 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  20:52:05
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  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 =    -5;   SIGMA  =   0.03  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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     16.4201: real time     16.5171
 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      0.0052: real time      0.0052


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




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


    POTLOK:  cpu time      0.8822: real time      0.8869
    SETDIJ:  cpu time      0.0110: real time      0.0115
     EDDAV:  cpu time    236.7350: real time    238.7157
 BZINTS: Fermi energy:   -2.847766;  400.000000 electrons
         Band energy:-0.423155E+04;  BLOECHL correction:   -0.010218
       DOS:  cpu time      0.0305: real time      0.0306
    CHARGE:  cpu time      5.4126: real time      5.4497
    MIXING:  cpu time      0.0304: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time    243.1017: real time    245.1252

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) :-0.7960845E+03  (-0.1487497E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8005684 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) = 0.28610E-01    rms(broyden)= 0.28610E-01
  rms(prec ) = 0.34611E-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 =         0.00000000
  eigenvalues    EBANDS =     -4231.54796200
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08445977 eV

  energy without entropy =     -796.08445977  energy(sigma->0) =     -796.08445977


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




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


    POTLOK:  cpu time      0.8801: real time      0.8860
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    297.2841: real time    299.8637
 BZINTS: Fermi energy:   -3.162527;  400.000000 electrons
         Band energy:-0.423136E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      5.2863: real time      5.3306
    MIXING:  cpu time      0.0316: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time    303.5024: real time    306.1324

 eigenvalue-minimisations  :  7464
 total energy-change (2. order) :-0.2469403E+00  (-0.2639459E-01)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8321583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.933432 electrons x Angstroem
 Tr[quadrupol]     -1889.694163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033287 eV
 added-field ion interaction         31.558102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16892E+00    rms(broyden)= 0.16892E+00
  rms(prec ) = 0.20387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1302
  0.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       332.31975126
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779034.02831333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.01811750
  PAW double counting   =     36085.05260447   -36168.32564612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.35868568
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.33140012 eV

  energy without entropy =     -796.33140012  energy(sigma->0) =     -796.33140012


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




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


    POTLOK:  cpu time      0.8765: real time      0.8831
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    288.5908: real time    291.0910
 BZINTS: Fermi energy:   -2.898674;  400.000000 electrons
         Band energy:-0.423179E+04;  BLOECHL correction:   -0.002046
       DOS:  cpu time      0.0277: real time      0.0279
    CHARGE:  cpu time      5.3977: real time      5.4510
    MIXING:  cpu time      0.0297: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time    294.9314: real time    297.4918

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) : 0.2308499E+00  (-0.7735242E-03)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8207108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982024 electrons x Angstroem
 Tr[quadrupol]     -1889.838156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036843 eV
 added-field ion interaction         33.200932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10650E+00    rms(broyden)= 0.10650E+00
  rms(prec ) = 0.13056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1842
  0.1842  0.1842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       333.95902531
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.05004181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.06216309
  PAW double counting   =     36087.42949139   -36170.70649572
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.78546428
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.10055024 eV

  energy without entropy =     -796.10055024  energy(sigma->0) =     -796.10055024


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




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


    POTLOK:  cpu time      0.8666: real time      0.8716
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    274.9704: real time    277.3502
 BZINTS: Fermi energy:   -2.855876;  400.000000 electrons
         Band energy:-0.423200E+04;  BLOECHL correction:   -0.010724
       DOS:  cpu time      0.0296: real time      0.0298
    CHARGE:  cpu time      5.3064: real time      5.3465
    MIXING:  cpu time      0.0294: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time    281.2117: real time    283.6369

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.1523070E-01  (-0.1606746E-03)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8118559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.992862 electrons x Angstroem
 Tr[quadrupol]     -1889.872524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037661 eV
 added-field ion interaction         33.567352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46407E-01    rms(broyden)= 0.46406E-01
  rms(prec ) = 0.51280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2077
  0.2285  0.1973  0.1973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.32462741
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.18565810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.06443756
  PAW double counting   =     36087.92326704   -36171.20036305
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4232.00240219
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08531954 eV

  energy without entropy =     -796.08531954  energy(sigma->0) =     -796.08531954


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




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


    POTLOK:  cpu time      0.8660: real time      0.8716
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    228.1957: real time    230.0855
 BZINTS: Fermi energy:   -2.874083;  400.000000 electrons
         Band energy:-0.423174E+04;  BLOECHL correction:   -0.005514
       DOS:  cpu time      0.0283: real time      0.0285
    CHARGE:  cpu time      5.3986: real time      5.4376
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time    234.5288: real time    236.4634

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.2238739E-02  (-0.2975307E-04)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8160500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.988023 electrons x Angstroem
 Tr[quadrupol]     -1889.867805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037295 eV
 added-field ion interaction         33.403742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69344E-01    rms(broyden)= 0.69343E-01
  rms(prec ) = 0.86515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2474
  0.2933  0.2933  0.2014  0.2014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.16138319
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.28430415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.06660712
  PAW double counting   =     36087.88859530   -36171.16622611
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.74438541
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08755828 eV

  energy without entropy =     -796.08755828  energy(sigma->0) =     -796.08755828


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




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


    POTLOK:  cpu time      0.8673: real time      0.8734
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    218.1362: real time    220.3563
 BZINTS: Fermi energy:   -2.848364;  400.000000 electrons
         Band energy:-0.423169E+04;  BLOECHL correction:   -0.009966
       DOS:  cpu time      0.0297: real time      0.0298
    CHARGE:  cpu time      5.2977: real time      5.3441
    MIXING:  cpu time      0.0320: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time    224.3719: real time    226.6451

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.3127020E-02  (-0.2043136E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8005700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994150 electrons x Angstroem
 Tr[quadrupol]     -1889.903131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037759 eV
 added-field ion interaction         33.610881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29282E-01    rms(broyden)= 0.29280E-01
  rms(prec ) = 0.35428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3551
  0.8830  0.2609  0.2609  0.1854  0.1854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36805827
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.54633636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07106330
  PAW double counting   =     36088.29268222   -36171.57058139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.69008908
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08443126 eV

  energy without entropy =     -796.08443126  energy(sigma->0) =     -796.08443126


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




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


    POTLOK:  cpu time      0.8643: real time      0.8730
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    223.2744: real time    225.1352
 BZINTS: Fermi energy:   -2.855832;  400.000000 electrons
         Band energy:-0.423180E+04;  BLOECHL correction:   -0.011074
       DOS:  cpu time      0.0296: real time      0.0298
    CHARGE:  cpu time      5.3991: real time      5.4404
    MIXING:  cpu time      0.0316: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time    229.6080: real time    231.5191

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) :-0.1143236E-02  (-0.5913638E-03)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8119551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.992764 electrons x Angstroem
 Tr[quadrupol]     -1889.883084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037653 eV
 added-field ion interaction         33.564018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39451E-01    rms(broyden)= 0.39450E-01
  rms(prec ) = 0.46295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2970
  0.7215  0.2647  0.2647  0.1903  0.1903  0.1506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.32130043
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.39386349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.06959492
  PAW double counting   =     36088.18031698   -36171.45815843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.79553669
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08557449 eV

  energy without entropy =     -796.08557449  energy(sigma->0) =     -796.08557449


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




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


    POTLOK:  cpu time      0.8661: real time      0.8711
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    212.3899: real time    214.1988
 BZINTS: Fermi energy:   -2.853457;  400.000000 electrons
         Band energy:-0.423176E+04;  BLOECHL correction:   -0.011153
       DOS:  cpu time      0.0297: real time      0.0298
    CHARGE:  cpu time      5.3125: real time      5.3485
    MIXING:  cpu time      0.0319: real time      0.0320
    --------------------------------------------
      LOOP:  cpu time    218.6392: real time    220.4894

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) : 0.2556453E-03  (-0.1415502E-05)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8116560 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993221 electrons x Angstroem
 Tr[quadrupol]     -1889.887941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037688 eV
 added-field ion interaction         33.579494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38211E-01    rms(broyden)= 0.38211E-01
  rms(prec ) = 0.44650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3746
  0.8867  0.4490  0.4490  0.2392  0.2392  0.1796  0.1796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.33674242
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.44068044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.06983456
  PAW double counting   =     36088.22143212   -36171.49934682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.76407248
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08531885 eV

  energy without entropy =     -796.08531885  energy(sigma->0) =     -796.08531885


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




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


    POTLOK:  cpu time      0.8681: real time      0.8734
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    198.8657: real time    200.5602
 BZINTS: Fermi energy:   -2.847245;  400.000000 electrons
         Band energy:-0.423168E+04;  BLOECHL correction:   -0.009841
       DOS:  cpu time      0.0301: real time      0.0302
    CHARGE:  cpu time      5.4004: real time      5.4378
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time    205.2063: real time    206.9437

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.7571298E-03  (-0.6853224E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8004126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994401 electrons x Angstroem
 Tr[quadrupol]     -1889.900140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037778 eV
 added-field ion interaction         33.619384 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30828E-01    rms(broyden)= 0.30826E-01
  rms(prec ) = 0.37122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4672
  1.3875  0.7319  0.3931  0.3931  0.2378  0.2378  0.1783  0.1783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.37654215
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.56643608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07162674
  PAW double counting   =     36088.30980170   -36171.58783041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.67903761
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08456172 eV

  energy without entropy =     -796.08456172  energy(sigma->0) =     -796.08456172


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




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


    POTLOK:  cpu time      0.8660: real time      0.8715
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    187.6726: real time    189.2656
 BZINTS: Fermi energy:   -2.851795;  400.000000 electrons
         Band energy:-0.423173E+04;  BLOECHL correction:   -0.011050
       DOS:  cpu time      0.0297: real time      0.0298
    CHARGE:  cpu time      5.3061: real time      5.3506
    MIXING:  cpu time      0.0327: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time    193.9175: real time    195.5607

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.5043142E-03  (-0.1788603E-03)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8113082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993578 electrons x Angstroem
 Tr[quadrupol]     -1889.888915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037715 eV
 added-field ion interaction         33.591537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29899E-01    rms(broyden)= 0.29898E-01
  rms(prec ) = 0.37411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4098
  1.3002  0.7411  0.3930  0.3930  0.2379  0.2379  0.1784  0.1784  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.34875764
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.48805980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07077517
  PAW double counting   =     36088.24987981   -36171.52789223
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.72929841
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08506603 eV

  energy without entropy =     -796.08506603  energy(sigma->0) =     -796.08506603


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




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


    POTLOK:  cpu time      0.8663: real time      0.8711
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    168.4348: real time    169.8608
 BZINTS: Fermi energy:   -2.850854;  400.000000 electrons
         Band energy:-0.423173E+04;  BLOECHL correction:   -0.011086
       DOS:  cpu time      0.0302: real time      0.0303
    CHARGE:  cpu time      5.3923: real time      5.4291
    MIXING:  cpu time      0.0350: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time    174.7676: real time    176.2355

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.6801063E-04  (-0.2345330E-06)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8111815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993749 electrons x Angstroem
 Tr[quadrupol]     -1889.889340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037728 eV
 added-field ion interaction         33.597322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29239E-01    rms(broyden)= 0.29239E-01
  rms(prec ) = 0.36566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4324
  1.3772  0.8380  0.3977  0.3977  0.1784  0.1784  0.2477  0.2477  0.2306  0.2306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35453006
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.49524342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07088412
  PAW double counting   =     36088.25966383   -36171.53769308
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.72791131
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08499802 eV

  energy without entropy =     -796.08499802  energy(sigma->0) =     -796.08499802


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




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


    POTLOK:  cpu time      0.8666: real time      0.8716
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time    177.4267: real time    178.9451
 BZINTS: Fermi energy:   -2.850933;  400.000000 electrons
         Band energy:-0.423174E+04;  BLOECHL correction:   -0.011145
       DOS:  cpu time      0.0297: real time      0.0298
    CHARGE:  cpu time      5.3225: real time      5.3589
    MIXING:  cpu time      0.0342: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time    183.6890: real time    185.2492

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.7647540E-04  (-0.1858652E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8113446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993740 electrons x Angstroem
 Tr[quadrupol]     -1889.886743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037727 eV
 added-field ion interaction         33.597022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37665E-01    rms(broyden)= 0.37665E-01
  rms(prec ) = 0.43611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4635
  1.1985  1.0729  0.6773  0.3139  0.3139  0.3411  0.3411  0.2417  0.2417  0.1779
  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35423108
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.48037796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07112386
  PAW double counting   =     36088.24136194   -36171.51941130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.74277390
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08507450 eV

  energy without entropy =     -796.08507450  energy(sigma->0) =     -796.08507450


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




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


    POTLOK:  cpu time      0.8666: real time      0.8716
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    182.7751: real time    184.3075
 BZINTS: Fermi energy:   -2.849713;  400.000000 electrons
         Band energy:-0.423169E+04;  BLOECHL correction:   -0.010581
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time      5.3910: real time      5.4355
    MIXING:  cpu time      0.0359: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time    189.1062: real time    190.6885

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.3771873E-03  (-0.2965849E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8010263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994048 electrons x Angstroem
 Tr[quadrupol]     -1889.891493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037751 eV
 added-field ion interaction         33.607425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27037E-01    rms(broyden)= 0.27035E-01
  rms(prec ) = 0.32287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4575
  1.5570  0.8272  0.4945  0.4945  0.3153  0.3153  0.3232  0.3232  0.2420  0.2420
  0.1780  0.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36461048
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.54082201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07176392
  PAW double counting   =     36088.28894048   -36171.56699793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.69296403
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08469731 eV

  energy without entropy =     -796.08469731  energy(sigma->0) =     -796.08469731


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




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


    POTLOK:  cpu time      0.8662: real time      0.8721
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    180.2539: real time    181.7957
 BZINTS: Fermi energy:   -2.848764;  400.000000 electrons
         Band energy:-0.423172E+04;  BLOECHL correction:   -0.010013
       DOS:  cpu time      0.0294: real time      0.0295
    CHARGE:  cpu time      5.3070: real time      5.3438
    MIXING:  cpu time      0.0359: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time    186.5013: real time    188.0862

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.3331085E-03  (-0.8792273E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8006521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994186 electrons x Angstroem
 Tr[quadrupol]     -1889.887712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037761 eV
 added-field ion interaction         33.612114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29278E-01    rms(broyden)= 0.29278E-01
  rms(prec ) = 0.35189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5474
  1.5708  1.5708  0.7834  0.5474  0.5474  0.2984  0.2984  0.3304  0.3304  0.2413
  0.2413  0.1779  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36928871
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.51533443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07167671
  PAW double counting   =     36088.27898678   -36171.55699713
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.72275663
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08436420 eV

  energy without entropy =     -796.08436420  energy(sigma->0) =     -796.08436420


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




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


    POTLOK:  cpu time      0.8666: real time      0.8715
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    175.0649: real time    176.5524
 BZINTS: Fermi energy:   -2.850858;  400.000000 electrons
         Band energy:-0.423175E+04;  BLOECHL correction:   -0.011143
       DOS:  cpu time      0.0292: real time      0.0293
    CHARGE:  cpu time      5.3844: real time      5.4213
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    181.3930: real time    182.9226

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.6885854E-03  (-0.2524094E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8113674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993831 electrons x Angstroem
 Tr[quadrupol]     -1889.881019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037734 eV
 added-field ion interaction         33.600115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37414E-01    rms(broyden)= 0.37412E-01
  rms(prec ) = 0.43401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  1.5329  1.5329  0.9027  0.9027  0.4501  0.4501  0.2959  0.2959  0.3193  0.3193
  0.2407  0.2407  0.1779  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35731663
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.47512193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07137172
  PAW double counting   =     36088.24761471   -36171.52561831
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.75138739
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08505279 eV

  energy without entropy =     -796.08505279  energy(sigma->0) =     -796.08505279


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




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


    POTLOK:  cpu time      0.8656: real time      0.8706
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    176.7880: real time    178.2887
 BZINTS: Fermi energy:   -2.849804;  400.000000 electrons
         Band energy:-0.423171E+04;  BLOECHL correction:   -0.010685
       DOS:  cpu time      0.0257: real time      0.0258
    CHARGE:  cpu time      5.3011: real time      5.3433
    MIXING:  cpu time      0.0406: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time    183.0299: real time    184.5781

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.2726857E-03  (-0.2688041E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8011026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994097 electrons x Angstroem
 Tr[quadrupol]     -1889.884349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037755 eV
 added-field ion interaction         33.609090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26675E-01    rms(broyden)= 0.26673E-01
  rms(prec ) = 0.31816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  1.9029  1.9029  1.0200  1.0200  0.7109  0.4647  0.4647  0.2948  0.2948  0.3169
  0.3169  0.2407  0.2407  0.1779  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36627185
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.52704653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07190277
  PAW double counting   =     36088.29267725   -36171.57072011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.70863712
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08478010 eV

  energy without entropy =     -796.08478010  energy(sigma->0) =     -796.08478010


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




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


    POTLOK:  cpu time      0.8652: real time      0.8718
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    171.2373: real time    172.6784
 BZINTS: Fermi energy:   -2.850654;  400.000000 electrons
         Band energy:-0.423175E+04;  BLOECHL correction:   -0.011153
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time      5.3984: real time      5.4357
    MIXING:  cpu time      0.0405: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time    177.5788: real time    179.0642

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.2528373E-03  (-0.1857899E-05)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8113325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993940 electrons x Angstroem
 Tr[quadrupol]     -1889.876041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037743 eV
 added-field ion interaction         33.603776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37271E-01    rms(broyden)= 0.37270E-01
  rms(prec ) = 0.43230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  1.9663  1.9663  1.0091  1.0091  0.5908  0.5908  0.4774  0.4774  0.2951  0.2951
  0.3208  0.3208  0.2407  0.2407  0.1779  0.1779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36096969
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.47805571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07159069
  PAW double counting   =     36088.26294507   -36171.54095737
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.75229710
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08503294 eV

  energy without entropy =     -796.08503294  energy(sigma->0) =     -796.08503294


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




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


    POTLOK:  cpu time      0.8665: real time      0.8716
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    171.5953: real time    173.3600
 BZINTS: Fermi energy:   -2.850295;  400.000000 electrons
         Band energy:-0.423171E+04;  BLOECHL correction:   -0.011074
       DOS:  cpu time      0.0286: real time      0.0287
    CHARGE:  cpu time      5.2995: real time      5.3358
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time    177.8397: real time    179.6462

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.1231422E-04  (-0.2712473E-04)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8015281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994066 electrons x Angstroem
 Tr[quadrupol]     -1889.878609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037752 eV
 added-field ion interaction         33.608043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24902E-01    rms(broyden)= 0.24901E-01
  rms(prec ) = 0.29306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  1.9949  1.9949  1.0192  1.0192  0.6390  0.6390  0.4719  0.4719  0.2951  0.2951
  0.3216  0.3216  0.1779  0.1779  0.2407  0.2407  0.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36522642
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.52205930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07191252
  PAW double counting   =     36088.29534220   -36171.57338317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.71285570
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08504525 eV

  energy without entropy =     -796.08504525  energy(sigma->0) =     -796.08504525


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




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


    POTLOK:  cpu time      0.8666: real time      0.8717
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    172.6857: real time    174.1813
 BZINTS: Fermi energy:   -2.850676;  400.000000 electrons
         Band energy:-0.423176E+04;  BLOECHL correction:   -0.011158
       DOS:  cpu time      0.0280: real time      0.0281
    CHARGE:  cpu time      5.4028: real time      5.4405
    MIXING:  cpu time      0.0428: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    179.0349: real time    180.5735

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.3859910E-05  (-0.4888620E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8049413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994007 electrons x Angstroem
 Tr[quadrupol]     -1889.870315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037748 eV
 added-field ion interaction         33.606038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40208E-01    rms(broyden)= 0.40206E-01
  rms(prec ) = 0.40488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5859
  1.9752  1.9752  1.0234  1.0234  0.6371  0.6371  0.4737  0.4737  0.2951  0.2951
  0.3220  0.3220  0.2408  0.2408  0.1779  0.1779  0.1284  0.1284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36322621
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.47216993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07163223
  PAW double counting   =     36088.26678057   -36171.54479527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.76048700
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08504139 eV

  energy without entropy =     -796.08504139  energy(sigma->0) =     -796.08504139


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




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


    POTLOK:  cpu time      0.8658: real time      0.8705
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    165.8600: real time    167.2945
 BZINTS: Fermi energy:   -2.849120;  400.000000 electrons
         Band energy:-0.423176E+04;  BLOECHL correction:   -0.010063
       DOS:  cpu time      0.0280: real time      0.0282
    CHARGE:  cpu time      5.2972: real time      5.3410
    MIXING:  cpu time      0.0435: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time    172.1034: real time    173.5868

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.6753391E-03  (-0.1793428E-03)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8006083 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994353 electrons x Angstroem
 Tr[quadrupol]     -1889.871306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037774 eV
 added-field ion interaction         33.617736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29477E-01    rms(broyden)= 0.29475E-01
  rms(prec ) = 0.35448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  1.9429  1.9429  1.0408  1.0408  0.5445  0.5445  0.5702  0.5702  0.4804  0.4804
  0.2953  0.2953  0.2407  0.2407  0.1779  0.1779  0.3179  0.3179  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.37489771
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.48793231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07161302
  PAW double counting   =     36088.29695826   -36171.57501155
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.75566297
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08436605 eV

  energy without entropy =     -796.08436605  energy(sigma->0) =     -796.08436605


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




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


    POTLOK:  cpu time      0.8650: real time      0.8714
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    162.2401: real time    163.6074
 BZINTS: Fermi energy:   -2.852145;  400.000000 electrons
         Band energy:-0.423176E+04;  BLOECHL correction:   -0.011044
       DOS:  cpu time      0.0280: real time      0.0282
    CHARGE:  cpu time      5.3912: real time      5.4284
    MIXING:  cpu time      0.0459: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    168.5791: real time    169.9905

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7004235E-03  (-0.2104496E-03)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8113350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993766 electrons x Angstroem
 Tr[quadrupol]     -1889.867024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037729 eV
 added-field ion interaction         33.597901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29774E-01    rms(broyden)= 0.29773E-01
  rms(prec ) = 0.37401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  1.9770  1.9770  0.9847  0.9847  0.6889  0.6889  0.5013  0.5013  0.4764  0.4764
  0.2953  0.2953  0.2407  0.2407  0.1779  0.1779  0.3177  0.3177  0.3386  0.3386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.35510760
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.46697717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07110864
  PAW double counting   =     36088.27391300   -36171.55196750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.75702283
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08506648 eV

  energy without entropy =     -796.08506648  energy(sigma->0) =     -796.08506648


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




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


    POTLOK:  cpu time      0.8660: real time      0.8708
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    173.7720: real time    175.2428
 BZINTS: Fermi energy:   -2.850511;  400.000000 electrons
         Band energy:-0.423173E+04;  BLOECHL correction:   -0.011118
       DOS:  cpu time      0.0294: real time      0.0295
    CHARGE:  cpu time      5.2959: real time      5.3342
    MIXING:  cpu time      0.0462: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time    180.0184: real time    181.5328

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) : 0.6591028E-05  (-0.2531204E-06)
 number of electron     400.0000014 magnetization 
 augmentation part       11.8015769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994137 electrons x Angstroem
 Tr[quadrupol]     -1889.869043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037758 eV
 added-field ion interaction         33.610458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24954E-01    rms(broyden)= 0.24954E-01
  rms(prec ) = 0.29257E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  2.2324  2.2324  1.1703  1.1703  0.9647  0.9647  0.5671  0.5671  0.5540  0.5540
  0.4292  0.4292  0.2953  0.2953  0.2407  0.2407  0.3158  0.3158  0.1779  0.1779
  0.3769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36763605
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.51024693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07184528
  PAW double counting   =     36088.28469621   -36171.56279275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.72696953
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08505989 eV

  energy without entropy =     -796.08505989  energy(sigma->0) =     -796.08505989


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




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


    POTLOK:  cpu time      0.8638: real time      0.8703
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    175.0464: real time    176.8989
 BZINTS: Fermi energy:   -2.851010;  400.000000 electrons
         Band energy:-0.423177E+04;  BLOECHL correction:   -0.011159
       DOS:  cpu time      0.0293: real time      0.0294
    CHARGE:  cpu time      5.4012: real time      5.4395
    MIXING:  cpu time      0.0486: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time    181.3981: real time    183.2960

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) : 0.1974244E-04  (-0.2710482E-04)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8111602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994044 electrons x Angstroem
 Tr[quadrupol]     -1889.860972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037751 eV
 added-field ion interaction         33.607311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29102E-01    rms(broyden)= 0.29101E-01
  rms(prec ) = 0.36446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  2.6965  2.6965  1.2235  1.0135  1.0135  0.8725  0.8094  0.8094  0.5679  0.5679
  0.4913  0.4308  0.4308  0.2953  0.2953  0.4106  0.2407  0.2407  0.1779  0.1779
  0.3158  0.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36449657
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.46066649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07152264
  PAW double counting   =     36088.26258211   -36171.54064174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.77310501
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08504014 eV

  energy without entropy =     -796.08504014  energy(sigma->0) =     -796.08504014


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




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


    POTLOK:  cpu time      0.8651: real time      0.8702
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    165.5789: real time    166.9456
 BZINTS: Fermi energy:   -2.851538;  400.000000 electrons
         Band energy:-0.423175E+04;  BLOECHL correction:   -0.011120
       DOS:  cpu time      0.0291: real time      0.0293
    CHARGE:  cpu time      5.2917: real time      5.3305
    MIXING:  cpu time      0.0500: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time    171.8270: real time    173.2382

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.3920485E-04  (-0.1760732E-06)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8112580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993987 electrons x Angstroem
 Tr[quadrupol]     -1889.860407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037746 eV
 added-field ion interaction         33.605385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29618E-01    rms(broyden)= 0.29618E-01
  rms(prec ) = 0.37122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  2.7310  2.7310  1.2293  0.9700  0.9700  0.8552  0.8552  0.8723  0.5588  0.5588
  0.5041  0.4295  0.4295  0.2953  0.2953  0.4014  0.2407  0.2407  0.3158  0.3158
  0.1779  0.1779  0.0962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36257469
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.47913469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07171102
  PAW double counting   =     36088.27185487   -36171.54990542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.75295162
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08507935 eV

  energy without entropy =     -796.08507935  energy(sigma->0) =     -796.08507935


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




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


    POTLOK:  cpu time      0.8639: real time      0.8700
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    173.7481: real time    175.1839
 BZINTS: Fermi energy:   -2.851100;  400.000000 electrons
         Band energy:-0.423172E+04;  BLOECHL correction:   -0.011117
       DOS:  cpu time      0.0267: real time      0.0268
    CHARGE:  cpu time      5.3984: real time      5.4368
    MIXING:  cpu time      0.0527: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time    180.0988: real time    181.5796

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.3468333E-04  (-0.7907051E-07)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8112188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994118 electrons x Angstroem
 Tr[quadrupol]     -1889.862643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037756 eV
 added-field ion interaction         33.609804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29546E-01    rms(broyden)= 0.29546E-01
  rms(prec ) = 0.37019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  2.8723  2.8723  1.2689  0.9215  0.9215  1.0036  1.0036  0.8521  0.5866  0.5866
  0.5781  0.5781  0.5322  0.4372  0.4372  0.2953  0.2953  0.2407  0.2407  0.1779
  0.1779  0.3159  0.3159  0.4109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36698341
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.51992876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07217146
  PAW double counting   =     36088.27831134   -36171.55637551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.71697839
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08504466 eV

  energy without entropy =     -796.08504466  energy(sigma->0) =     -796.08504466


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




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


    POTLOK:  cpu time      0.8646: real time      0.8695
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time    166.2356: real time    167.6367
 BZINTS: Fermi energy:   -2.851091;  400.000000 electrons
         Band energy:-0.423171E+04;  BLOECHL correction:   -0.011118
       DOS:  cpu time      0.0293: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time    167.1390: real time    168.5452

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.4529138E-06  (-0.2040186E-07)
 number of electron     400.0000015 magnetization 
 augmentation part       11.8112188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994126 electrons x Angstroem
 Tr[quadrupol]     -1889.862869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.037757 eV
 added-field ion interaction         33.610080 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.36725901
  Ewald energy   TEWEN  =    763826.39014448
  -Hartree energ DENC   =   -779035.52393461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1426.07220510
  PAW double counting   =     36088.27872300   -36171.55678683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4231.71328258
  atomic energy  EATOM  =     16967.60062731
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.08504512 eV

  energy without entropy =     -796.08504512  energy(sigma->0) =     -796.08504512


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




 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 -61.1700       2 -58.4444       3 -57.6126       4 -60.6240       5 -60.4400
       6 -56.1148       7 -56.2814       8 -58.2777       9 -58.1111      10 -59.7771
      11 -55.9483      12 -56.4481      13 -59.9434      14 -57.9447      15 -56.7817
      16 -56.9482      17 -57.7785      18 -60.2765      19 -60.1096      20 -57.1146
      21 -57.2807      22 -56.6150      23 -55.7818      24 -57.4467      25 -55.2813
      26 -54.9367      27 -59.6107      28 -59.1112      29 -58.6112      30 -59.2777
      31 -61.3152      32 -60.7472      33 -55.1179      34 -54.7469      35 -59.4442
      36 -54.6787      37 -58.9446      38 -58.7779      39 -55.4490      40 -55.6153
      41 -43.6989      42 -41.3678      43 -41.2019      44 -42.8667      45 -42.2001
      46 -41.7002      47 -41.5340      48 -42.7002      49 -42.5336      50 -41.8667
      51 -43.1997      52 -43.3662      53 -42.3668      54 -43.5325      55 -42.0333
      56 -40.5373      57 -39.5373      58 -38.6960      59 -39.2045      60 -39.3708
      61 -44.4011      62 -44.1928      63 -38.5106      64 -44.4930      65 -45.2744
      66 -39.7039      67 -39.8704      68 -40.0371      69 -38.2621      70 -45.3952
      71 -40.2038      72 -40.3706      73 -44.0328      74 -43.8649      75 -43.0333
      76 -40.7037      77 -40.8699      78 -41.0360      79 -38.8724      80 -39.0373
      81 -73.5310      82 -74.3393      83 -73.6973      84 -73.3647      85 -73.1983
      86 -73.8639      87 -74.0283      88 -74.2056      89 -72.8653      90 -71.2002
      91 -72.5322      92 -68.3945      93 -68.2780      94 -68.7082      95 -68.5266
      96 -69.0367      97 -68.8689      98 -69.3694      99 -69.2029     100 -69.7025
     101 -69.5359     102 -70.0358     103 -69.8691     104 -70.3693     105 -70.2026
     106 -70.7022     107 -70.5359     108 -71.0343     109 -70.8683     110 -71.3662
     111 -74.6335     112 -71.6987     113 -71.5324     114 -72.0320     115 -71.8653
     116 -72.3656     117 -72.1988     118 -72.6988     119 -73.0319     120 -74.7662
 
 
 
 E-fermi :  -2.8511     XC(G=0):  -5.1907     alpha+bet : -3.5427

 Fermi energy:        -2.8510905664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9708      2.00000
      2     -23.8281      2.00000
      3     -23.5236      2.00000
      4     -23.3584      2.00000
      5     -23.1885      2.00000
      6     -23.0220      2.00000
      7     -22.8557      2.00000
      8     -22.6894      2.00000
      9     -22.5231      2.00000
     10     -22.3567      2.00000
     11     -22.1902      2.00000
     12     -22.0237      2.00000
     13     -21.8572      2.00000
     14     -21.6906      2.00000
     15     -21.5239      2.00000
     16     -21.3572      2.00000
     17     -21.1904      2.00000
     18     -21.0237      2.00000
     19     -20.8571      2.00000
     20     -20.6908      2.00000
     21     -20.5246      2.00000
     22     -20.3586      2.00000
     23     -20.1927      2.00000
     24     -20.0267      2.00000
     25     -19.8606      2.00000
     26     -19.6943      2.00000
     27     -19.5277      2.00000
     28     -19.3610      2.00000
     29     -19.1942      2.00000
     30     -19.0275      2.00000
     31     -18.8609      2.00000
     32     -18.6943      2.00000
     33     -18.5278      2.00000
     34     -18.3613      2.00000
     35     -18.1949      2.00000
     36     -18.0277      2.00000
     37     -17.8612      2.00000
     38     -17.6822      2.00000
     39     -17.4997      2.00000
     40     -17.3552      2.00000
     41     -15.6651      2.00000
     42     -15.6060      2.00000
     43     -15.0915      2.00000
     44     -14.9675      2.00000
     45     -14.7386      2.00000
     46     -14.5845      2.00000
     47     -14.4078      2.00000
     48     -14.2434      2.00000
     49     -14.0761      2.00000
     50     -13.9099      2.00000
     51     -13.7433      2.00000
     52     -13.5769      2.00000
     53     -13.4103      2.00000
     54     -13.2438      2.00000
     55     -13.0771      2.00000
     56     -12.9104      2.00000
     57     -12.7437      2.00000
     58     -12.5770      2.00000
     59     -12.4105      2.00000
     60     -12.2440      2.00000
     61     -12.0778      2.00000
     62     -11.9117      2.00000
     63     -11.7456      2.00000
     64     -11.5796      2.00000
     65     -11.4135      2.00000
     66     -11.2472      2.00000
     67     -11.0807      2.00000
     68     -10.9142      2.00000
     69     -10.7475      2.00000
     70     -10.5808      2.00000
     71     -10.5647      2.00000
     72     -10.4141      2.00000
     73     -10.3545      2.00000
     74     -10.3026      2.00000
     75     -10.2476      2.00000
     76     -10.0810      2.00000
     77     -10.0215      2.00000
     78      -9.9304      2.00000
     79      -9.9143      2.00000
     80      -9.8587      2.00000
     81      -9.8288      2.00000
     82      -9.7476      2.00000
     83      -9.6205      2.00000
     84      -9.6198      2.00000
     85      -9.5780      2.00000
     86      -9.5571      2.00000
     87      -9.4445      2.00000
     88      -9.4085      2.00000
     89      -9.4021      2.00000
     90      -9.3872      2.00000
     91      -9.2709      2.00000
     92      -9.2181      2.00000
     93      -9.1957      2.00000
     94      -9.1568      2.00000
     95      -9.1027      2.00000
     96      -9.0070      2.00000
     97      -8.9739      2.00000
     98      -8.9655      2.00000
     99      -8.9356      2.00000
    100      -8.8332      2.00000
    101      -8.8047      2.00000
    102      -8.7689      2.00000
    103      -8.7286      2.00000
    104      -8.6649      2.00000
    105      -8.6375      2.00000
    106      -8.6024      2.00000
    107      -8.4982      2.00000
    108      -8.4711      2.00000
    109      -8.4359      2.00000
    110      -8.3317      2.00000
    111      -8.3047      2.00000
    112      -8.2694      2.00000
    113      -8.1653      2.00000
    114      -8.1383      2.00000
    115      -8.1028      2.00000
    116      -7.9987      2.00000
    117      -7.9719      2.00000
    118      -7.9361      2.00000
    119      -7.8322      2.00000
    120      -7.8054      2.00000
    121      -7.7695      2.00000
    122      -7.6656      2.00000
    123      -7.6388      2.00000
    124      -7.6030      2.00000
    125      -7.4990      2.00000
    126      -7.4722      2.00000
    127      -7.4365      2.00000
    128      -7.3324      2.00000
    129      -7.3056      2.00000
    130      -7.2701      2.00000
    131      -7.1659      2.00000
    132      -7.1389      2.00000
    133      -7.1037      2.00000
    134      -6.9994      2.00000
    135      -6.9722      2.00000
    136      -6.9374      2.00000
    137      -6.8329      2.00000
    138      -6.8056      2.00000
    139      -6.7712      2.00000
    140      -6.6666      2.00000
    141      -6.6391      2.00000
    142      -6.6050      2.00000
    143      -6.5003      2.00000
    144      -6.4727      2.00000
    145      -6.4387      2.00000
    146      -6.3340      2.00000
    147      -6.3065      2.00000
    148      -6.2725      2.00000
    149      -6.1677      2.00000
    150      -6.1404      2.00000
    151      -6.1061      2.00000
    152      -6.0015      2.00000
    153      -5.9743      2.00000
    154      -5.9397      2.00000
    155      -5.8352      2.00000
    156      -5.8082      2.00000
    157      -5.7731      2.00000
    158      -5.6688      2.00000
    159      -5.6420      2.00000
    160      -5.6066      2.00000
    161      -5.5024      2.00000
    162      -5.4757      2.00000
    163      -5.4398      2.00000
    164      -5.3360      2.00000
    165      -5.3092      2.00000
    166      -5.2729      2.00000
    167      -5.1695      2.00000
    168      -5.1426      2.00000
    169      -5.1052      2.00000
    170      -5.0029      2.00000
    171      -4.9760      2.00000
    172      -4.9356      2.00000
    173      -4.8363      2.00000
    174      -4.8093      2.00000
    175      -4.7628      2.00000
    176      -4.6695      2.00000
    177      -4.6427      2.00000
    178      -4.5772      2.00000
    179      -4.5024      2.00000
    180      -4.4761      2.00000
    181      -4.3909      2.00000
    182      -4.3333      2.00000
    183      -4.3095      2.00000
    184      -4.1578      2.00000
    185      -4.1484      2.00000
    186      -4.1427      2.00000
    187      -3.9750      2.00000
    188      -3.9690      2.00000
    189      -3.9338      2.00000
    190      -3.8027      2.00000
    191      -3.7612      2.00000
    192      -3.6174      2.00000
    193      -3.5254      2.00000
    194      -3.4610      2.00000
    195      -3.4122      2.00000
    196      -3.2481      2.00000
    197      -3.1618      2.00000
    198      -2.9901      2.00000
    199      -2.8507      1.66065
    200      -2.8190     -0.29073
    201      -2.7835      0.00000
    202      -2.0989      0.00000
    203      -1.7136      0.00000
    204      -1.6509      0.00000
    205      -1.6091      0.00000
    206      -1.4158      0.00000
    207      -1.3773      0.00000
    208      -1.2888      0.00000
    209      -1.1785      0.00000
    210      -1.0576      0.00000
    211      -0.9505      0.00000
    212      -0.9398      0.00000
    213      -0.8551      0.00000
    214      -0.7386      0.00000
    215      -0.6429      0.00000
    216      -0.5378      0.00000
    217      -0.4534      0.00000
    218      -0.3471      0.00000
    219      -0.3400      0.00000
    220      -0.2702      0.00000
    221      -0.1647      0.00000
    222      -0.0954      0.00000
    223       0.0111      0.00000
    224       0.0749      0.00000
    225       0.1823      0.00000
    226       0.2428      0.00000
    227       0.3508      0.00000
    228       0.4097      0.00000
    229       0.4531      0.00000
    230       0.5181      0.00000
    231       0.5764      0.00000
    232       0.6777      0.00000
    233       0.6850      0.00000
    234       0.7429      0.00000
    235       0.8516      0.00000
    236       0.9096      0.00000
    237       1.0182      0.00000
    238       1.0678      0.00000
    239       1.0762      0.00000
    240       1.1847      0.00000
    241       1.2429      0.00000
    242       1.2765      0.00000
    243       1.3510      0.00000
    244       1.4095      0.00000
    245       1.4697      0.00000
    246       1.5173      0.00000
    247       1.5631      0.00000
    248       1.5760      0.00000
    249       1.6835      0.00000
    250       1.6997      0.00000
    251       1.7424      0.00000
    252       1.8498      0.00000
    253       1.8808      0.00000
    254       1.9087      0.00000
    255       2.0160      0.00000
    256       2.0590      0.00000
    257       2.0748      0.00000
    258       2.1824      0.00000
    259       2.2324      0.00000
    260       2.2410      0.00000
    261       2.3489      0.00000
    262       2.3667      0.00000
    263       2.4021      0.00000
    264       2.4072      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9477      2.00000
      2     -23.8292      2.00000
      3     -23.5082      2.00000
      4     -23.3507      2.00000
      5     -23.1789      2.00000
      6     -23.0130      2.00000
      7     -22.8466      2.00000
      8     -22.6803      2.00000
      9     -22.5140      2.00000
     10     -22.3475      2.00000
     11     -22.1811      2.00000
     12     -22.0146      2.00000
     13     -21.8481      2.00000
     14     -21.6815      2.00000
     15     -21.5148      2.00000
     16     -21.3481      2.00000
     17     -21.1813      2.00000
     18     -21.0146      2.00000
     19     -20.8480      2.00000
     20     -20.6816      2.00000
     21     -20.5155      2.00000
     22     -20.3495      2.00000
     23     -20.1836      2.00000
     24     -20.0176      2.00000
     25     -19.8515      2.00000
     26     -19.6851      2.00000
     27     -19.5186      2.00000
     28     -19.3519      2.00000
     29     -19.1851      2.00000
     30     -19.0183      2.00000
     31     -18.8517      2.00000
     32     -18.6852      2.00000
     33     -18.5187      2.00000
     34     -18.3522      2.00000
     35     -18.1858      2.00000
     36     -18.0185      2.00000
     37     -17.8529      2.00000
     38     -17.6734      2.00000
     39     -17.4911      2.00000
     40     -17.3555      2.00000
     41     -15.6427      2.00000
     42     -15.5939      2.00000
     43     -15.0783      2.00000
     44     -14.9554      2.00000
     45     -14.7262      2.00000
     46     -14.5723      2.00000
     47     -14.3956      2.00000
     48     -14.2312      2.00000
     49     -14.0638      2.00000
     50     -13.8976      2.00000
     51     -13.7311      2.00000
     52     -13.5647      2.00000
     53     -13.3981      2.00000
     54     -13.2316      2.00000
     55     -13.0649      2.00000
     56     -12.8982      2.00000
     57     -12.7315      2.00000
     58     -12.5648      2.00000
     59     -12.3983      2.00000
     60     -12.2318      2.00000
     61     -12.0656      2.00000
     62     -11.8995      2.00000
     63     -11.7334      2.00000
     64     -11.5674      2.00000
     65     -11.4013      2.00000
     66     -11.2350      2.00000
     67     -11.0685      2.00000
     68     -10.9019      2.00000
     69     -10.7353      2.00000
     70     -10.5755      2.00000
     71     -10.5686      2.00000
     72     -10.4054      2.00000
     73     -10.4019      2.00000
     74     -10.2353      2.00000
     75     -10.2022      2.00000
     76     -10.0688      2.00000
     77     -10.0560      2.00000
     78      -9.9637      2.00000
     79      -9.9021      2.00000
     80      -9.8729      2.00000
     81      -9.7831      2.00000
     82      -9.7354      2.00000
     83      -9.6689      2.00000
     84      -9.6481      2.00000
     85      -9.5832      2.00000
     86      -9.5658      2.00000
     87      -9.4820      2.00000
     88      -9.4476      2.00000
     89      -9.3898      2.00000
     90      -9.3635      2.00000
     91      -9.3042      2.00000
     92      -9.2291      2.00000
     93      -9.2059      2.00000
     94      -9.1606      2.00000
     95      -9.1384      2.00000
     96      -9.0490      2.00000
     97      -8.9840      2.00000
     98      -8.9702      2.00000
     99      -8.9527      2.00000
    100      -8.8813      2.00000
    101      -8.8149      2.00000
    102      -8.8039      2.00000
    103      -8.7177      2.00000
    104      -8.7141      2.00000
    105      -8.6480      2.00000
    106      -8.6373      2.00000
    107      -8.5478      2.00000
    108      -8.4816      2.00000
    109      -8.4708      2.00000
    110      -8.3814      2.00000
    111      -8.3152      2.00000
    112      -8.3042      2.00000
    113      -8.2151      2.00000
    114      -8.1488      2.00000
    115      -8.1376      2.00000
    116      -8.0486      2.00000
    117      -7.9823      2.00000
    118      -7.9710      2.00000
    119      -7.8821      2.00000
    120      -7.8157      2.00000
    121      -7.8044      2.00000
    122      -7.7156      2.00000
    123      -7.6491      2.00000
    124      -7.6378      2.00000
    125      -7.5490      2.00000
    126      -7.4825      2.00000
    127      -7.4713      2.00000
    128      -7.3823      2.00000
    129      -7.3158      2.00000
    130      -7.3049      2.00000
    131      -7.2156      2.00000
    132      -7.1492      2.00000
    133      -7.1385      2.00000
    134      -7.0489      2.00000
    135      -6.9827      2.00000
    136      -6.9723      2.00000
    137      -6.8823      2.00000
    138      -6.8162      2.00000
    139      -6.8060      2.00000
    140      -6.7158      2.00000
    141      -6.6499      2.00000
    142      -6.6398      2.00000
    143      -6.5494      2.00000
    144      -6.4836      2.00000
    145      -6.4736      2.00000
    146      -6.3832      2.00000
    147      -6.3174      2.00000
    148      -6.3073      2.00000
    149      -6.2171      2.00000
    150      -6.1512      2.00000
    151      -6.1409      2.00000
    152      -6.0510      2.00000
    153      -5.9850      2.00000
    154      -5.9745      2.00000
    155      -5.8850      2.00000
    156      -5.8188      2.00000
    157      -5.8080      2.00000
    158      -5.7188      2.00000
    159      -5.6525      2.00000
    160      -5.6414      2.00000
    161      -5.5525      2.00000
    162      -5.4860      2.00000
    163      -5.4747      2.00000
    164      -5.3860      2.00000
    165      -5.3195      2.00000
    166      -5.3079      2.00000
    167      -5.2193      2.00000
    168      -5.1529      2.00000
    169      -5.1404      2.00000
    170      -5.0526      2.00000
    171      -4.9863      2.00000
    172      -4.9712      2.00000
    173      -4.8859      2.00000
    174      -4.8197      2.00000
    175      -4.7992      2.00000
    176      -4.7190      2.00000
    177      -4.6530      2.00000
    178      -4.6154      2.00000
    179      -4.5523      2.00000
    180      -4.4863      2.00000
    181      -4.4293      2.00000
    182      -4.3853      2.00000
    183      -4.3188      2.00000
    184      -4.2186      2.00000
    185      -4.1923      2.00000
    186      -4.1481      2.00000
    187      -4.0504      2.00000
    188      -3.9731      2.00000
    189      -3.9679      2.00000
    190      -3.8782      2.00000
    191      -3.7710      2.00000
    192      -3.7012      2.00000
    193      -3.5494      2.00000
    194      -3.5455      2.00000
    195      -3.5019      2.00000
    196      -3.2845      2.00000
    197      -3.2501      2.00000
    198      -2.9737      2.00000
    199      -2.9072      2.15117
    200      -2.8815      2.05582
    201      -2.7133     -0.07191
    202      -2.0269      0.00000
    203      -2.0187      0.00000
    204      -1.7955      0.00000
    205      -1.7230      0.00000
    206      -1.4377      0.00000
    207      -1.4000      0.00000
    208      -1.2583      0.00000
    209      -1.1842      0.00000
    210      -1.0475      0.00000
    211      -1.0001      0.00000
    212      -0.9625      0.00000
    213      -0.8548      0.00000
    214      -0.7778      0.00000
    215      -0.7616      0.00000
    216      -0.6608      0.00000
    217      -0.5683      0.00000
    218      -0.5644      0.00000
    219      -0.4846      0.00000
    220      -0.3845      0.00000
    221      -0.3144      0.00000
    222      -0.2075      0.00000
    223      -0.1463      0.00000
    224      -0.0355      0.00000
    225       0.0202      0.00000
    226       0.0232      0.00000
    227       0.1334      0.00000
    228       0.1879      0.00000
    229       0.3008      0.00000
    230       0.3545      0.00000
    231       0.4676      0.00000
    232       0.5211      0.00000
    233       0.6343      0.00000
    234       0.6878      0.00000
    235       0.8010      0.00000
    236       0.8149      0.00000
    237       0.8544      0.00000
    238       0.9676      0.00000
    239       1.0210      0.00000
    240       1.0942      0.00000
    241       1.1342      0.00000
    242       1.1876      0.00000
    243       1.3006      0.00000
    244       1.3540      0.00000
    245       1.4669      0.00000
    246       1.5203      0.00000
    247       1.5354      0.00000
    248       1.6331      0.00000
    249       1.6865      0.00000
    250       1.7412      0.00000
    251       1.7993      0.00000
    252       1.8526      0.00000
    253       1.8896      0.00000
    254       1.9656      0.00000
    255       1.9675      0.00000
    256       2.0188      0.00000
    257       2.1319      0.00000
    258       2.1415      0.00000
    259       2.1851      0.00000
    260       2.2982      0.00000
    261       2.3073      0.00000
    262       2.3514      0.00000
    263       2.4647      0.00000
    264       2.5179      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8999      2.00000
      2     -23.8412      2.00000
      3     -23.4821      2.00000
      4     -23.3392      2.00000
      5     -23.1631      2.00000
      6     -22.9983      2.00000
      7     -22.8317      2.00000
      8     -22.6654      2.00000
      9     -22.4991      2.00000
     10     -22.3327      2.00000
     11     -22.1663      2.00000
     12     -21.9997      2.00000
     13     -21.8332      2.00000
     14     -21.6666      2.00000
     15     -21.5000      2.00000
     16     -21.3332      2.00000
     17     -21.1665      2.00000
     18     -20.9997      2.00000
     19     -20.8331      2.00000
     20     -20.6668      2.00000
     21     -20.5006      2.00000
     22     -20.3346      2.00000
     23     -20.1687      2.00000
     24     -20.0028      2.00000
     25     -19.8366      2.00000
     26     -19.6703      2.00000
     27     -19.5037      2.00000
     28     -19.3370      2.00000
     29     -19.1702      2.00000
     30     -19.0034      2.00000
     31     -18.8369      2.00000
     32     -18.6703      2.00000
     33     -18.5039      2.00000
     34     -18.3374      2.00000
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     11     -22.1885      2.00000
     12     -22.0219      2.00000
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     21     -20.5228      2.00000
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     23     -20.1909      2.00000
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     27     -19.5259      2.00000
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     29     -19.1924      2.00000
     30     -19.0257      2.00000
     31     -18.8591      2.00000
     32     -18.6925      2.00000
     33     -18.5260      2.00000
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     50     -13.9184      2.00000
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 k-point     5 :       0.2000    0.2000    0.0000
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     11     -22.1794      2.00000
     12     -22.0129      2.00000
     13     -21.8464      2.00000
     14     -21.6798      2.00000
     15     -21.5131      2.00000
     16     -21.3464      2.00000
     17     -21.1796      2.00000
     18     -21.0129      2.00000
     19     -20.8462      2.00000
     20     -20.6799      2.00000
     21     -20.5137      2.00000
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     23     -20.1819      2.00000
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     27     -19.5169      2.00000
     28     -19.3501      2.00000
     29     -19.1833      2.00000
     30     -19.0166      2.00000
     31     -18.8500      2.00000
     32     -18.6834      2.00000
     33     -18.5170      2.00000
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     35     -18.1841      2.00000
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     49     -14.0654      2.00000
     50     -13.8993      2.00000
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     53     -13.3998      2.00000
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     55     -13.0665      2.00000
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     59     -12.3999      2.00000
     60     -12.2335      2.00000
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     70     -10.5908      2.00000
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     78      -9.9192      2.00000
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     84      -9.6681      2.00000
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     87      -9.5130      2.00000
     88      -9.3953      2.00000
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     11     -22.1647      2.00000
     12     -21.9981      2.00000
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     21     -20.4990      2.00000
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     23     -20.1671      2.00000
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     27     -19.5021      2.00000
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     29     -19.1686      2.00000
     30     -19.0018      2.00000
     31     -18.8353      2.00000
     32     -18.6687      2.00000
     33     -18.5022      2.00000
     34     -18.3357      2.00000
     35     -18.1694      2.00000
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     40     -17.3570      2.00000
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     44     -14.9260      2.00000
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     48     -14.2016      2.00000
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     50     -13.8680      2.00000
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 k-point     7 :       0.0000    0.4000    0.0000
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      2     -23.8609      2.00000
      3     -23.5015      2.00000
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     11     -22.1856      2.00000
     12     -22.0191      2.00000
     13     -21.8526      2.00000
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     15     -21.5193      2.00000
     16     -21.3525      2.00000
     17     -21.1858      2.00000
     18     -21.0190      2.00000
     19     -20.8524      2.00000
     20     -20.6861      2.00000
     21     -20.5199      2.00000
     22     -20.3540      2.00000
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     27     -19.5231      2.00000
     28     -19.3563      2.00000
     29     -19.1895      2.00000
     30     -19.0228      2.00000
     31     -18.8562      2.00000
     32     -18.6896      2.00000
     33     -18.5232      2.00000
     34     -18.3567      2.00000
     35     -18.1904      2.00000
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     48     -14.2659      2.00000
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     50     -13.9323      2.00000
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    200      -2.9034      2.33436
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 k-point     8 :       0.2000    0.4000    0.0000
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      2     -23.8545      2.00000
      3     -23.4918      2.00000
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      5     -23.1734      2.00000
      6     -23.0087      2.00000
      7     -22.8421      2.00000
      8     -22.6758      2.00000
      9     -22.5095      2.00000
     10     -22.3430      2.00000
     11     -22.1766      2.00000
     12     -22.0101      2.00000
     13     -21.8436      2.00000
     14     -21.6770      2.00000
     15     -21.5103      2.00000
     16     -21.3436      2.00000
     17     -21.1768      2.00000
     18     -21.0101      2.00000
     19     -20.8435      2.00000
     20     -20.6771      2.00000
     21     -20.5109      2.00000
     22     -20.3450      2.00000
     23     -20.1791      2.00000
     24     -20.0131      2.00000
     25     -19.8470      2.00000
     26     -19.6807      2.00000
     27     -19.5141      2.00000
     28     -19.3474      2.00000
     29     -19.1806      2.00000
     30     -19.0138      2.00000
     31     -18.8473      2.00000
     32     -18.6807      2.00000
     33     -18.5142      2.00000
     34     -18.3477      2.00000
     35     -18.1814      2.00000
     36     -18.0138      2.00000
     37     -17.8498      2.00000
     38     -17.6692      2.00000
     39     -17.4859      2.00000
     40     -17.3672      2.00000
     41     -15.6306      2.00000
     42     -15.5983      2.00000
     43     -15.0810      2.00000
     44     -14.9603      2.00000
     45     -14.7300      2.00000
     46     -14.5769      2.00000
     47     -14.3999      2.00000
     48     -14.2356      2.00000
     49     -14.0682      2.00000
     50     -13.9020      2.00000
     51     -13.7355      2.00000
     52     -13.5690      2.00000
     53     -13.4025      2.00000
     54     -13.2359      2.00000
     55     -13.0693      2.00000
     56     -12.9026      2.00000
     57     -12.7359      2.00000
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     62     -11.9038      2.00000
     63     -11.7378      2.00000
     64     -11.5718      2.00000
     65     -11.4056      2.00000
     66     -11.2394      2.00000
     67     -11.0729      2.00000
     68     -10.9063      2.00000
     69     -10.7396      2.00000
     70     -10.6234      2.00000
     71     -10.5729      2.00000
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     77     -10.0732      2.00000
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     84      -9.6836      2.00000
     85      -9.6028      2.00000
     86      -9.5701      2.00000
     87      -9.5384      2.00000
     88      -9.4299      2.00000
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     90      -9.3938      2.00000
     91      -9.3160      2.00000
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     94      -9.2103      2.00000
     95      -9.1319      2.00000
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 k-point     9 :       0.4000    0.4000    0.0000
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      1     -23.8870      2.00000
      2     -23.8448      2.00000
      3     -23.4760      2.00000
      4     -23.3356      2.00000
      5     -23.1587      2.00000
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     10     -22.3285      2.00000
     11     -22.1621      2.00000
     12     -21.9955      2.00000
     13     -21.8290      2.00000
     14     -21.6624      2.00000
     15     -21.4958      2.00000
     16     -21.3290      2.00000
     17     -21.1622      2.00000
     18     -20.9955      2.00000
     19     -20.8289      2.00000
     20     -20.6626      2.00000
     21     -20.4964      2.00000
     22     -20.3304      2.00000
     23     -20.1645      2.00000
     24     -19.9986      2.00000
     25     -19.8324      2.00000
     26     -19.6661      2.00000
     27     -19.4995      2.00000
     28     -19.3328      2.00000
     29     -19.1660      2.00000
     30     -18.9992      2.00000
     31     -18.8327      2.00000
     32     -18.6661      2.00000
     33     -18.4996      2.00000
     34     -18.3331      2.00000
     35     -18.1668      2.00000
     36     -17.9992      2.00000
     37     -17.8354      2.00000
     38     -17.6547      2.00000
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     40     -17.3567      2.00000
     41     -15.5912      2.00000
     42     -15.5505      2.00000
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     44     -14.9095      2.00000
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     46     -14.5262      2.00000
     47     -14.3492      2.00000
     48     -14.1850      2.00000
     49     -14.0176      2.00000
     50     -13.8514      2.00000
     51     -13.6849      2.00000
     52     -13.5184      2.00000
     53     -13.3519      2.00000
     54     -13.1853      2.00000
     55     -13.0187      2.00000
     56     -12.8520      2.00000
     57     -12.6853      2.00000
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     59     -12.3520      2.00000
     60     -12.1856      2.00000
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    201      -2.5887      0.00000
    202      -2.4363      0.00000
    203      -2.0935      0.00000
    204      -2.0346      0.00000
    205      -1.7855      0.00000
    206      -1.6701      0.00000
    207      -1.4961      0.00000
    208      -1.4643      0.00000
    209      -1.2968      0.00000
    210      -1.1931      0.00000
    211      -1.0857      0.00000
    212      -0.9953      0.00000
    213      -0.8550      0.00000
    214      -0.8094      0.00000
    215      -0.6624      0.00000
    216      -0.6148      0.00000
    217      -0.4883      0.00000
    218      -0.4346      0.00000
    219      -0.4079      0.00000
    220      -0.3098      0.00000
    221      -0.2357      0.00000
    222      -0.2161      0.00000
    223      -0.1404      0.00000
    224      -0.0520      0.00000
    225       0.0281      0.00000
    226       0.1191      0.00000
    227       0.1956      0.00000
    228       0.2882      0.00000
    229       0.3628      0.00000
    230       0.4555      0.00000
    231       0.5295      0.00000
    232       0.6225      0.00000
    233       0.6962      0.00000
    234       0.7891      0.00000
    235       0.8535      0.00000
    236       0.8627      0.00000
    237       0.9556      0.00000
    238       1.0290      0.00000
    239       1.1221      0.00000
    240       1.1952      0.00000
    241       1.2884      0.00000
    242       1.2893      0.00000
    243       1.3613      0.00000
    244       1.4547      0.00000
    245       1.5274      0.00000
    246       1.5703      0.00000
    247       1.6210      0.00000
    248       1.6898      0.00000
    249       1.6936      0.00000
    250       1.7874      0.00000
    251       1.8600      0.00000
    252       1.9538      0.00000
    253       2.0265      0.00000
    254       2.1202      0.00000
    255       2.1856      0.00000
    256       2.1930      0.00000
    257       2.2450      0.00000
    258       2.2867      0.00000
    259       2.3597      0.00000
    260       2.4532      0.00000
    261       2.4580      0.00000
    262       2.5132      0.00000
    263       2.5263      0.00000
    264       2.6199      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   8.788   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  -4.492   0.000   0.000   8.787
 -0.000  -0.000   8.788   0.000   0.000 -19.334  -0.000  -0.000
  0.014   0.018   0.000   8.842   0.000  -0.000 -19.417  -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  -3.898   0.000  -1.185   0.000   0.000  -0.221   0.000
 -3.898   1.868   0.000   0.722   0.000   0.000   0.133   0.000
  0.000   0.000   1.217   0.000   0.000   0.074   0.000   0.000
 -1.185   0.722   0.000   2.303   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.235   0.000   0.000   0.073
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.221   0.133   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      5.2937: real time      5.3340
    FORLOC:  cpu time      0.5473: real time      0.5497
    FORNL :  cpu time     55.1802: real time     55.6358
    STRESS:  cpu time    272.1224: real time    274.4855
    FORCOR:  cpu time      1.1868: real time      1.1936
    FORHAR:  cpu time      0.7459: real time      0.7498
    MIXING:  cpu time      0.0538: real time      0.0542
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -8.09422

 E6    (eV) :    -6.0615
 E8    (eV) :    -2.0327
 % E8        : 25.11
    FORVDW:  cpu time      1.9065: real time      1.9159

  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
  Hartree773360.50611773571.14053************    -0.00000    -0.00000    -0.00000
  E(xc)   -1566.57293 -1565.68702 -1507.43943     0.00000     0.00000    -0.00000
  Local  ************************************     0.00000    -0.00000     0.00000
  n-local  -556.88136  -556.61323  -771.28482    -0.78154     0.00000    -0.00000
  augment    23.48773    23.52667    21.30492    -0.00000     0.00000     0.00000
  Kinetic  7003.35361  7000.49670  5783.79013     6.82151    -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       1.63032     2.24391     4.53057     0.00000     0.00000     0.00000
  in kB       1.10295     1.51807     3.06506     0.00000     0.00000     0.00000
  external pressure =        1.90 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
 -----------------------------------------------------------------------------------------------
   -.471E-15 -.146E-12 -.243E+04   0.573E-15 -.193E-14 0.244E+04   -.486E-25 0.507E-26 -.317E+01   0.438E-13 -.867E-13 -.865E-01
   0.190E-14 0.347E-13 -.578E+03   0.171E-14 -.465E-14 0.583E+03   0.128E-26 -.101E-26 -.659E+01   -.298E-13 -.302E-13 0.106E+01
   0.497E-13 0.182E-12 0.177E+02   0.831E-15 -.425E-14 -.122E+02   -.116E-25 -.374E-25 -.659E+01   0.172E-13 -.389E-13 0.107E+01
   0.410E-13 0.995E-13 -.213E+04   0.180E-14 -.358E-14 0.213E+04   0.589E-25 0.668E-25 -.651E+01   -.201E-13 -.422E-13 0.107E+01
   0.863E-16 -.197E-13 -.201E+04   0.295E-14 -.239E-14 0.201E+04   0.321E-25 -.340E-25 -.660E+01   0.573E-13 -.195E-13 0.107E+01
   0.661E-15 -.117E-12 0.109E+04   -.987E-15 -.325E-14 -.108E+04   0.370E-25 -.845E-26 -.659E+01   -.294E-14 0.888E-13 0.107E+01
   0.468E-13 -.328E-12 0.971E+03   0.652E-14 -.339E-14 -.965E+03   0.915E-27 0.225E-25 -.659E+01   -.486E-13 -.108E-12 0.106E+01
   0.403E-13 -.714E-13 -.459E+03   0.338E-14 -.215E-14 0.464E+03   -.835E-28 -.987E-27 -.659E+01   -.261E-13 0.323E-14 0.106E+01
   -.328E-15 -.729E-13 -.340E+03   0.581E-14 -.291E-14 0.345E+03   -.121E-26 0.778E-26 -.659E+01   0.137E-13 -.252E-13 0.107E+01
   -.502E-14 -.156E-12 -.153E+04   0.864E-15 -.363E-14 0.154E+04   -.454E-26 0.599E-26 -.659E+01   0.173E-13 -.410E-13 0.107E+01
   0.364E-13 -.258E-12 0.121E+04   0.401E-14 -.333E-14 -.120E+04   -.102E-25 0.155E-25 -.659E+01   0.992E-14 0.626E-13 0.107E+01
   0.630E-15 -.255E-12 0.851E+03   0.408E-14 -.265E-14 -.846E+03   -.161E-26 0.202E-27 -.659E+01   0.102E-14 0.127E-13 0.106E+01
   0.412E-13 -.363E-12 -.165E+04   0.573E-14 -.269E-14 0.166E+04   0.150E-26 0.410E-26 -.659E+01   -.752E-13 -.398E-13 0.107E+01
   0.362E-13 0.273E-12 -.220E+03   0.617E-14 -.284E-14 0.226E+03   0.984E-26 -.908E-26 -.659E+01   -.739E-13 -.409E-13 0.107E+01
   -.368E-14 -.186E-12 0.613E+03   0.396E-14 -.470E-14 -.608E+03   -.273E-26 -.520E-26 -.659E+01   0.108E-13 0.256E-13 0.107E+01
   0.364E-13 0.152E-12 0.494E+03   -.711E-15 -.142E-14 -.489E+03   0.551E-26 -.238E-26 -.659E+01   -.501E-13 -.332E-13 0.107E+01
   0.620E-15 0.137E-13 -.101E+03   0.196E-14 -.603E-15 0.107E+03   0.105E-26 0.677E-26 -.659E+01   -.784E-14 0.108E-12 0.107E+01
   0.310E-13 0.254E-13 -.189E+04   0.120E-14 -.236E-14 0.189E+04   0.243E-25 -.187E-25 -.659E+01   -.331E-13 0.636E-13 0.107E+01
   0.111E-14 0.109E-12 -.177E+04   0.676E-14 -.182E-14 0.177E+04   -.173E-26 -.205E-27 -.659E+01   -.385E-13 -.103E-13 0.107E+01
   -.508E-15 0.867E-13 0.375E+03   0.672E-14 -.301E-14 -.369E+03   0.615E-26 -.239E-26 -.659E+01   -.636E-13 -.299E-13 0.107E+01
   0.349E-13 -.227E-12 0.256E+03   0.513E-14 -.243E-14 -.250E+03   -.241E-26 -.135E-25 -.659E+01   0.824E-14 -.278E-13 0.107E+01
   0.419E-13 0.377E-12 0.732E+03   0.594E-14 -.106E-14 -.727E+03   -.782E-26 0.279E-26 -.659E+01   0.300E-14 0.686E-15 0.106E+01
   0.339E-14 -.199E-12 0.133E+04   0.365E-14 -.168E-14 -.132E+04   0.486E-25 -.194E-26 -.659E+01   -.209E-13 -.886E-13 0.107E+01
   -.263E-14 0.951E-13 0.137E+03   0.542E-14 -.982E-15 -.131E+03   0.102E-25 -.366E-25 -.659E+01   -.323E-13 -.517E-13 0.107E+01
   0.476E-13 -.526E-13 0.169E+04   -.110E-14 -.323E-14 -.168E+04   -.116E-25 -.604E-27 -.659E+01   -.534E-14 0.189E-13 0.107E+01
   0.574E-13 0.174E-12 0.192E+04   0.231E-14 -.404E-14 -.192E+04   -.676E-27 -.397E-26 -.657E+01   -.353E-13 -.350E-13 0.104E+01
   0.282E-13 0.204E-12 -.141E+04   0.435E-14 -.247E-14 0.142E+04   0.764E-27 0.359E-26 -.659E+01   0.317E-14 0.174E-13 0.107E+01
   0.103E-14 -.227E-12 -.105E+04   0.299E-14 -.357E-14 0.106E+04   -.797E-26 -.264E-26 -.659E+01   -.338E-13 -.221E-13 0.107E+01
   0.461E-13 -.583E-13 -.697E+03   -.779E-15 -.152E-14 0.702E+03   0.969E-28 0.156E-25 -.659E+01   -.160E-13 0.129E-13 0.106E+01
   0.477E-13 -.576E-13 -.117E+04   0.323E-14 -.256E-14 0.118E+04   -.100E-26 -.237E-26 -.659E+01   -.175E-13 -.136E-13 0.107E+01
   0.391E-13 -.129E-12 -.237E+04   0.668E-14 -.205E-14 0.238E+04   -.948E-26 0.183E-25 -.472E+01   0.236E-13 0.776E-13 0.803E+00
   0.153E-14 -.312E-12 -.224E+04   0.432E-14 -.101E-14 0.225E+04   -.105E-25 0.134E-25 -.654E+01   -.590E-13 -.973E-14 0.105E+01
   0.810E-15 0.110E-12 0.180E+04   0.230E-14 -.106E-14 -.180E+04   0.582E-27 0.836E-26 -.660E+01   -.164E-13 -.157E-13 0.106E+01
   0.200E-14 0.409E-12 0.204E+04   0.612E-14 -.363E-14 -.204E+04   0.147E-27 -.760E-28 -.640E+01   -.209E-14 0.389E-14 0.942E+00
   0.267E-14 -.183E-12 -.129E+04   0.130E-14 -.599E-15 0.130E+04   0.419E-26 0.158E-25 -.659E+01   0.287E-14 0.142E-13 0.107E+01
   0.460E-13 -.740E-13 0.214E+04   0.413E-14 -.120E-14 -.214E+04   0.623E-27 0.133E-27 -.604E+01   -.522E-13 -.684E-13 0.329E+00
   0.323E-13 0.226E-12 -.935E+03   0.641E-14 -.274E-14 0.941E+03   -.150E-26 0.881E-26 -.659E+01   -.280E-13 0.306E-13 0.107E+01
   -.167E-14 0.379E-13 -.816E+03   0.825E-14 -.149E-14 0.822E+03   0.724E-27 0.312E-27 -.659E+01   -.104E-13 0.143E-13 0.106E+01
   0.171E-14 -.322E-13 0.157E+04   0.789E-14 -.312E-14 -.156E+04   -.102E-27 -.908E-26 -.659E+01   -.266E-13 0.159E-13 0.107E+01
   0.434E-13 0.805E-13 0.145E+04   0.689E-14 -.124E-14 -.144E+04   0.104E-25 -.521E-26 -.659E+01   -.372E-13 -.665E-13 0.107E+01
   0.289E-14 0.657E-13 -.427E+03   0.555E-15 -.530E-15 0.433E+03   -.732E-27 0.314E-27 -.602E+01   -.703E-14 -.758E-14 0.267E+00
   0.386E-14 0.448E-13 -.101E+02   0.146E-14 -.368E-15 0.158E+02   -.342E-28 0.200E-26 -.602E+01   0.542E-15 -.130E-13 0.267E+00
   0.395E-15 0.344E-13 0.197E+02   0.127E-14 -.388E-15 -.140E+02   0.694E-27 -.110E-26 -.602E+01   -.890E-14 -.563E-14 0.267E+00
   0.642E-15 -.598E-14 -.278E+03   0.124E-14 -.491E-15 0.284E+03   -.121E-30 -.706E-28 -.602E+01   -.863E-14 -.251E-14 0.266E+00
   0.619E-15 0.000E+00 -.159E+03   0.134E-14 -.324E-15 0.165E+03   -.150E-28 0.604E-28 -.602E+01   -.395E-14 -.864E-14 0.266E+00
   0.375E-14 -.314E-13 -.697E+02   0.169E-14 -.639E-15 0.753E+02   0.333E-27 0.254E-27 -.602E+01   -.945E-14 -.398E-14 0.266E+00
   -.925E-16 0.120E-13 -.399E+02   0.135E-14 0.174E-15 0.456E+02   -.372E-28 0.423E-27 -.602E+01   0.623E-14 0.165E-13 0.267E+00
   0.584E-14 0.120E-13 -.248E+03   0.182E-14 0.362E-16 0.254E+03   -.611E-28 -.224E-27 -.602E+01   -.997E-14 0.514E-14 0.266E+00
   -.480E-15 -.269E-13 -.219E+03   0.185E-14 -.567E-15 0.224E+03   0.397E-28 0.114E-26 -.602E+01   -.686E-14 0.509E-14 0.266E+00
   0.798E-15 -.149E-14 -.994E+02   0.192E-14 0.290E-16 0.105E+03   -.229E-28 -.104E-28 -.602E+01   0.504E-14 0.854E-15 0.266E+00
   0.293E-15 0.120E-13 -.338E+03   0.143E-14 -.264E-16 0.343E+03   0.994E-28 -.260E-27 -.602E+01   0.355E-14 0.864E-14 0.266E+00
   0.361E-14 -.161E-12 -.367E+03   0.175E-14 -.536E-15 0.373E+03   0.261E-27 -.591E-27 -.602E+01   -.253E-14 0.909E-14 0.267E+00
   0.879E-14 0.120E-12 -.189E+03   0.153E-14 0.172E-15 0.194E+03   0.391E-28 0.162E-28 -.602E+01   -.745E-14 0.413E-14 0.266E+00
   -.736E-15 -.986E-13 -.397E+03   0.189E-14 0.131E-15 0.403E+03   -.119E-27 0.271E-27 -.602E+01   0.792E-14 -.419E-14 0.267E+00
   0.457E-14 -.299E-13 -.129E+03   0.903E-15 -.366E-15 0.135E+03   0.767E-28 0.857E-28 -.602E+01   0.686E-15 0.440E-14 0.266E+00
   0.125E-14 0.224E-13 0.139E+03   0.134E-14 -.324E-15 -.133E+03   -.148E-27 -.105E-27 -.602E+01   0.226E-16 0.281E-14 0.266E+00
   0.860E-16 -.112E-13 0.317E+03   0.567E-15 -.527E-15 -.312E+03   0.184E-27 -.493E-27 -.602E+01   0.721E-14 -.160E-13 0.266E+00
   0.100E-13 0.568E-13 0.466E+03   0.102E-14 -.689E-16 -.461E+03   0.134E-27 0.259E-27 -.602E+01   -.496E-14 -.168E-13 0.266E+00
   0.139E-15 -.254E-13 0.377E+03   0.183E-14 -.681E-15 -.371E+03   -.249E-27 0.143E-27 -.602E+01   0.188E-14 0.689E-14 0.266E+00
   0.353E-14 0.150E-12 0.347E+03   -.646E-15 -.271E-15 -.342E+03   -.163E-27 0.475E-27 -.602E+01   0.466E-14 -.164E-14 0.266E+00
   0.980E-14 -.598E-13 -.546E+03   0.162E-14 -.748E-16 0.552E+03   -.916E-27 -.116E-26 -.602E+01   0.263E-14 -.390E-14 0.267E+00
   -.362E-15 0.329E-13 -.516E+03   0.188E-14 -.578E-15 0.522E+03   -.657E-28 -.512E-28 -.602E+01   0.512E-14 0.655E-15 0.267E+00
   -.804E-15 -.269E-13 0.496E+03   0.108E-14 -.210E-15 -.491E+03   -.140E-27 -.561E-27 -.601E+01   0.156E-14 -.640E-14 0.279E+00
   -.324E-15 0.478E-13 -.576E+03   0.180E-14 -.399E-15 0.581E+03   -.332E-26 0.159E-27 -.602E+01   -.954E-14 -.411E-14 0.259E+00
   0.264E-14 -.102E-12 -.614E+03   0.211E-14 -.684E-16 0.620E+03   0.202E-26 -.312E-28 -.594E+01   -.349E-14 0.195E-13 0.105E+00
   0.436E-14 -.194E-13 0.288E+03   0.160E-14 -.257E-15 -.282E+03   0.134E-26 0.870E-27 -.602E+01   0.143E-14 -.269E-14 0.266E+00
   0.380E-15 0.822E-14 0.258E+03   0.142E-14 0.743E-16 -.252E+03   -.104E-26 -.326E-27 -.602E+01   -.787E-14 0.236E-13 0.266E+00
   0.709E-14 0.456E-13 0.228E+03   0.169E-14 -.526E-15 -.222E+03   -.352E-27 -.854E-27 -.602E+01   -.154E-13 -.115E-13 0.266E+00
   0.949E-14 -.120E-13 0.524E+03   0.168E-14 -.658E-15 -.519E+03   0.735E-29 -.711E-28 -.604E+01   -.987E-14 -.116E-13 0.223E+00
   -.145E-15 0.120E-13 -.609E+03   0.456E-15 -.103E-15 0.615E+03   -.594E-27 0.173E-26 -.587E+01   0.700E-14 -.118E-13 -.250E+00
   -.786E-15 0.127E-13 0.198E+03   0.122E-14 -.487E-16 -.193E+03   -.383E-28 -.393E-28 -.602E+01   -.673E-14 -.182E-14 0.266E+00
   0.928E-14 0.448E-14 0.169E+03   0.112E-14 0.170E-15 -.163E+03   0.706E-27 0.376E-27 -.602E+01   -.177E-14 -.459E-14 0.266E+00
   0.610E-14 0.299E-13 -.487E+03   0.160E-14 0.719E-16 0.492E+03   -.110E-27 0.792E-29 -.602E+01   -.120E-13 0.691E-14 0.267E+00
   0.140E-16 -.146E-12 -.457E+03   0.152E-14 -.155E-15 0.462E+03   -.105E-27 -.598E-27 -.602E+01   -.133E-13 -.895E-14 0.267E+00
   0.641E-14 0.329E-13 -.308E+03   0.152E-14 -.153E-15 0.314E+03   -.306E-29 -.184E-27 -.602E+01   -.248E-15 0.336E-14 0.266E+00
   0.725E-14 -.642E-13 0.109E+03   0.148E-14 0.777E-16 -.103E+03   0.360E-27 0.972E-27 -.602E+01   -.337E-14 0.520E-15 0.267E+00
   -.847E-15 0.523E-13 0.792E+02   0.177E-14 -.513E-15 -.735E+02   0.369E-27 0.213E-27 -.602E+01   -.112E-13 -.576E-16 0.267E+00
   0.365E-14 0.106E-12 0.494E+02   0.212E-14 0.119E-15 -.438E+02   -.265E-28 -.643E-28 -.602E+01   0.799E-15 0.329E-14 0.267E+00
   -.754E-15 -.187E-13 0.437E+03   0.157E-14 -.237E-15 -.431E+03   -.163E-28 -.254E-27 -.602E+01   -.376E-14 -.581E-14 0.266E+00
   0.456E-14 0.987E-13 0.407E+03   0.158E-14 0.170E-15 -.401E+03   0.158E-27 -.150E-27 -.602E+01   -.275E-14 0.248E-14 0.266E+00
   0.605E-13 0.236E-12 -.167E+04   -.124E-14 0.241E-14 0.163E+04   -.925E-26 -.382E-25 0.376E+02   -.113E-12 -.515E-14 0.133E+01
   0.125E-14 -.696E-13 -.242E+04   -.425E-15 0.220E-14 0.238E+04   -.845E-25 -.144E-25 0.375E+02   -.974E-13 -.122E-13 0.133E+01
   -.568E-14 -.216E-12 -.182E+04   -.350E-14 0.189E-14 0.178E+04   0.111E-25 -.158E-26 0.376E+02   0.323E-13 -.439E-14 0.133E+01
   -.317E-14 -.152E-12 -.152E+04   0.228E-14 -.272E-15 0.149E+04   0.117E-25 0.333E-26 0.376E+02   0.351E-13 -.282E-13 0.133E+01
   0.561E-13 -.308E-12 -.138E+04   -.805E-14 0.164E-14 0.134E+04   0.113E-25 0.223E-27 0.376E+02   0.264E-13 0.295E-14 0.133E+01
   0.576E-13 0.808E-13 -.197E+04   -.422E-14 0.178E-14 0.193E+04   -.178E-25 -.535E-27 0.376E+02   -.934E-15 0.665E-13 0.133E+01
   -.325E-14 0.167E-12 -.212E+04   -.104E-13 0.420E-14 0.208E+04   0.383E-27 -.476E-26 0.376E+02   0.480E-13 -.918E-13 0.134E+01
   0.665E-13 -.396E-13 -.227E+04   -.105E-14 -.881E-15 0.223E+04   0.568E-25 -.302E-25 0.376E+02   -.782E-13 -.876E-13 0.134E+01
   0.575E-13 0.186E-12 -.108E+04   0.761E-14 -.696E-16 0.104E+04   -.609E-26 -.172E-25 0.376E+02   -.711E-13 -.793E-13 0.133E+01
   0.735E-13 -.311E-12 0.411E+03   0.594E-14 -.446E-15 -.450E+03   -.100E-25 -.407E-26 0.376E+02   0.383E-13 0.759E-13 0.134E+01
   0.807E-13 0.490E-12 -.780E+03   0.596E-14 -.137E-15 0.741E+03   -.693E-28 0.337E-25 0.376E+02   -.772E-15 0.555E-14 0.133E+01
   0.287E-14 -.481E-13 0.296E+04   0.477E-14 -.496E-15 -.300E+04   0.272E-28 0.158E-25 0.392E+02   -.855E-14 0.667E-13 0.784E-01
   0.727E-13 -.312E-12 0.302E+04   -.555E-14 0.208E-14 -.306E+04   -.204E-27 -.193E-26 0.426E+02   -.465E-13 -.938E-13 -.254E+01
   0.181E-14 -.667E-12 0.264E+04   0.461E-14 0.517E-15 -.268E+04   0.471E-26 0.145E-26 0.375E+02   0.235E-13 -.867E-14 0.133E+01
   0.791E-13 0.308E-12 0.279E+04   -.177E-13 0.215E-14 -.283E+04   0.250E-26 0.325E-27 0.377E+02   -.331E-13 0.454E-13 0.118E+01
   0.154E-14 -.707E-13 0.235E+04   -.796E-15 0.329E-14 -.239E+04   0.807E-26 -.826E-26 0.376E+02   -.607E-13 -.376E-13 0.133E+01
   0.790E-13 -.257E-13 0.250E+04   -.132E-13 0.374E-14 -.253E+04   -.126E-25 -.143E-25 0.376E+02   -.187E-13 -.373E-13 0.133E+01
   0.177E-14 -.237E-12 0.205E+04   -.195E-15 0.200E-14 -.209E+04   0.547E-26 -.321E-25 0.376E+02   -.507E-13 -.795E-13 0.133E+01
   0.584E-13 0.512E-12 0.220E+04   -.140E-14 -.108E-14 -.224E+04   -.628E-27 -.181E-25 0.376E+02   -.121E-12 -.111E-12 0.133E+01
   -.416E-14 0.241E-13 0.175E+04   0.724E-14 -.138E-15 -.179E+04   0.107E-24 0.117E-26 0.376E+02   0.112E-12 0.852E-13 0.133E+01
   0.521E-13 -.249E-13 0.190E+04   -.152E-13 0.342E-14 -.194E+04   -.897E-26 0.127E-25 0.376E+02   0.280E-13 0.173E-12 0.133E+01
   0.157E-14 0.263E-12 0.145E+04   0.630E-14 -.102E-14 -.149E+04   0.635E-26 0.233E-26 0.376E+02   0.315E-13 0.124E-12 0.133E+01
   0.743E-13 0.467E-13 0.160E+04   -.146E-13 0.502E-14 -.164E+04   0.257E-25 -.355E-25 0.376E+02   -.931E-14 -.167E-12 0.133E+01
   -.258E-15 0.407E-12 0.116E+04   0.262E-14 0.728E-15 -.119E+04   0.157E-26 -.119E-25 0.376E+02   0.421E-14 0.105E-12 0.133E+01
   0.688E-13 -.192E-12 0.130E+04   -.161E-13 0.315E-14 -.134E+04   0.956E-26 0.331E-26 0.376E+02   -.467E-13 0.461E-13 0.133E+01
   0.397E-14 0.144E-12 0.858E+03   -.207E-14 0.340E-14 -.897E+03   0.331E-27 -.380E-25 0.376E+02   -.502E-13 -.244E-13 0.133E+01
   0.685E-13 0.226E-12 0.101E+04   -.126E-13 0.351E-14 -.105E+04   0.113E-25 0.142E-25 0.376E+02   -.761E-13 -.704E-13 0.133E+01
   -.216E-14 0.354E-13 0.560E+03   -.121E-13 0.332E-14 -.599E+03   -.203E-26 0.123E-25 0.376E+02   -.214E-13 0.306E-13 0.134E+01
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   -.539E-15 0.600E-13 0.263E+03   -.206E-14 0.178E-14 -.301E+03   0.861E-27 -.830E-26 0.376E+02   -.776E-13 0.158E-12 0.134E+01
   -.891E-14 0.252E-12 -.270E+04   0.193E-14 0.141E-14 0.266E+04   0.313E-24 0.576E-25 0.372E+02   0.775E-14 -.170E-12 0.760E+00
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   0.752E-13 0.407E-12 0.114E+03   -.147E-13 0.495E-14 -.153E+03   0.579E-26 0.163E-25 0.376E+02   -.880E-13 -.530E-13 0.133E+01
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   0.727E-13 0.305E-12 -.184E+03   -.160E-13 0.311E-14 0.145E+03   -.177E-26 0.421E-27 0.376E+02   -.550E-13 -.753E-14 0.133E+01
   0.654E-14 0.295E-13 -.631E+03   -.600E-14 0.326E-14 0.592E+03   -.282E-27 -.336E-25 0.376E+02   0.441E-13 -.708E-13 0.133E+01
   0.730E-13 -.221E-12 -.482E+03   -.130E-13 0.323E-14 0.443E+03   -.972E-28 0.236E-26 0.376E+02   0.450E-13 0.322E-14 0.133E+01
   0.102E-14 -.125E-12 -.928E+03   -.147E-13 0.290E-14 0.890E+03   -.101E-26 0.187E-25 0.376E+02   -.481E-13 -.511E-13 0.133E+01
   0.493E-14 -.842E-13 -.123E+04   -.136E-13 0.343E-14 0.119E+04   0.125E-26 0.242E-26 0.376E+02   -.420E-13 -.602E-13 0.133E+01
   0.894E-13 0.706E-12 -.257E+04   -.146E-13 0.356E-14 0.253E+04   0.448E-25 0.176E-25 0.381E+02   0.500E-13 0.314E-13 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.232E-11 0.868E-12 -.111E+04   0.306E-13 -.364E-13 0.114E-10   0.598E-24 -.468E-25 0.101E+04   -.138E-11 -.739E-12 0.976E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000    104.92446         0.000000     -0.000000      2.279987
      0.00000      0.00000     70.95468        -0.000000     -0.000000      0.036188
      2.00932      2.37830     60.33912        -0.000000      0.000000      0.036088
      2.00932      2.37830     98.55513         0.000000      0.000000      0.057490
      0.00000      0.00000     96.43201        -0.000000     -0.000000      0.037624
      0.00000      0.00000     41.23112        -0.000000     -0.000000      0.036121
      2.00932      2.37830     43.35423         0.000000      0.000000      0.036413
      2.00932      2.37830     68.83156         0.000000     -0.000000      0.036248
      0.00000      0.00000     66.70845         0.000000     -0.000000      0.036222
      0.00000      0.00000     87.93957         0.000000     -0.000000      0.036148
      2.00932      2.37830     39.10800        -0.000000      0.000000      0.036127
      0.00000      0.00000     45.47734        -0.000000     -0.000000      0.036408
      2.00932      2.37830     90.06268        -0.000000     -0.000000      0.036167
      2.00932      2.37830     64.58534        -0.000000     -0.000000      0.036029
      0.00000      0.00000     49.72356         0.000000      0.000000      0.036075
      2.00932      2.37830     51.84667         0.000000     -0.000000      0.035940
      0.00000      0.00000     62.46223         0.000000     -0.000000      0.036182
      2.00932      2.37830     94.30890        -0.000000      0.000000      0.036927
      0.00000      0.00000     92.18579         0.000000     -0.000000      0.035840
      0.00000      0.00000     53.96978        -0.000000      0.000000      0.035919
      2.00932      2.37830     56.09290        -0.000000     -0.000000      0.035955
      2.00932      2.37830     47.60045        -0.000000      0.000000      0.036227
      0.00000      0.00000     36.98489         0.000000     -0.000000      0.036126
      0.00000      0.00000     58.21601        -0.000000     -0.000000      0.036145
      2.00932      2.37830     30.61556         0.000000      0.000000      0.037204
      2.00932      2.37830     26.36933         0.000000     -0.000000      0.050380
      2.00932      2.37830     85.81646         0.000000     -0.000000      0.036315
      0.00000      0.00000     79.44712         0.000000     -0.000000      0.035998
      2.00932      2.37830     73.07779        -0.000000      0.000000      0.036220
      2.00932      2.37830     81.57023        -0.000000      0.000000      0.036234
      2.00932      2.37830    102.80135        -0.000000     -0.000000      0.390528
      0.00000      0.00000    100.67824        -0.000000     -0.000000      0.155762
      0.00000      0.00000     28.49245         0.000000      0.000000      0.033317
      0.00000      0.00000     24.24622         0.000000      0.000000      0.348031
      0.00000      0.00000     83.69335        -0.000000     -0.000000      0.036229
      2.00932      2.37830     22.12311        -0.000000      0.000000      1.240251
      2.00932      2.37830     77.32401         0.000000      0.000000      0.036031
      0.00000      0.00000     75.20090        -0.000000      0.000000      0.036181
      0.00000      0.00000     32.73867         0.000000     -0.000000      0.036143
      2.00932      2.37830     34.86178         0.000000     -0.000000      0.036274
      2.00932      2.37830     91.15510         0.000000     -0.000000     -0.080714
      2.00932      2.37830     61.43154        -0.000000     -0.000000     -0.080637
      0.00000      0.00000     59.30843         0.000000     -0.000000     -0.080632
      0.00000      0.00000     80.53954        -0.000000     -0.000000     -0.080831
      0.00000      0.00000     72.04710         0.000000     -0.000000     -0.080940
      2.00932      2.37830     65.67776        -0.000000     -0.000000     -0.080759
      0.00000      0.00000     63.55465        -0.000000     -0.000000     -0.080693
      2.00932      2.37830     78.41643         0.000000     -0.000000     -0.080843
      0.00000      0.00000     76.29332        -0.000000      0.000000     -0.080894
      0.00000      0.00000     67.80087         0.000000     -0.000000     -0.080939
      0.00000      0.00000     84.78577        -0.000000      0.000000     -0.080747
      2.00932      2.37830     86.90888         0.000000      0.000000     -0.080760
      2.00932      2.37830     74.17021        -0.000000     -0.000000     -0.080945
      0.00000      0.00000     89.03199        -0.000000     -0.000000     -0.080713
      2.00932      2.37830     69.92399        -0.000000     -0.000000     -0.080975
      0.00000      0.00000     50.81598         0.000000     -0.000000     -0.080801
      0.00000      0.00000     38.07731        -0.000000     -0.000000     -0.080727
      2.00932      2.37830     27.46176        -0.000000      0.000000     -0.084375
      0.00000      0.00000     33.83109         0.000000      0.000000     -0.080710
      2.00932      2.37830     35.95420         0.000000     -0.000000     -0.080737
      2.00932      2.37830     99.64755        -0.000000     -0.000000     -0.130352
      0.00000      0.00000     97.52444         0.000000     -0.000000     -0.074931
      0.00000      0.00000     25.33864         0.000000     -0.000000     -0.083182
      0.00000      0.00000    101.77066         0.000000     -0.000000     -0.053606
      2.00932      2.37830    103.89377        -0.000000     -0.000000     -0.415470
      2.00932      2.37830     40.20042         0.000000     -0.000000     -0.080776
      0.00000      0.00000     42.32354         0.000000     -0.000000     -0.080832
      2.00932      2.37830     44.44665        -0.000000      0.000000     -0.080966
      2.00932      2.37830     23.21553        -0.000000     -0.000000     -0.165242
      0.00000      0.00000    106.01688        -0.000000     -0.000000     -0.600989
      0.00000      0.00000     46.56976         0.000000      0.000000     -0.080963
      2.00932      2.37830     48.69287        -0.000000     -0.000000     -0.080909
      2.00932      2.37830     95.40132        -0.000000     -0.000000     -0.082707
      0.00000      0.00000     93.27821        -0.000000     -0.000000     -0.080269
      2.00932      2.37830     82.66265        -0.000000     -0.000000     -0.080816
      2.00932      2.37830     52.93909         0.000000      0.000000     -0.080665
      0.00000      0.00000     55.06221        -0.000000      0.000000     -0.080558
      2.00932      2.37830     57.18532         0.000000      0.000000     -0.080659
      0.00000      0.00000     29.58487        -0.000000      0.000000     -0.079773
      2.00932      2.37830     31.70798         0.000000     -0.000000     -0.080917
      2.00932      2.37830     88.90276         0.000000      0.000000      0.045307
      0.00000      0.00000     99.51831        -0.000000     -0.000000     -0.066896
      0.00000      0.00000     91.02587        -0.000000     -0.000000      0.045469
      0.00000      0.00000     86.77965         0.000000      0.000000      0.045160
      2.00932      2.37830     84.65653         0.000000     -0.000000      0.044983
      2.00932      2.37830     93.14898         0.000000     -0.000000      0.045724
      0.00000      0.00000     95.27209        -0.000000      0.000000      0.042067
      2.00932      2.37830     97.39520         0.000000     -0.000000      0.048047
      2.00932      2.37830     80.41031        -0.000000      0.000000      0.045548
      2.00932      2.37830     59.17920         0.000000      0.000000      0.044946
      2.00932      2.37830     76.16409         0.000000      0.000000      0.045530
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.289302
      2.00932      2.37830     20.96319         0.000000      0.000000     -1.135517
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.047426
      2.00932      2.37830     25.20941        -0.000000      0.000000      0.052702
      0.00000      0.00000     31.57875        -0.000000     -0.000000      0.045194
      2.00932      2.37830     29.45563        -0.000000     -0.000000      0.046349
      0.00000      0.00000     35.82497         0.000000      0.000000      0.045571
      2.00932      2.37830     33.70186        -0.000000      0.000000      0.045337
      0.00000      0.00000     40.07119         0.000000      0.000000      0.045662
      2.00932      2.37830     37.94808         0.000000     -0.000000      0.045572
      0.00000      0.00000     44.31742        -0.000000      0.000000      0.045205
      2.00932      2.37830     42.19430         0.000000     -0.000000      0.045222
      0.00000      0.00000     48.56364        -0.000000     -0.000000      0.045511
      2.00932      2.37830     46.44053         0.000000      0.000000      0.045314
      0.00000      0.00000     52.80986         0.000000     -0.000000      0.045654
      2.00932      2.37830     50.68675         0.000000      0.000000      0.045714
      0.00000      0.00000     57.05608         0.000000      0.000000      0.044960
      2.00932      2.37830     54.93297        -0.000000     -0.000000      0.045227
      0.00000      0.00000     61.30231        -0.000000     -0.000000      0.045075
      0.00000      0.00000    103.76454        -0.000000     -0.000000     -1.709859
      0.00000      0.00000     65.54853         0.000000      0.000000      0.045534
      2.00932      2.37830     63.42542        -0.000000     -0.000000      0.045482
      0.00000      0.00000     69.79475         0.000000      0.000000      0.045190
      2.00932      2.37830     67.67164        -0.000000      0.000000      0.045489
      0.00000      0.00000     74.04098         0.000000      0.000000      0.045317
      2.00932      2.37830     71.91787        -0.000000     -0.000000      0.045086
      0.00000      0.00000     78.28720         0.000000     -0.000000      0.045661
      0.00000      0.00000     82.53342        -0.000000     -0.000000      0.045266
      2.00932      2.37830    101.64143         0.000000      0.000000      0.082332
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.036676


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.17926798 eV

  energy  without entropy=     -804.17926798  energy(sigma->0) =     -804.17926798
 


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


    POTLOK:  cpu time      0.8756: real time      0.8806


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


 writing wavefunctions
     LOOP+:  cpu time   5660.4608: real time   5709.3775
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -2.851091;  400.000000 electrons
         Band energy:-0.423171E+04;  BLOECHL correction:   -0.011118

 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):     5759.437
                            User time (sec):     5671.498
                          System time (sec):       87.939
                         Elapsed time (sec):     5809.557
  
                   Maximum memory used (kb):     1426188.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       695573
                          Major page faults:          109
                 Voluntary context switches:         1453
