      34 -54.7516      35 -59.4411
      36 -54.6779      37 -58.9427      38 -58.7766      39 -55.4576      40 -55.6230
      41 -43.6940      42 -41.3703      43 -41.2047      44 -42.8642      45 -42.1996
      46 -41.7016      47 -41.5359      48 -42.6981      49 -42.5320      50 -41.8675
      51 -43.1964      52 -43.3623      53 -42.3658      54 -43.5282      55 -42.0335
      56 -40.5417      57 -39.5442      58 -38.7118      59 -39.2125      60 -39.3782
      61 -44.3951      62 -44.1871      63 -38.5171      64 -44.4890      65 -45.2603
      66 -39.7104      67 -39.8766      68 -40.0430      69 -38.2636      70 -45.3909
      71 -40.2093      72 -40.3756      73 -44.0268      74 -43.8594      75 -43.0303
      76 -40.7077      77 -40.8735      78 -41.0392      79 -38.8830      80 -39.0467
      81 -73.5264      82 -74.3352      83 -73.6920      84 -73.3606      85 -73.1947
      86 -73.8581      87 -74.0223      88 -74.1998      89 -72.8626      90 -71.2029
      91 -72.5304      92 -68.3890      93 -68.2712      94 -68.7189      95 -68.5453
      96 -69.0454      97 -68.8793      98 -69.3766      99 -69.2107     100 -69.7089
     101 -69.5427     102 -70.0415     103 -69.8752     104 -70.3740     105 -70.2078
     106 -70.7059     107 -70.5401     108 -71.0373     109 -70.8717     110 -71.3684
     111 -74.6276     112 -71.6999     113 -71.5341     114 -72.0319     115 -71.8658
     116 -72.3642     117 -72.1980     118 -72.6965     119 -73.0287     120 -74.7583
 
 
 
 E-fermi :  -2.8425     XC(G=0):  -5.1864     alpha+bet : -3.5428

 Fermi energy:        -2.8424701110

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9637      2.00000
      2     -23.8219      2.00000
      3     -23.5189      2.00000
      4     -23.3527      2.00000
      5     -23.1826      2.00000
      6     -23.0163      2.00000
      7     -22.8505      2.00000
      8     -22.6848      2.00000
      9     -22.5190      2.00000
     10     -22.3531      2.00000
     11     -22.1871      2.00000
     12     -22.0210      2.00000
     13     -21.8549      2.00000
     14     -21.6888      2.00000
     15     -21.5226      2.00000
     16     -21.3564      2.00000
     17     -21.1903      2.00000
     18     -21.0243      2.00000
     19     -20.8583      2.00000
     20     -20.6925      2.00000
     21     -20.5268      2.00000
     22     -20.3612      2.00000
     23     -20.1957      2.00000
     24     -20.0301      2.00000
     25     -19.8643      2.00000
     26     -19.6985      2.00000
     27     -19.5324      2.00000
     28     -19.3662      2.00000
     29     -19.1999      2.00000
     30     -19.0336      2.00000
     31     -18.8673      2.00000
     32     -18.7010      2.00000
     33     -18.5350      2.00000
     34     -18.3691      2.00000
     35     -18.2036      2.00000
     36     -18.0381      2.00000
     37     -17.8734      2.00000
     38     -17.6993      2.00000
     39     -17.5063      2.00000
     40     -17.3556      2.00000
     41     -15.6603      2.00000
     42     -15.5953      2.00000
     43     -15.0869      2.00000
     44     -14.9612      2.00000
     45     -14.7332      2.00000
     46     -14.5788      2.00000
     47     -14.4026      2.00000
     48     -14.2386      2.00000
     49     -14.0718      2.00000
     50     -13.9060      2.00000
     51     -13.7400      2.00000
     52     -13.5740      2.00000
     53     -13.4079      2.00000
     54     -13.2418      2.00000
     55     -13.0756      2.00000
     56     -12.9095      2.00000
     57     -12.7434      2.00000
     58     -12.5773      2.00000
     59     -12.4114      2.00000
     60     -12.2455      2.00000
     61     -12.0798      2.00000
     62     -11.9141      2.00000
     63     -11.7485      2.00000
     64     -11.5828      2.00000
     65     -11.4171      2.00000
     66     -11.2513      2.00000
     67     -11.0853      2.00000
     68     -10.9192      2.00000
     69     -10.7529      2.00000
     70     -10.5867      2.00000
     71     -10.5587      2.00000
     72     -10.4204      2.00000
     73     -10.3485      2.00000
     74     -10.2941      2.00000
     75     -10.2542      2.00000
     76     -10.0881      2.00000
     77     -10.0160      2.00000
     78      -9.9254      2.00000
     79      -9.9220      2.00000
     80      -9.8512      2.00000
     81      -9.8232      2.00000
     82      -9.7560      2.00000
     83      -9.6148      2.00000
     84      -9.6128      2.00000
     85      -9.5884      2.00000
     86      -9.5551      2.00000
     87      -9.4395      2.00000
     88      -9.4120      2.00000
     89      -9.4023      2.00000
     90      -9.3815      2.00000
     91      -9.2662      2.00000
     92      -9.2316      2.00000
     93      -9.1904      2.00000
     94      -9.1515      2.00000
     95      -9.0982      2.00000
     96      -9.0020      2.00000
     97      -8.9732      2.00000
     98      -8.9685      2.00000
     99      -8.9316      2.00000
    100      -8.8285      2.00000
    101      -8.7994      2.00000
    102      -8.7654      2.00000
    103      -8.7320      2.00000
    104      -8.6604      2.00000
    105      -8.6324      2.00000
    106      -8.5994      2.00000
    107      -8.4940      2.00000
    108      -8.4664      2.00000
    109      -8.4334      2.00000
    110      -8.3280      2.00000
    111      -8.3006      2.00000
    112      -8.2673      2.00000
    113      -8.1621      2.00000
    114      -8.1347      2.00000
    115      -8.1012      2.00000
    116      -7.9961      2.00000
    117      -7.9687      2.00000
    118      -7.9351      2.00000
    119      -7.8300      2.00000
    120      -7.8027      2.00000
    121      -7.7691      2.00000
    122      -7.6639      2.00000
    123      -7.6366      2.00000
    124      -7.6031      2.00000
    125      -7.4978      2.00000
    126      -7.4705      2.00000
    127      -7.4371      2.00000
    128      -7.3318      2.00000
    129      -7.3043      2.00000
    130      -7.2712      2.00000
    131      -7.1658      2.00000
    132      -7.1382      2.00000
    133      -7.1054      2.00000
    134      -6.9998      2.00000
    135      -6.9721      2.00000
    136      -6.9396      2.00000
    137      -6.8339      2.00000
    138      -6.8061      2.00000
    139      -6.7739      2.00000
    140      -6.6681      2.00000
    141      -6.6402      2.00000
    142      -6.6081      2.00000
    143      -6.5023      2.00000
    144      -6.4744      2.00000
    145      -6.4423      2.00000
    146      -6.3365      2.00000
    147      -6.3086      2.00000
    148      -6.2764      2.00000
    149      -6.1707      2.00000
    150      -6.1430      2.00000
    151      -6.1105      2.00000
    152      -6.0049      2.00000
    153      -5.9773      2.00000
    154      -5.9445      2.00000
    155      -5.8390      2.00000
    156      -5.8116      2.00000
    157      -5.7784      2.00000
    158      -5.6731      2.00000
    159      -5.6459      2.00000
    160      -5.6123      2.00000
    161      -5.5071      2.00000
    162      -5.4800      2.00000
    163      -5.4460      2.00000
    164      -5.3411      2.00000
    165      -5.3139      2.00000
    166      -5.2796      2.00000
    167      -5.1750      2.00000
    168      -5.1478      2.00000
    169      -5.1125      2.00000
    170      -5.0089      2.00000
    171      -4.9816      2.00000
    172      -4.9431      2.00000
    173      -4.8428      2.00000
    174      -4.8153      2.00000
    175      -4.7716      2.00000
    176      -4.6767      2.00000
    177      -4.6491      2.00000
    178      -4.5852      2.00000
    179      -4.5104      2.00000
    180      -4.4829      2.00000
    181      -4.4009      2.00000
    182      -4.3422      2.00000
    183      -4.3169      2.00000
    184      -4.1675      2.00000
    185      -4.1555      2.00000
    186      -4.1510      2.00000
    187      -3.9843      2.00000
    188      -3.9788      2.00000
    189      -3.9452      2.00000
    190      -3.8131      2.00000
    191      -3.7700      2.00000
    192      -3.6285      2.00000
    193      -3.5338      2.00000
    194      -3.4525      2.00000
    195      -3.4215      2.00000
    196      -3.2591      2.00000
    197      -3.1692      2.00000
    198      -2.9806      2.00000
    199      -2.8544      1.60001
    200      -2.8161      0.06238
    201      -2.7737      0.00000
    202      -2.0902      0.00000
    203      -1.7069      0.00000
    204      -1.6459      0.00000
    205      -1.6064      0.00000
    206      -1.4095      0.00000
    207      -1.3724      0.00000
    208      -1.3409      0.00000
    209      -1.1724      0.00000
    210      -1.0524      0.00000
    211      -0.9745      0.00000
    212      -0.9449      0.00000
    213      -0.8492      0.00000
    214      -0.7337      0.00000
    215      -0.6375      0.00000
    216      -0.5333      0.00000
    217      -0.4483      0.00000
    218      -0.3733      0.00000
    219      -0.3430      0.00000
    220      -0.2656      0.00000
    221      -0.1609      0.00000
    222      -0.0911      0.00000
    223       0.0146      0.00000
    224       0.0790      0.00000
    225       0.1854      0.00000
    226       0.2465      0.00000
    227       0.3536      0.00000
    228       0.4130      0.00000
    229       0.4259      0.00000
    230       0.5204      0.00000
    231       0.5791      0.00000
    232       0.6788      0.00000
    233       0.6867      0.00000
    234       0.7452      0.00000
    235       0.8528      0.00000
    236       0.9113      0.00000
    237       1.0188      0.00000
    238       1.0715      0.00000
    239       1.0774      0.00000
    240       1.1847      0.00000
    241       1.2435      0.00000
    242       1.2804      0.00000
    243       1.3505      0.00000
    244       1.4095      0.00000
    245       1.4635      0.00000
    246       1.5164      0.00000
    247       1.5426      0.00000
    248       1.5755      0.00000
    249       1.6821      0.00000
    250       1.7029      0.00000
    251       1.7413      0.00000
    252       1.8479      0.00000
    253       1.8852      0.00000
    254       1.9071      0.00000
    255       2.0137      0.00000
    256       2.0633      0.00000
    257       2.0729      0.00000
    258       2.1796      0.00000
    259       2.2363      0.00000
    260       2.2386      0.00000
    261       2.3456      0.00000
    262       2.4043      0.00000
    263       2.4057      0.00000
    264       2.5116      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9405      2.00000
      2     -23.8230      2.00000
      3     -23.5036      2.00000
      4     -23.3449      2.00000
      5     -23.1730      2.00000
      6     -23.0072      2.00000
      7     -22.8414      2.00000
      8     -22.6757      2.00000
      9     -22.5099      2.00000
     10     -22.3440      2.00000
     11     -22.1780      2.00000
     12     -22.0119      2.00000
     13     -21.8458      2.00000
     14     -21.6796      2.00000
     15     -21.5135      2.00000
     16     -21.3473      2.00000
     17     -21.1812      2.00000
     18     -21.0151      2.00000
     19     -20.8492      2.00000
     20     -20.6834      2.00000
     21     -20.5177      2.00000
     22     -20.3521      2.00000
     23     -20.1866      2.00000
     24     -20.0210      2.00000
     25     -19.8552      2.00000
     26     -19.6893      2.00000
     27     -19.5233      2.00000
     28     -19.3571      2.00000
     29     -19.1908      2.00000
     30     -19.0244      2.00000
     31     -18.8581      2.00000
     32     -18.6919      2.00000
     33     -18.5258      2.00000
     34     -18.3599      2.00000
     35     -18.1945      2.00000
     36     -18.0288      2.00000
     37     -17.8648      2.00000
     38     -17.6912      2.00000
     39     -17.4975      2.00000
     40     -17.3556      2.00000
     41     -15.6380      2.00000
     42     -15.5832      2.00000
     43     -15.0738      2.00000
     44     -14.9491      2.00000
     45     -14.7207      2.00000
     46     -14.5666      2.00000
     47     -14.3904      2.00000
     48     -14.2264      2.00000
     49     -14.0595      2.00000
     50     -13.8938      2.00000
     51     -13.7278      2.00000
     52     -13.5618      2.00000
     53     -13.3957      2.00000
     54     -13.2296      2.00000
     55     -13.0634      2.00000
     56     -12.8973      2.00000
     57     -12.7312      2.00000
     58     -12.5651      2.00000
     59     -12.3992      2.00000
     60     -12.2333      2.00000
     61     -12.0676      2.00000
     62     -11.9019      2.00000
     63     -11.7363      2.00000
     64     -11.5706      2.00000
     65     -11.4049      2.00000
     66     -11.2391      2.00000
     67     -11.0731      2.00000
     68     -10.9070      2.00000
     69     -10.7407      2.00000
     70     -10.5745      2.00000
     71     -10.5695      2.00000
     72     -10.4082      2.00000
     73     -10.3993      2.00000
     74     -10.2420      2.00000
     75     -10.1936      2.00000
     76     -10.0759      2.00000
     77     -10.0506      2.00000
     78      -9.9597      2.00000
     79      -9.9098      2.00000
     80      -9.8672      2.00000
     81      -9.7750      2.00000
     82      -9.7438      2.00000
     83      -9.6658      2.00000
     84      -9.6432      2.00000
     85      -9.5762      2.00000
     86      -9.5756      2.00000
     87      -9.4769      2.00000
     88      -9.4420      2.00000
     89      -9.3997      2.00000
     90      -9.3577      2.00000
     91      -9.2995      2.00000
     92      -9.2238      2.00000
     93      -9.2194      2.00000
     94      -9.1553      2.00000
     95      -9.1340      2.00000
     96      -9.0435      2.00000
     97      -8.9788      2.00000
     98      -8.9662      2.00000
     99      -8.9604      2.00000
    100      -8.8759      2.00000
    101      -8.8099      2.00000
    102      -8.8004      2.00000
    103      -8.7212      2.00000
    104      -8.7090      2.00000
    105      -8.6434      2.00000
    106      -8.6342      2.00000
    107      -8.5432      2.00000
    108      -8.4775      2.00000
    109      -8.4682      2.00000
    110      -8.3773      2.00000
    111      -8.3116      2.00000
    112      -8.3021      2.00000
    113      -8.2114      2.00000
    114      -8.1456      2.00000
    115      -8.1360      2.00000
    116      -8.0455      2.00000
    117      -7.9796      2.00000
    118      -7.9700      2.00000
    119      -7.8794      2.00000
    120      -7.8135      2.00000
    121      -7.8039      2.00000
    122      -7.7133      2.00000
    123      -7.6474      2.00000
    124      -7.6379      2.00000
    125      -7.5472      2.00000
    126      -7.4813      2.00000
    127      -7.4719      2.00000
    128      -7.3810      2.00000
    129      -7.3152      2.00000
    130      -7.3060      2.00000
    131      -7.2149      2.00000
    132      -7.1491      2.00000
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    135      -6.9832      2.00000
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    138      -6.8173      2.00000
    139      -6.8087      2.00000
    140      -6.7169      2.00000
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    142      -6.6429      2.00000
    143      -6.5511      2.00000
    144      -6.4857      2.00000
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    146      -6.3853      2.00000
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    148      -6.3113      2.00000
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    150      -6.1542      2.00000
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    152      -6.0540      2.00000
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    160      -5.6471      2.00000
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    168      -5.1585      2.00000
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    180      -4.4940      2.00000
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    193      -3.5584      2.00000
    194      -3.5388      2.00000
    195      -3.5126      2.00000
    196      -3.2952      2.00000
    197      -3.2564      2.00000
    198      -2.9646      2.00000
    199      -2.9101      2.00000
    200      -2.8764      1.98344
    201      -2.7050      0.00000
    202      -2.0181      0.00000
    203      -2.0094      0.00000
    204      -1.7889      0.00000
    205      -1.7161      0.00000
    206      -1.4323      0.00000
    207      -1.3938      0.00000
    208      -1.2523      0.00000
    209      -1.1780      0.00000
    210      -1.0679      0.00000
    211      -1.0111      0.00000
    212      -0.9569      0.00000
    213      -0.8509      0.00000
    214      -0.7980      0.00000
    215      -0.7565      0.00000
    216      -0.6580      0.00000
    217      -0.5917      0.00000
    218      -0.5637      0.00000
    219      -0.4804      0.00000
    220      -0.3803      0.00000
    221      -0.3104      0.00000
    222      -0.2036      0.00000
    223      -0.1426      0.00000
    224      -0.0320      0.00000
    225      -0.0105      0.00000
    226       0.0244      0.00000
    227       0.1366      0.00000
    228       0.1906      0.00000
    229       0.3036      0.00000
    230       0.3568      0.00000
    231       0.4699      0.00000
    232       0.5229      0.00000
    233       0.6361      0.00000
    234       0.6890      0.00000
    235       0.7861      0.00000
    236       0.8022      0.00000
    237       0.8551      0.00000
    238       0.9682      0.00000
    239       1.0211      0.00000
    240       1.0969      0.00000
    241       1.1342      0.00000
    242       1.1871      0.00000
    243       1.3001      0.00000
    244       1.3530      0.00000
    245       1.4659      0.00000
    246       1.5188      0.00000
    247       1.5378      0.00000
    248       1.6317      0.00000
    249       1.6845      0.00000
    250       1.7431      0.00000
    251       1.7974      0.00000
    252       1.8502      0.00000
    253       1.8671      0.00000
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    255       1.9668      0.00000
    256       2.0160      0.00000
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    258       2.1462      0.00000
    259       2.1818      0.00000
    260       2.2949      0.00000
    261       2.3124      0.00000
    262       2.3477      0.00000
    263       2.4609      0.00000
    264       2.5136      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8923      2.00000
      2     -23.8353      2.00000
      3     -23.4777      2.00000
      4     -23.3333      2.00000
      5     -23.1571      2.00000
      6     -22.9925      2.00000
      7     -22.8265      2.00000
      8     -22.6609      2.00000
      9     -22.4951      2.00000
     10     -22.3291      2.00000
     11     -22.1631      2.00000
     12     -21.9971      2.00000
     13     -21.8309      2.00000
     14     -21.6648      2.00000
     15     -21.4986      2.00000
     16     -21.3325      2.00000
     17     -21.1663      2.00000
     18     -21.0003      2.00000
     19     -20.8343      2.00000
     20     -20.6685      2.00000
     21     -20.5028      2.00000
     22     -20.3373      2.00000
     23     -20.1717      2.00000
     24     -20.0061      2.00000
     25     -19.8404      2.00000
     26     -19.6745      2.00000
     27     -19.5084      2.00000
     28     -19.3422      2.00000
     29     -19.1759      2.00000
     30     -19.0096      2.00000
     31     -18.8433      2.00000
     32     -18.6770      2.00000
     33     -18.5109      2.00000
     34     -18.3451      2.00000
     35     -18.1797      2.00000
     36     -18.0138      2.00000
     37     -17.8509      2.00000
     38     -17.6781      2.00000
     39     -17.4821      2.00000
     40     -17.3568      2.00000
     41     -15.6014      2.00000
     42     -15.5637      2.00000
     43     -15.0522      2.00000
     44     -14.9298      2.00000
     45     -14.7007      2.00000
     46     -14.5472      2.00000
     47     -14.3708      2.00000
     48     -14.2069      2.00000
     49     -14.0400      2.00000
     50     -13.8743      2.00000
     51     -13.7083      2.00000
     52     -13.5422      2.00000
     53     -13.3761      2.00000
     54     -13.2100      2.00000
     55     -13.0439      2.00000
     56     -12.8777      2.00000
     57     -12.7116      2.00000
     58     -12.5456      2.00000
     59     -12.3796      2.00000
     60     -12.2137      2.00000
     61     -12.0480      2.00000
     62     -11.8823      2.00000
     63     -11.7167      2.00000
     64     -11.5511      2.00000
     65     -11.3854      2.00000
     66     -11.2195      2.00000
     67     -11.0535      2.00000
     68     -10.8874      2.00000
     69     -10.7212      2.00000
     70     -10.5929      2.00000
     71     -10.5549      2.00000
     72     -10.5113      2.00000
     73     -10.3886      2.00000
     74     -10.2224      2.00000
     75     -10.1086      2.00000
     76     -10.0563      2.00000
     77     -10.0293      2.00000
     78      -9.9504      2.00000
     79      -9.9374      2.00000
     80      -9.8903      2.00000
     81      -9.8109      2.00000
     82      -9.7356      2.00000
     83      -9.7243      2.00000
     84      -9.7086      2.00000
     85      -9.5566      2.00000
     86      -9.5542      2.00000
     87      -9.5101      2.00000
     88      -9.4787      2.00000
     89      -9.3804      2.00000
     90      -9.3800      2.00000
     91      -9.3066      2.00000
     92      -9.2821      2.00000
     93      -9.2149      2.00000
     94      -9.2002      2.00000
     95      -9.1345      2.00000
     96      -9.1163      2.00000
     97      -9.0481      2.00000
     98      -8.9642      2.00000
     99      -8.9480      2.00000
    100      -8.9394      2.00000
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    106      -8.6318      2.00000
    107      -8.6166      2.00000
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    110      -8.4508      2.00000
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    241       1.0451      0.00000
    242       1.0515      0.00000
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    245       1.2175      0.00000
    246       1.3766      0.00000
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    248       1.4200      0.00000
    249       1.5424      0.00000
    250       1.5492      0.00000
    251       1.7082      0.00000
    252       1.7150      0.00000
    253       1.8461      0.00000
    254       1.8741      0.00000
    255       1.8807      0.00000
    256       1.9294      0.00000
    257       2.0400      0.00000
    258       2.0464      0.00000
    259       2.2060      0.00000
    260       2.2121      0.00000
    261       2.3007      0.00000
    262       2.3721      0.00000
    263       2.3783      0.00000
    264       2.5437      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -23.9478      2.00000
      2     -23.8305      2.00000
      3     -23.5110      2.00000
      4     -23.3523      2.00000
      5     -23.1803      2.00000
      6     -23.0146      2.00000
      7     -22.8487      2.00000
      8     -22.6830      2.00000
      9     -22.5172      2.00000
     10     -22.3513      2.00000
     11     -22.1853      2.00000
     12     -22.0193      2.00000
     13     -21.8531      2.00000
     14     -21.6870      2.00000
     15     -21.5208      2.00000
     16     -21.3547      2.00000
     17     -21.1885      2.00000
     18     -21.0225      2.00000
     19     -20.8565      2.00000
     20     -20.6907      2.00000
     21     -20.5251      2.00000
     22     -20.3595      2.00000
     23     -20.1939      2.00000
     24     -20.0283      2.00000
     25     -19.8626      2.00000
     26     -19.6967      2.00000
     27     -19.5306      2.00000
     28     -19.3644      2.00000
     29     -19.1981      2.00000
     30     -19.0318      2.00000
     31     -18.8655      2.00000
     32     -18.6992      2.00000
     33     -18.5332      2.00000
     34     -18.3673      2.00000
     35     -18.2018      2.00000
     36     -18.0362      2.00000
     37     -17.8722      2.00000
     38     -17.6985      2.00000
     39     -17.5045      2.00000
     40     -17.3620      2.00000
     41     -15.6563      2.00000
     42     -15.6032      2.00000
     43     -15.0946      2.00000
     44     -14.9701      2.00000
     45     -14.7415      2.00000
     46     -14.5875      2.00000
     47     -14.4111      2.00000
     48     -14.2472      2.00000
     49     -14.0803      2.00000
     50     -13.9146      2.00000
     51     -13.7485      2.00000
     52     -13.5825      2.00000
     53     -13.4164      2.00000
     54     -13.2503      2.00000
     55     -13.0842      2.00000
     56     -12.9180      2.00000
     57     -12.7519      2.00000
     58     -12.5859      2.00000
     59     -12.4199      2.00000
     60     -12.2540      2.00000
     61     -12.0883      2.00000
     62     -11.9226      2.00000
     63     -11.7570      2.00000
     64     -11.5914      2.00000
     65     -11.4257      2.00000
     66     -11.2598      2.00000
     67     -11.0938      2.00000
     68     -10.9277      2.00000
     69     -10.7615      2.00000
     70     -10.6487      2.00000
     71     -10.5952      2.00000
     72     -10.4289      2.00000
     73     -10.4158      2.00000
     74     -10.2627      2.00000
     75     -10.1726      2.00000
     76     -10.0966      2.00000
     77     -10.0498      2.00000
     78      -9.9306      2.00000
     79      -9.8927      2.00000
     80      -9.8732      2.00000
     81      -9.7785      2.00000
     82      -9.7646      2.00000
     83      -9.6799      2.00000
     84      -9.5969      2.00000
     85      -9.5524      2.00000
     86      -9.5316      2.00000
     87      -9.5033      2.00000
     88      -9.4203      2.00000
     89      -9.3652      2.00000
     90      -9.3621      2.00000
     91      -9.2716      2.00000
     92      -9.2400      2.00000
     93      -9.1891      2.00000
     94      -9.1369      2.00000
     95      -9.0835      2.00000
     96      -9.0228      2.00000
     97      -8.9804      2.00000
     98      -8.9653      2.00000
     99      -8.9056      2.00000
    100      -8.8561      2.00000
    101      -8.7968      2.00000
    102      -8.7413      2.00000
    103      -8.7385      2.00000
    104      -8.6900      2.00000
    105      -8.6305      2.00000
    106      -8.5719      2.00000
    107      -8.5240      2.00000
    108      -8.4647      2.00000
    109      -8.4060      2.00000
    110      -8.3579      2.00000
    111      -8.2989      2.00000
    112      -8.2401      2.00000
    113      -8.1918      2.00000
    114      -8.1330      2.00000
    115      -8.0742      2.00000
    116      -8.0257      2.00000
    117      -7.9670      2.00000
    118      -7.9081      2.00000
    119      -7.8597      2.00000
    120      -7.8009      2.00000
    121      -7.7421      2.00000
    122      -7.6937      2.00000
    123      -7.6348      2.00000
    124      -7.5760      2.00000
    125      -7.5277      2.00000
    126      -7.4687      2.00000
    127      -7.4099      2.00000
    128      -7.3618      2.00000
    129      -7.3025      2.00000
    130      -7.2438      2.00000
    131      -7.1960      2.00000
    132      -7.1364      2.00000
    133      -7.0777      2.00000
    134      -7.0302      2.00000
    135      -6.9703      2.00000
    136      -6.9118      2.00000
    137      -6.8644      2.00000
    138      -6.8043      2.00000
    139      -6.7458      2.00000
    140      -6.6987      2.00000
    141      -6.6384      2.00000
    142      -6.5800      2.00000
    143      -6.5329      2.00000
    144      -6.4725      2.00000
    145      -6.4142      2.00000
    146      -6.3670      2.00000
    147      -6.3068      2.00000
    148      -6.2485      2.00000
    149      -6.2011      2.00000
    150      -6.1412      2.00000
    151      -6.0828      2.00000
    152      -6.0351      2.00000
    153      -5.9756      2.00000
    154      -5.9170      2.00000
    155      -5.8690      2.00000
    156      -5.8099      2.00000
    157      -5.7512      2.00000
    158      -5.7029      2.00000
    159      -5.6442      2.00000
    160      -5.5853      2.00000
    161      -5.5367      2.00000
    162      -5.4783      2.00000
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    164      -5.3703      2.00000
    165      -5.3122      2.00000
    166      -5.2532      2.00000
    167      -5.2035      2.00000
    168      -5.1461      2.00000
    169      -5.0869      2.00000
    170      -5.0349      2.00000
    171      -4.9798      2.00000
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    175      -4.7537      2.00000
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    178      -4.5854      2.00000
    179      -4.4991      2.00000
    180      -4.4811      2.00000
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    182      -4.3151      2.00000
    183      -4.2867      2.00000
    184      -4.2274      2.00000
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    187      -4.0141      2.00000
    188      -3.9831      2.00000
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    190      -3.8148      2.00000
    191      -3.7269      2.00000
    192      -3.6363      2.00000
    193      -3.6269      2.00000
    194      -3.4777      2.00000
    195      -3.4376      2.00000
    196      -3.2263      2.00000
    197      -3.1867      2.00000
    198      -2.9798      2.00000
    199      -2.8509      1.44805
    200      -2.8464      1.21998
    201      -2.8417      0.95707
    202      -2.1710      0.00000
    203      -1.8754      0.00000
    204      -1.6164      0.00000
    205      -1.5459      0.00000
    206      -1.3978      0.00000
    207      -1.3302      0.00000
    208      -1.1718      0.00000
    209      -1.0980      0.00000
    210      -1.0477      0.00000
    211      -0.9102      0.00000
    212      -0.8955      0.00000
    213      -0.8626      0.00000
    214      -0.7236      0.00000
    215      -0.6887      0.00000
    216      -0.6508      0.00000
    217      -0.5249      0.00000
    218      -0.4695      0.00000
    219      -0.3475      0.00000
    220      -0.2901      0.00000
    221      -0.1749      0.00000
    222      -0.1213      0.00000
    223      -0.1188      0.00000
    224      -0.0048      0.00000
    225       0.0498      0.00000
    226       0.1629      0.00000
    227       0.2165      0.00000
    228       0.3296      0.00000
    229       0.3828      0.00000
    230       0.4959      0.00000
    231       0.5489      0.00000
    232       0.6513      0.00000
    233       0.6621      0.00000
    234       0.7150      0.00000
    235       0.8281      0.00000
    236       0.8811      0.00000
    237       0.9332      0.00000
    238       0.9941      0.00000
    239       1.0472      0.00000
    240       1.1600      0.00000
    241       1.2133      0.00000
    242       1.3258      0.00000
    243       1.3682      0.00000
    244       1.3793      0.00000
    245       1.4916      0.00000
    246       1.5453      0.00000
    247       1.5839      0.00000
    248       1.6573      0.00000
    249       1.6798      0.00000
    250       1.7112      0.00000
    251       1.8231      0.00000
    252       1.8290      0.00000
    253       1.8318      0.00000
    254       1.8770      0.00000
    255       1.9889      0.00000
    256       2.0197      0.00000
    257       2.0427      0.00000
    258       2.1548      0.00000
    259       2.1882      0.00000
    260       2.2084      0.00000
    261       2.3208      0.00000
    262       2.3741      0.00000
    263       2.4683      0.00000
    264       2.5358      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -23.9277      2.00000
      2     -23.8299      2.00000
      3     -23.4976      2.00000
      4     -23.3444      2.00000
      5     -23.1709      2.00000
      6     -23.0056      2.00000
      7     -22.8397      2.00000
      8     -22.6740      2.00000
      9     -22.5082      2.00000
     10     -22.3423      2.00000
     11     -22.1763      2.00000
     12     -22.0102      2.00000
     13     -21.8441      2.00000
     14     -21.6779      2.00000
     15     -21.5118      2.00000
     16     -21.3456      2.00000
     17     -21.1795      2.00000
     18     -21.0134      2.00000
     19     -20.8475      2.00000
     20     -20.6817      2.00000
     21     -20.5160      2.00000
     22     -20.3504      2.00000
     23     -20.1848      2.00000
     24     -20.0192      2.00000
     25     -19.8535      2.00000
     26     -19.6876      2.00000
     27     -19.5216      2.00000
     28     -19.3554      2.00000
     29     -19.1891      2.00000
     30     -19.0227      2.00000
     31     -18.8564      2.00000
     32     -18.6902      2.00000
     33     -18.5241      2.00000
     34     -18.3582      2.00000
     35     -18.1928      2.00000
     36     -18.0271      2.00000
     37     -17.8635      2.00000
     38     -17.6902      2.00000
     39     -17.4956      2.00000
     40     -17.3596      2.00000
     41     -15.6334      2.00000
     42     -15.5848      2.00000
     43     -15.0748      2.00000
     44     -14.9509      2.00000
     45     -14.7222      2.00000
     46     -14.5683      2.00000
     47     -14.3920      2.00000
     48     -14.2280      2.00000
     49     -14.0611      2.00000
     50     -13.8954      2.00000
     51     -13.7294      2.00000
     52     -13.5634      2.00000
     53     -13.3973      2.00000
     54     -13.2312      2.00000
     55     -13.0650      2.00000
     56     -12.8989      2.00000
     57     -12.7328      2.00000
     58     -12.5667      2.00000
     59     -12.4008      2.00000
     60     -12.2349      2.00000
     61     -12.0692      2.00000
     62     -11.9035      2.00000
     63     -11.7379      2.00000
     64     -11.5722      2.00000
     65     -11.4065      2.00000
     66     -11.2407      2.00000
     67     -11.0747      2.00000
     68     -10.9086      2.00000
     69     -10.7423      2.00000
     70     -10.5848      2.00000
     71     -10.5761      2.00000
     72     -10.4474      2.00000
     73     -10.4098      2.00000
     74     -10.2626      2.00000
     75     -10.2436      2.00000
     76     -10.0775      2.00000
     77     -10.0607      2.00000
     78      -9.9135      2.00000
     79      -9.9114      2.00000
     80      -9.8401      2.00000
     81      -9.8179      2.00000
     82      -9.7454      2.00000
     83      -9.7130      2.00000
     84      -9.6630      2.00000
     85      -9.5980      2.00000
     86      -9.5778      2.00000
     87      -9.5079      2.00000
     88      -9.4012      2.00000
     89      -9.3897      2.00000
     90      -9.3733      2.00000
     91      -9.3282      2.00000
     92      -9.2210      2.00000
     93      -9.2007      2.00000
     94      -9.1809      2.00000
     95      -9.1571      2.00000
     96      -9.0285      2.00000
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     99      -8.9612      2.00000
    100      -8.8603      2.00000
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    105      -8.6691      2.00000
    106      -8.6460      2.00000
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    108      -8.5031      2.00000
    109      -8.4798      2.00000
    110      -8.3628      2.00000
    111      -8.3370      2.00000
    112      -8.3139      2.00000
    113      -8.1969      2.00000
    114      -8.1709      2.00000
    115      -8.1479      2.00000
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    118      -7.9819      2.00000
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    122      -7.6987      2.00000
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    125      -7.5326      2.00000
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    198      -2.9659      2.00000
    199      -2.9013      1.99997
    200      -2.8614      1.81909
    201      -2.7134      0.00000
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    203      -1.9467      0.00000
    204      -1.7893      0.00000
    205      -1.7271      0.00000
    206      -1.4722      0.00000
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    219      -0.4003      0.00000
    220      -0.3751      0.00000
    221      -0.3447      0.00000
    222      -0.2214      0.00000
    223      -0.2085      0.00000
    224      -0.0492      0.00000
    225      -0.0402      0.00000
    226       0.1187      0.00000
    227       0.1281      0.00000
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    229       0.2854      0.00000
    230       0.2955      0.00000
    231       0.4517      0.00000
    232       0.4621      0.00000
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    234       0.6284      0.00000
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    236       0.7945      0.00000
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    238       0.9606      0.00000
    239       0.9853      0.00000
    240       1.1159      0.00000
    241       1.1265      0.00000
    242       1.2788      0.00000
    243       1.2818      0.00000
    244       1.2925      0.00000
    245       1.4476      0.00000
    246       1.4583      0.00000
    247       1.6133      0.00000
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    249       1.7618      0.00000
    250       1.7790      0.00000
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    261       2.2873      0.00000
    262       2.3858      0.00000
    263       2.4424      0.00000
    264       2.4533      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -23.8876      2.00000
      2     -23.8365      2.00000
      3     -23.4754      2.00000
      4     -23.3319      2.00000
      5     -23.1554      2.00000
      6     -22.9909      2.00000
      7     -22.8249      2.00000
      8     -22.6592      2.00000
      9     -22.4934      2.00000
     10     -22.3275      2.00000
     11     -22.1615      2.00000
     12     -21.9955      2.00000
     13     -21.8293      2.00000
     14     -21.6632      2.00000
     15     -21.4970      2.00000
     16     -21.3308      2.00000
     17     -21.1647      2.00000
     18     -20.9986      2.00000
     19     -20.8327      2.00000
     20     -20.6669      2.00000
     21     -20.5012      2.00000
     22     -20.3357      2.00000
     23     -20.1701      2.00000
     24     -20.0045      2.00000
     25     -19.8388      2.00000
     26     -19.6729      2.00000
     27     -19.5068      2.00000
     28     -19.3406      2.00000
     29     -19.1743      2.00000
     30     -19.0080      2.00000
     31     -18.8417      2.00000
     32     -18.6754      2.00000
     33     -18.5093      2.00000
     34     -18.3434      2.00000
     35     -18.1781      2.00000
     36     -18.0122      2.00000
     37     -17.8494      2.00000
     38     -17.6766      2.00000
     39     -17.4805      2.00000
     40     -17.3565      2.00000
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     44     -14.9197      2.00000
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    240       1.0099      0.00000
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    255       2.0789      0.00000
    256       2.0900      0.00000
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    261       2.3965      0.00000
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 k-point     7 :       0.0000    0.4000    0.0000
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      2     -23.8550      2.00000
      3     -23.4971      2.00000
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      5     -23.1764      2.00000
      6     -23.0118      2.00000
      7     -22.8458      2.00000
      8     -22.6802      2.00000
      9     -22.5144      2.00000
     10     -22.3485      2.00000
     11     -22.1825      2.00000
     12     -22.0164      2.00000
     13     -21.8503      2.00000
     14     -21.6841      2.00000
     15     -21.5179      2.00000
     16     -21.3518      2.00000
     17     -21.1856      2.00000
     18     -21.0196      2.00000
     19     -20.8536      2.00000
     20     -20.6878      2.00000
     21     -20.5222      2.00000
     22     -20.3566      2.00000
     23     -20.1910      2.00000
     24     -20.0254      2.00000
     25     -19.8597      2.00000
     26     -19.6938      2.00000
     27     -19.5278      2.00000
     28     -19.3616      2.00000
     29     -19.1953      2.00000
     30     -19.0289      2.00000
     31     -18.8626      2.00000
     32     -18.6964      2.00000
     33     -18.5303      2.00000
     34     -18.3644      2.00000
     35     -18.1990      2.00000
     36     -18.0331      2.00000
     37     -17.8702      2.00000
     38     -17.6974      2.00000
     39     -17.5007      2.00000
     40     -17.3732      2.00000
     41     -15.6498      2.00000
     42     -15.6162      2.00000
     43     -15.1068      2.00000
     44     -14.9845      2.00000
     45     -14.7551      2.00000
     46     -14.6016      2.00000
     47     -14.4250      2.00000
     48     -14.2611      2.00000
     49     -14.0942      2.00000
     50     -13.9285      2.00000
     51     -13.7625      2.00000
     52     -13.5964      2.00000
     53     -13.4303      2.00000
     54     -13.2642      2.00000
     55     -13.0981      2.00000
     56     -12.9319      2.00000
     57     -12.7658      2.00000
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     60     -12.2679      2.00000
     61     -12.1022      2.00000
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     63     -11.7709      2.00000
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     65     -11.4395      2.00000
     66     -11.2737      2.00000
     67     -11.1077      2.00000
     68     -10.9416      2.00000
     69     -10.7754      2.00000
     70     -10.6695      2.00000
     71     -10.6091      2.00000
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     78      -9.9445      2.00000
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     84      -9.6107      2.00000
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     86      -9.6049      2.00000
     87      -9.4337      2.00000
     88      -9.4327      2.00000
     89      -9.3696      2.00000
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     91      -9.2633      2.00000
     92      -9.2537      2.00000
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     95      -9.0970      2.00000
     96      -8.9998      2.00000
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    200      -2.8988      1.99993
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    202      -2.1744      0.00000
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    240       0.9989      0.00000
    241       1.0805      0.00000
    242       1.1650      0.00000
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    244       1.2463      0.00000
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    261       2.2412      0.00000
    262       2.3259      0.00000
    263       2.4067      0.00000
    264       2.4915      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.8994      2.00000
      2     -23.8487      2.00000
      3     -23.4874      2.00000
      4     -23.3439      2.00000
      5     -23.1674      2.00000
      6     -23.0029      2.00000
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      8     -22.6712      2.00000
      9     -22.5054      2.00000
     10     -22.3395      2.00000
     11     -22.1735      2.00000
     12     -22.0074      2.00000
     13     -21.8413      2.00000
     14     -21.6752      2.00000
     15     -21.5090      2.00000
     16     -21.3428      2.00000
     17     -21.1767      2.00000
     18     -21.0106      2.00000
     19     -20.8447      2.00000
     20     -20.6789      2.00000
     21     -20.5132      2.00000
     22     -20.3476      2.00000
     23     -20.1821      2.00000
     24     -20.0165      2.00000
     25     -19.8508      2.00000
     26     -19.6849      2.00000
     27     -19.5188      2.00000
     28     -19.3526      2.00000
     29     -19.1863      2.00000
     30     -19.0200      2.00000
     31     -18.8536      2.00000
     32     -18.6874      2.00000
     33     -18.5213      2.00000
     34     -18.3554      2.00000
     35     -18.1900      2.00000
     36     -18.0241      2.00000
     37     -17.8613      2.00000
     38     -17.6886      2.00000
     39     -17.4920      2.00000
     40     -17.3667      2.00000
     41     -15.6259      2.00000
     42     -15.5875      2.00000
     43     -15.0764      2.00000
     44     -14.9540      2.00000
     45     -14.7247      2.00000
     46     -14.5712      2.00000
     47     -14.3947      2.00000
     48     -14.2308      2.00000
     49     -14.0639      2.00000
     50     -13.8982      2.00000
     51     -13.7322      2.00000
     52     -13.5662      2.00000
     53     -13.4001      2.00000
     54     -13.2339      2.00000
     55     -13.0678      2.00000
     56     -12.9017      2.00000
     57     -12.7355      2.00000
     58     -12.5695      2.00000
     59     -12.4035      2.00000
     60     -12.2377      2.00000
     61     -12.0719      2.00000
     62     -11.9063      2.00000
     63     -11.7406      2.00000
     64     -11.5750      2.00000
     65     -11.4093      2.00000
     66     -11.2434      2.00000
     67     -11.0774      2.00000
     68     -10.9113      2.00000
     69     -10.7451      2.00000
     70     -10.6178      2.00000
     71     -10.5788      2.00000
     72     -10.5476      2.00000
     73     -10.4126      2.00000
     74     -10.2463      2.00000
     75     -10.1884      2.00000
     76     -10.1016      2.00000
     77     -10.0803      2.00000
     78      -9.9979      2.00000
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     80      -9.9101      2.00000
     81      -9.7951      2.00000
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     83      -9.7262      2.00000
     84      -9.6799      2.00000
     85      -9.5973      2.00000
     86      -9.5805      2.00000
     87      -9.5329      2.00000
     88      -9.4243      2.00000
     89      -9.4100      2.00000
     90      -9.4036      2.00000
     91      -9.3107      2.00000
     92      -9.2325      2.00000
     93      -9.2238      2.00000
     94      -9.2188      2.00000
     95      -9.1269      2.00000
     96      -9.0580      2.00000
     97      -9.0411      2.00000
     98      -8.9625      2.00000
     99      -8.9514      2.00000
    100      -8.8892      2.00000
    101      -8.8726      2.00000
    102      -8.7842      2.00000
    103      -8.7277      2.00000
    104      -8.7225      2.00000
    105      -8.7055      2.00000
    106      -8.6177      2.00000
    107      -8.5564      2.00000
    108      -8.5397      2.00000
    109      -8.4518      2.00000
    110      -8.3904      2.00000
    111      -8.3738      2.00000
    112      -8.2858      2.00000
    113      -8.2244      2.00000
    114      -8.2079      2.00000
    115      -8.1197      2.00000
    116      -8.0583      2.00000
    117      -8.0420      2.00000
    118      -7.9537      2.00000
    119      -7.8923      2.00000
    120      -7.8759      2.00000
    121      -7.7876      2.00000
    122      -7.7263      2.00000
    123      -7.7098      2.00000
    124      -7.6215      2.00000
    125      -7.5603      2.00000
    126      -7.5437      2.00000
    127      -7.4555      2.00000
    128      -7.3943      2.00000
    129      -7.3776      2.00000
    130      -7.2895      2.00000
    131      -7.2284      2.00000
    132      -7.2114      2.00000
    133      -7.1235      2.00000
    134      -7.0625      2.00000
    135      -7.0453      2.00000
    136      -6.9577      2.00000
    137      -6.8967      2.00000
    138      -6.8793      2.00000
    139      -6.7918      2.00000
    140      -6.7309      2.00000
    141      -6.7133      2.00000
    142      -6.6261      2.00000
    143      -6.5650      2.00000
    144      -6.5475      2.00000
    145      -6.4603      2.00000
    146      -6.3992      2.00000
    147      -6.3818      2.00000
    148      -6.2945      2.00000
    149      -6.2333      2.00000
    150      -6.2161      2.00000
    151      -6.1287      2.00000
    152      -6.0674      2.00000
    153      -6.0505      2.00000
    154      -5.9628      2.00000
    155      -5.9014      2.00000
    156      -5.8848      2.00000
    157      -5.7969      2.00000
    158      -5.7354      2.00000
    159      -5.7191      2.00000
    160      -5.6309      2.00000
    161      -5.5693      2.00000
    162      -5.5532      2.00000
    163      -5.4648      2.00000
    164      -5.4032      2.00000
    165      -5.3872      2.00000
    166      -5.2985      2.00000
    167      -5.2368      2.00000
    168      -5.2210      2.00000
    169      -5.1320      2.00000
    170      -5.0692      2.00000
    171      -5.0547      2.00000
    172      -4.9651      2.00000
    173      -4.9003      2.00000
    174      -4.8880      2.00000
    175      -4.7964      2.00000
    176      -4.7244      2.00000
    177      -4.7191      2.00000
    178      -4.6278      2.00000
    179      -4.5552      2.00000
    180      -4.5399      2.00000
    181      -4.4565      2.00000
    182      -4.3877      2.00000
    183      -4.3204      2.00000
    184      -4.2872      2.00000
    185      -4.2185      2.00000
    186      -4.1153      2.00000
    187      -4.0993      2.00000
    188      -4.0418      2.00000
    189      -3.9315      2.00000
    190      -3.8929      2.00000
    191      -3.7633      2.00000
    192      -3.7172      2.00000
    193      -3.6850      2.00000
    194      -3.5200      2.00000
    195      -3.5004      2.00000
    196      -3.2859      2.00000
    197      -3.2250      2.00000
    198      -2.9748      2.00000
    199      -2.8918      1.99951
    200      -2.8489      1.34815
    201      -2.8252      0.22214
    202      -2.1425      0.00000
    203      -1.9329      0.00000
    204      -1.8399      0.00000
    205      -1.5888      0.00000
    206      -1.5493      0.00000
    207      -1.3923      0.00000
    208      -1.2473      0.00000
    209      -1.1869      0.00000
    210      -1.1097      0.00000
    211      -1.0509      0.00000
    212      -0.9422      0.00000
    213      -0.8789      0.00000
    214      -0.7333      0.00000
    215      -0.6923      0.00000
    216      -0.5631      0.00000
    217      -0.5107      0.00000
    218      -0.3920      0.00000
    219      -0.3241      0.00000
    220      -0.2261      0.00000
    221      -0.1667      0.00000
    222      -0.1227      0.00000
    223      -0.0580      0.00000
    224       0.0004      0.00000
    225       0.0208      0.00000
    226       0.1083      0.00000
    227       0.1891      0.00000
    228       0.2744      0.00000
    229       0.3073      0.00000
    230       0.3555      0.00000
    231       0.4405      0.00000
    232       0.5218      0.00000
    233       0.6066      0.00000
    234       0.6169      0.00000
    235       0.6881      0.00000
    236       0.7727      0.00000
    237       0.8541      0.00000
    238       0.9387      0.00000
    239       1.0201      0.00000
    240       1.0472      0.00000
    241       1.1046      0.00000
    242       1.1861      0.00000
    243       1.2704      0.00000
    244       1.3267      0.00000
    245       1.3521      0.00000
    246       1.4361      0.00000
    247       1.5180      0.00000
    248       1.5485      0.00000
    249       1.6017      0.00000
    250       1.6838      0.00000
    251       1.7674      0.00000
    252       1.8000      0.00000
    253       1.8496      0.00000
    254       1.8765      0.00000
    255       1.9332      0.00000
    256       2.0154      0.00000
    257       2.0990      0.00000
    258       2.1813      0.00000
    259       2.2285      0.00000
    260       2.2649      0.00000
    261       2.3382      0.00000
    262       2.3471      0.00000
    263       2.4310      0.00000
    264       2.5130      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -23.8790      2.00000
      2     -23.8393      2.00000
      3     -23.4716      2.00000
      4     -23.3297      2.00000
      5     -23.1527      2.00000
      6     -22.9883      2.00000
      7     -22.8223      2.00000
      8     -22.6566      2.00000
      9     -22.4908      2.00000
     10     -22.3249      2.00000
     11     -22.1589      2.00000
     12     -21.9929      2.00000
     13     -21.8267      2.00000
     14     -21.6606      2.00000
     15     -21.4944      2.00000
     16     -21.3282      2.00000
     17     -21.1621      2.00000
     18     -20.9960      2.00000
     19     -20.8301      2.00000
     20     -20.6643      2.00000
     21     -20.4986      2.00000
     22     -20.3331      2.00000
     23     -20.1675      2.00000
     24     -20.0019      2.00000
     25     -19.8362      2.00000
     26     -19.6703      2.00000
     27     -19.5042      2.00000
     28     -19.3380      2.00000
     29     -19.1717      2.00000
     30     -19.0054      2.00000
     31     -18.8391      2.00000
     32     -18.6728      2.00000
     33     -18.5067      2.00000
     34     -18.3408      2.00000
     35     -18.1754      2.00000
     36     -18.0095      2.00000
     37     -17.8469      2.00000
     38     -17.6742      2.00000
     39     -17.4778      2.00000
     40     -17.3561      2.00000
     41     -15.5867      2.00000
     42     -15.5397      2.00000
     43     -15.0256      2.00000
     44     -14.9032      2.00000
     45     -14.6738      2.00000
     46     -14.5205      2.00000
     47     -14.3440      2.00000
     48     -14.1801      2.00000
     49     -14.0133      2.00000
     50     -13.8476      2.00000
     51     -13.6815      2.00000
     52     -13.5155      2.00000
     53     -13.3494      2.00000
     54     -13.1833      2.00000
     55     -13.0172      2.00000
     56     -12.8510      2.00000
     57     -12.6849      2.00000
     58     -12.5188      2.00000
     59     -12.3529      2.00000
     60     -12.1870      2.00000
     61     -12.0213      2.00000
     62     -11.8556      2.00000
     63     -11.6900      2.00000
     64     -11.5244      2.00000
     65     -11.3586      2.00000
     66     -11.1928      2.00000
     67     -11.0268      2.00000
     68     -10.8607      2.00000
     69     -10.6945      2.00000
     70     -10.5554      2.00000
     71     -10.5282      2.00000
     72     -10.5018      2.00000
     73     -10.4381      2.00000
     74     -10.3619      2.00000
     75     -10.2836      2.00000
     76     -10.1957      2.00000
     77     -10.0531      2.00000
     78     -10.0296      2.00000
     79     -10.0235      2.00000
     80      -9.9039      2.00000
     81      -9.8649      2.00000
     82      -9.8635      2.00000
     83      -9.7619      2.00000
     84      -9.6976      2.00000
     85      -9.6640      2.00000
     86      -9.6359      2.00000
     87      -9.5531      2.00000
     88      -9.5299      2.00000
     89      -9.4827      2.00000
     90      -9.4277      2.00000
     91      -9.3533      2.00000
     92      -9.3424      2.00000
     93      -9.2950      2.00000
     94      -9.2209      2.00000
     95      -9.1738      2.00000
     96      -9.1474      2.00000
     97      -9.1235      2.00000
     98      -9.0382      2.00000
     99      -8.9734      2.00000
    100      -8.9481      2.00000
    101      -8.9125      2.00000
    102      -8.8669      2.00000
    103      -8.8060      2.00000
    104      -8.7786      2.00000
    105      -8.6997      2.00000
    106      -8.6797      2.00000
    107      -8.6395      2.00000
    108      -8.6117      2.00000
    109      -8.5335      2.00000
    110      -8.4735      2.00000
    111      -8.4456      2.00000
    112      -8.3676      2.00000
    113      -8.3074      2.00000
    114      -8.2796      2.00000
    115      -8.2016      2.00000
    116      -8.1413      2.00000
    117      -8.1136      2.00000
    118      -8.0356      2.00000
    119      -7.9753      2.00000
    120      -7.9475      2.00000
    121      -7.8696      2.00000
    122      -7.8092      2.00000
    123      -7.7815      2.00000
    124      -7.7035      2.00000
    125      -7.6432      2.00000
    126      -7.6154      2.00000
    127      -7.5375      2.00000
    128      -7.4772      2.00000
    129      -7.4494      2.00000
    130      -7.3715      2.00000
    131      -7.3112      2.00000
    132      -7.2835      2.00000
    133      -7.2055      2.00000
    134      -7.1454      2.00000
    135      -7.1175      2.00000
    136      -7.0395      2.00000
    137      -6.9796      2.00000
    138      -6.9517      2.00000
    139      -6.8736      2.00000
    140      -6.8138      2.00000
    141      -6.7858      2.00000
    142      -6.7078      2.00000
    143      -6.6480      2.00000
    144      -6.6200      2.00000
    145      -6.5419      2.00000
    146      -6.4822      2.00000
    147      -6.4542      2.00000
    148      -6.3761      2.00000
    149      -6.3164      2.00000
    150      -6.2884      2.00000
    151      -6.2103      2.00000
    152      -6.1505      2.00000
    153      -6.1225      2.00000
    154      -6.0444      2.00000
    155      -5.9846      2.00000
    156      -5.9566      2.00000
    157      -5.8786      2.00000
    158      -5.8185      2.00000
    159      -5.7906      2.00000
    160      -5.7127      2.00000
    161      -5.6524      2.00000
    162      -5.6246      2.00000
    163      -5.5467      2.00000
    164      -5.4863      2.00000
    165      -5.4586      2.00000
    166      -5.3806      2.00000
    167      -5.3201      2.00000
    168      -5.2925      2.00000
    169      -5.2144      2.00000
    170      -5.1537      2.00000
    171      -5.1264      2.00000
    172      -5.0479      2.00000
    173      -4.9866      2.00000
    174      -4.9603      2.00000
    175      -4.8802      2.00000
    176      -4.8185      2.00000
    177      -4.7940      2.00000
    178      -4.7106      2.00000
    179      -4.6446      2.00000
    180      -4.6257      2.00000
    181      -4.5358      2.00000
    182      -4.4683      2.00000
    183      -4.4523      2.00000
    184      -4.3575      2.00000
    185      -4.2822      2.00000
    186      -4.2562      2.00000
    187      -4.1568      2.00000
    188      -4.0859      2.00000
    189      -4.0299      2.00000
    190      -3.9583      2.00000
    191      -3.8680      2.00000
    192      -3.8073      2.00000
    193      -3.6437      2.00000
    194      -3.6119      2.00000
    195      -3.4663      2.00000
    196      -3.3340      2.00000
    197      -3.2800      2.00000
    198      -2.9441      2.00000
    199      -2.9020      1.99997
    200      -2.8904      1.99930
    201      -2.5828      0.00000
    202      -2.4279      0.00000
    203      -2.0863      0.00000
    204      -2.0286      0.00000
    205      -1.7797      0.00000
    206      -1.6643      0.00000
    207      -1.4900      0.00000
    208      -1.4582      0.00000
    209      -1.2914      0.00000
    210      -1.1877      0.00000
    211      -1.0806      0.00000
    212      -0.9908      0.00000
    213      -0.8501      0.00000
    214      -0.8052      0.00000
    215      -0.6585      0.00000
    216      -0.6105      0.00000
    217      -0.4846      0.00000
    218      -0.4272      0.00000
    219      -0.4030      0.00000
    220      -0.3068      0.00000
    221      -0.2302      0.00000
    222      -0.2086      0.00000
    223      -0.1378      0.00000
    224      -0.0485      0.00000
    225       0.0303      0.00000
    226       0.1223      0.00000
    227       0.1974      0.00000
    228       0.2909      0.00000
    229       0.3640      0.00000
    230       0.4577      0.00000
    231       0.5302      0.00000
    232       0.6241      0.00000
    233       0.6962      0.00000
    234       0.7902      0.00000
    235       0.8593      0.00000
    236       0.8623      0.00000
    237       0.9562      0.00000
    238       1.0280      0.00000
    239       1.1221      0.00000
    240       1.1937      0.00000
    241       1.2293      0.00000
    242       1.2880      0.00000
    243       1.3594      0.00000
    244       1.4538      0.00000
    245       1.5251      0.00000
    246       1.5531      0.00000
    247       1.6197      0.00000
    248       1.6905      0.00000
    249       1.6909      0.00000
    250       1.7855      0.00000
    251       1.8568      0.00000
    252       1.9514      0.00000
    253       2.0228      0.00000
    254       2.1173      0.00000
    255       2.1641      0.00000
    256       2.1888      0.00000
    257       2.2422      0.00000
    258       2.2833      0.00000
    259       2.3550      0.00000
    260       2.4493      0.00000
    261       2.4556      0.00000
    262       2.5018      0.00000
    263       2.5211      0.00000
    264       2.6154      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
 10.407  13.844  -0.000  -0.003   0.000   0.000   0.014   0.000
 13.844  18.415  -0.000  -0.004   0.000   0.000   0.018   0.000
 -0.000  -0.000  -4.493  -0.000  -0.000   8.787   0.000   0.000
 -0.003  -0.004  -0.000  -4.527  -0.000   0.000   8.842   0.000
  0.000   0.000  -0.000  -0.000  -4.493   0.000   0.000   8.787
  0.000   0.000   8.787   0.000   0.000 -19.333  -0.000  -0.000
  0.014   0.018   0.000   8.842   0.000  -0.000 -19.416  -0.000
  0.000   0.000   0.000   0.000   8.787  -0.000  -0.000 -19.332
 total augmentation occupancy for first ion, spin component:           1
  8.654  -3.899   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.899   1.871   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.229   0.000   0.000   0.074   0.000   0.000
 -1.186   0.724   0.000   2.305   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.230   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      5.3017: real time      5.3360
    FORLOC:  cpu time      0.5470: real time      0.5497
    FORNL :  cpu time     54.9916: real time     55.4637
    STRESS:  cpu time    272.8535: real time    275.1444
    FORCOR:  cpu time      1.1960: real time      1.2023
    FORHAR:  cpu time      0.7474: real time      0.7511
    MIXING:  cpu time      0.0519: real time      0.0521
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         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)   -8.09422

 E6    (eV) :    -6.0615
 E8    (eV) :    -2.0327
 % E8        : 25.11
    FORVDW:  cpu time      1.9049: real time      1.9140

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   300.79494   300.79494   300.79494
  Ewald  765760.65458766103.12979************     0.00000     0.00000    -0.00000
  Hartree773264.04933773475.81259************     0.00000    -0.00000    -0.00000
  E(xc)   -1566.57994 -1565.68777 -1507.44354     0.00000    -0.00000     0.00000
  Local  ************************************     0.00000    -0.00000     0.00000
  n-local  -556.27114  -556.24042  -771.04410    -0.89792     0.00000     0.00000
  augment    23.44748    23.51355    21.31378     0.00000     0.00000     0.00000
  Kinetic  7000.99645  6999.16691  5784.11888     7.31137    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.31828   -10.08812    -8.80692     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.67689    -0.18879     5.91509     0.00000     0.00000     0.00000
  in kB      -0.45794    -0.12772     4.00172     0.00000     0.00000     0.00000
  external pressure =        1.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2368.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000123.893769993     0.000000000  0.000000000  0.008071431

  length of vectors
     4.018630062  4.756604528123.893769993     0.248841019  0.210234001  0.008071431


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.362E-14 0.171E-12 -.243E+04   0.573E-15 -.193E-14 0.244E+04   0.242E-25 0.716E-26 -.321E+01   -.111E-13 -.104E-13 -.140E-02
   -.702E-15 -.965E-13 -.577E+03   0.171E-14 -.465E-14 0.583E+03   -.106E-25 -.366E-25 -.659E+01   0.188E-13 0.968E-14 -.618E-01
   0.449E-13 0.224E-12 0.188E+02   0.831E-15 -.425E-14 -.122E+02   -.100E-24 -.140E-27 -.659E+01   -.880E-14 -.144E-13 -.589E-01
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   0.837E-13 0.585E-14 -.480E+03   -.130E-13 0.323E-14 0.443E+03   0.133E-25 0.807E-26 0.376E+02   -.609E-13 0.828E-15 -.774E-01
   0.572E-14 0.894E-13 -.927E+03   -.147E-13 0.290E-14 0.890E+03   -.116E-25 0.141E-24 0.376E+02   -.144E-13 -.130E-15 -.774E-01
   0.301E-14 -.263E-12 -.122E+04   -.136E-13 0.343E-14 0.119E+04   -.492E-25 0.152E-24 0.376E+02   -.275E-13 0.159E-13 -.769E-01
   0.870E-13 0.600E-12 -.257E+04   -.146E-13 0.356E-14 0.253E+04   -.350E-24 0.346E-25 0.380E+02   -.435E-13 0.536E-15 -.780E-01
 -----------------------------------------------------------------------------------------------
   0.235E-11 0.213E-11 -.101E+04   0.306E-13 -.364E-13 0.114E-10   0.121E-23 -.336E-24 0.101E+04   -.948E-12 0.229E-12 -.552E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000    104.92446         0.000000      0.000000      2.431609
      0.00000      0.00000     70.95468        -0.000000     -0.000000      0.035994
      2.00932      2.37830     60.33912        -0.000000      0.000000      0.035760
      2.00932      2.37830     98.55513         0.000000     -0.000000      0.057058
      0.00000      0.00000     96.43201         0.000000     -0.000000      0.037195
      0.00000      0.00000     41.23112         0.000000     -0.000000      0.035889
      2.00932      2.37830     43.35423         0.000000      0.000000      0.036011
      2.00932      2.37830     68.83156         0.000000     -0.000000      0.035888
      0.00000      0.00000     66.70845         0.000000     -0.000000      0.035751
      0.00000      0.00000     87.93957        -0.000000     -0.000000      0.035827
      2.00932      2.37830     39.10800         0.000000      0.000000      0.035761
      0.00000      0.00000     45.47734        -0.000000     -0.000000      0.036019
      2.00932      2.37830     90.06268         0.000000     -0.000000      0.035702
      2.00932      2.37830     64.58534        -0.000000     -0.000000      0.035660
      0.00000      0.00000     49.72356         0.000000     -0.000000      0.035777
      2.00932      2.37830     51.84667        -0.000000      0.000000      0.035634
      0.00000      0.00000     62.46223        -0.000000     -0.000000      0.035754
      2.00932      2.37830     94.30890        -0.000000     -0.000000      0.036503
      0.00000      0.00000     92.18579         0.000000     -0.000000      0.035484
      0.00000      0.00000     53.96978        -0.000000     -0.000000      0.035656
      2.00932      2.37830     56.09290        -0.000000     -0.000000      0.035738
      2.00932      2.37830     47.60045        -0.000000     -0.000000      0.035930
      0.00000      0.00000     36.98489        -0.000000     -0.000000      0.035757
      0.00000      0.00000     58.21601        -0.000000      0.000000      0.035787
      2.00932      2.37830     30.61556        -0.000000      0.000000      0.036436
      2.00932      2.37830     26.36933         0.000000      0.000000      0.079556
      2.00932      2.37830     85.81646        -0.000000      0.000000      0.035927
      0.00000      0.00000     79.44712        -0.000000     -0.000000      0.035724
      2.00932      2.37830     73.07779        -0.000000     -0.000000      0.035961
      2.00932      2.37830     81.57023         0.000000      0.000000      0.035838
      2.00932      2.37830    102.80135         0.000000     -0.000000      0.352946
      0.00000      0.00000    100.67824        -0.000000     -0.000000      0.157833
      0.00000      0.00000     28.49245        -0.000000     -0.000000      0.036706
      0.00000      0.00000     24.24622         0.000000     -0.000000      0.623576
      0.00000      0.00000     83.69335         0.000000      0.000000      0.035934
      2.00932      2.37830     22.12311         0.000000     -0.000000      2.081232
      2.00932      2.37830     77.32401         0.000000     -0.000000      0.035750
      0.00000      0.00000     75.20090         0.000000      0.000000      0.035873
      0.00000      0.00000     32.73867         0.000000     -0.000000      0.035703
      2.00932      2.37830     34.86178        -0.000000     -0.000000      0.035880
      2.00932      2.37830     91.15510        -0.000000     -0.000000     -0.080770
      2.00932      2.37830     61.43154         0.000000     -0.000000     -0.080637
      0.00000      0.00000     59.30843         0.000000      0.000000     -0.080605
      0.00000      0.00000     80.53954         0.000000     -0.000000     -0.080819
      0.00000      0.00000     72.04710        -0.000000     -0.000000     -0.080880
      2.00932      2.37830     65.67776         0.000000     -0.000000     -0.080701
      0.00000      0.00000     63.55465        -0.000000     -0.000000     -0.080665
      2.00932      2.37830     78.41643         0.000000     -0.000000     -0.080864
      0.00000      0.00000     76.29332         0.000000     -0.000000     -0.080902
      0.00000      0.00000     67.80087         0.000000     -0.000000     -0.080742
      0.00000      0.00000     84.78577         0.000000     -0.000000     -0.080790
      2.00932      2.37830     86.90888        -0.000000      0.000000     -0.080786
      2.00932      2.37830     74.17021        -0.000000     -0.000000     -0.080916
      0.00000      0.00000     89.03199         0.000000     -0.000000     -0.080717
      2.00932      2.37830     69.92399         0.000000     -0.000000     -0.080808
      0.00000      0.00000     50.81598        -0.000000     -0.000000     -0.080806
      0.00000      0.00000     38.07731         0.000000     -0.000000     -0.080841
      2.00932      2.37830     27.46176         0.000000     -0.000000     -0.080947
      0.00000      0.00000     33.83109         0.000000     -0.000000     -0.080579
      2.00932      2.37830     35.95420         0.000000     -0.000000     -0.080761
      2.00932      2.37830     99.64755         0.000000     -0.000000     -0.129414
      0.00000      0.00000     97.52444        -0.000000     -0.000000     -0.075599
      0.00000      0.00000     25.33864        -0.000000     -0.000000     -0.063933
      0.00000      0.00000    101.77066        -0.000000     -0.000000     -0.050048
      2.00932      2.37830    103.89377         0.000000      0.000000     -0.341033
      2.00932      2.37830     40.20042         0.000000     -0.000000     -0.080882
      0.00000      0.00000     42.32354         0.000000     -0.000000     -0.080913
      2.00932      2.37830     44.44665        -0.000000     -0.000000     -0.080945
      2.00932      2.37830     23.21553        -0.000000      0.000000     -0.106808
      0.00000      0.00000    106.01688        -0.000000     -0.000000     -0.636696
      0.00000      0.00000     46.56976         0.000000      0.000000     -0.080945
      2.00932      2.37830     48.69287        -0.000000      0.000000     -0.080903
      2.00932      2.37830     95.40132        -0.000000     -0.000000     -0.082882
      0.00000      0.00000     93.27821        -0.000000     -0.000000     -0.080401
      2.00932      2.37830     82.66265        -0.000000     -0.000000     -0.080804
      2.00932      2.37830     52.93909         0.000000     -0.000000     -0.080701
      0.00000      0.00000     55.06221         0.000000     -0.000000     -0.080621
      2.00932      2.37830     57.18532         0.000000     -0.000000     -0.080583
      0.00000      0.00000     29.58487        -0.000000     -0.000000     -0.079286
      2.00932      2.37830     31.70798         0.000000     -0.000000     -0.080502
      2.00932      2.37830     88.90276         0.000000      0.000000      0.045082
      0.00000      0.00000     99.51831         0.000000      0.000000     -0.065974
      0.00000      0.00000     91.02587        -0.000000      0.000000      0.045251
      0.00000      0.00000     86.77965         0.000000      0.000000      0.044780
      2.00932      2.37830     84.65653        -0.000000      0.000000      0.044664
      2.00932      2.37830     93.14898         0.000000     -0.000000      0.045437
      0.00000      0.00000     95.27209        -0.000000     -0.000000      0.041682
      2.00932      2.37830     97.39520         0.000000      0.000000      0.047319
      2.00932      2.37830     80.41031        -0.000000     -0.000000      0.045158
      2.00932      2.37830     59.17920        -0.000000      0.000000      0.044554
      2.00932      2.37830     76.16409        -0.000000     -0.000000      0.045132
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.599556
      2.00932      2.37830     20.96319        -0.000000     -0.000000     -2.048500
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.044596
      2.00932      2.37830     25.20941         0.000000      0.000000      0.021093
      0.00000      0.00000     31.57875         0.000000      0.000000      0.044315
      2.00932      2.37830     29.45563         0.000000      0.000000      0.044964
      0.00000      0.00000     35.82497        -0.000000      0.000000      0.045021
      2.00932      2.37830     33.70186         0.000000      0.000000      0.044740
      0.00000      0.00000     40.07119        -0.000000      0.000000      0.045199
      2.00932      2.37830     37.94808         0.000000     -0.000000      0.045269
      0.00000      0.00000     44.31742        -0.000000      0.000000      0.044747
      2.00932      2.37830     42.19430         0.000000     -0.000000      0.044888
      0.00000      0.00000     48.56364        -0.000000      0.000000      0.045140
      2.00932      2.37830     46.44053        -0.000000      0.000000      0.044866
      0.00000      0.00000     52.80986        -0.000000      0.000000      0.045323
      2.00932      2.37830     50.68675         0.000000      0.000000      0.045343
      0.00000      0.00000     57.05608         0.000000     -0.000000      0.044605
      2.00932      2.37830     54.93297         0.000000      0.000000      0.044955
      0.00000      0.00000     61.30231         0.000000     -0.000000      0.044703
      0.00000      0.00000    103.76454        -0.000000     -0.000000     -1.812321
      0.00000      0.00000     65.54853         0.000000     -0.000000      0.045106
      2.00932      2.37830     63.42542         0.000000      0.000000      0.044979
      0.00000      0.00000     69.79475         0.000000     -0.000000      0.044714
      2.00932      2.37830     67.67164        -0.000000     -0.000000      0.044970
      0.00000      0.00000     74.04098         0.000000      0.000000      0.044873
      2.00932      2.37830     71.91787         0.000000     -0.000000      0.044690
      0.00000      0.00000     78.28720        -0.000000     -0.000000      0.045271
      0.00000      0.00000     82.53342        -0.000000     -0.000000      0.044785
      2.00932      2.37830    101.64143        -0.000000      0.000000      0.078554
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.002467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.18124238 eV

  energy  without entropy=     -804.17387390  energy(sigma->0) =     -804.17755814
 


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


    POTLOK:  cpu time      0.8786: real time      0.8832


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


 writing wavefunctions
     LOOP+:  cpu time   5603.2971: real time   5651.0150
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   669087. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     132568. kBytes
   fftplans  :      58184. kBytes
   grid      :     100853. kBytes
   one-center:         92. kBytes
   wavefun   :     347390. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5704.086
                            User time (sec):     5619.455
                          System time (sec):       84.631
                         Elapsed time (sec):     5752.931
  
                   Maximum memory used (kb):     1395780.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       827608
                          Major page faults:          123
                 Voluntary context switches:         1367
