 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Dec 13 2017 12:04:02) complex           
 executed on             LinuxGNU date 2018.11.28  10:28:20
 running on   56 total cores
 distrk:  each k-point on   56 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   56 groups


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


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Ti_sv 26Sep2005               
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So 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 O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  2       EATOM=-1588.0892
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)


 POSCAR: O72Ti36                                 
  positions in direct lattice
  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  0.333  0.333  0.709-  90 1.93  94 1.93  89 2.00
   2  0.333  0.667  0.291-  99 1.93 100 1.93  96 2.00
   3  0.500  0.667  0.041-  91 1.93  98 1.93  99 2.00
   4  0.500  0.833  0.209-  88 1.93  99 1.93  98 2.00
   5  0.333  0.833  0.959-  98 1.93 101 1.93  97 2.00
   6  0.500  0.833  0.791-  73 1.93  97 1.93  98 2.00
   7  0.333  0.833  0.541-  95 1.93  96 1.93  97 2.00
   8  0.333  0.667  0.709-  90 1.93  97 1.93  96 2.00
   9  0.500  0.667  0.459-  78 1.93  96 1.93  99 2.00
  10  0.833  0.000  0.459- 108 1.93 104 1.93  86 2.00
  11  0.333  0.333  0.291-  92 1.93  87 1.93  89 2.00
  12  0.500  0.500  0.209-  92 1.93  99 1.93  91 2.00
  13  0.333  0.500  0.959-  91 1.93  77 1.93  90 2.00
  14  0.500  0.500  0.791-  85 1.93  90 1.93  91 2.00
  15  0.333  0.500  0.541-  89 1.93  96 1.93  90 2.00
  16  0.833  0.667  0.041-  83 1.93  82 1.93  80 2.00
  17  0.500  0.333  0.459-  89 1.93 107 1.93  92 2.00
  18  0.333  0.000  0.291-  88 1.93  76 1.93  95 2.00
  19  0.500  0.000  0.041-  93 1.93  98 1.93  88 2.00
  20  0.500  0.333  0.041-  91 1.93  93 1.93  92 2.00
  21  0.500  0.167  0.209-  88 1.93  92 1.93  93 2.00
  22  0.667  0.000  0.709-  73 1.93 105 1.93 104 2.00
  23  0.833  0.167  0.791-  74 1.93 105 1.93 106 2.00
  24  0.833  0.833  0.209-  86 1.93  80 1.93  82 2.00
  25  0.667  0.833  0.959-  98 1.93  82 1.93  73 2.00
  26  0.833  0.833  0.791- 102 1.93  73 1.93  82 2.00
  27  0.667  0.833  0.541- 104 1.93  78 1.93  73 2.00
  28  0.667  0.667  0.709-  85 1.93  73 1.93  78 2.00
  29  0.833  0.667  0.459- 103 1.93  78 1.93  80 2.00
  30  0.667  0.333  0.291-  92 1.93  84 1.93 107 2.00
  31  0.833  0.333  0.041-  83 1.93 106 1.93  84 2.00
  32  0.667  0.167  0.541- 104 1.93 107 1.93 105 2.00
  33  0.833  0.500  0.209-  80 1.93  84 1.93  83 2.00
  34  0.833  0.500  0.791-  79 1.93  85 1.93  83 2.00
  35  0.667  0.500  0.541-  78 1.93 107 1.93  85 2.00
  36  0.667  0.333  0.709-  85 1.93 105 1.93 107 2.00
  37  0.833  0.333  0.459-  81 1.93 107 1.93  84 2.00
  38  0.667  0.000  0.291-  88 1.93  86 1.93 104 2.00
  39  0.833  0.000  0.041-  82 1.93 106 1.93  86 2.00
  40  0.833  0.167  0.209-  86 1.93  84 1.93 106 2.00
  41  0.667  0.167  0.959-  93 1.93 106 1.93 105 2.00
  42  0.667  0.500  0.959-  91 1.93  83 1.93  85 2.00
  43  0.333  0.167  0.959-  93 1.93  75 1.93  94 2.00
  44  0.667  0.667  0.291-  99 1.93  80 1.93  78 2.00
  45  0.333  0.167  0.541-  95 1.93  89 1.93  94 2.00
  46  0.000  0.667  0.709-  79 1.93 102 1.93 103 2.00
  47  0.167  0.667  0.459- 103 1.93  96 1.93 100 2.00
  48  0.167  0.167  0.209-  76 1.93  87 1.93  75 2.00
  49  0.167  0.000  0.041-  75 1.93 101 1.93  76 2.00
  50  0.000  0.000  0.291-  76 1.93  86 1.93 108 2.00
  51  0.000  0.333  0.291-  84 1.93  87 1.93  81 2.00
  52  0.000  0.167  0.959-  75 1.93 106 1.93  74 2.00
  53  0.500  0.167  0.791-  94 1.93 105 1.93  93 2.00
  54  0.167  0.500  0.209-  87 1.93 100 1.93  77 2.00
  55  0.000  0.500  0.959-  77 1.93  83 1.93  79 2.00
  56  0.167  0.500  0.791-  79 1.93  90 1.93  77 2.00
  57  0.000  0.500  0.541-  81 1.93 103 1.93  79 2.00
  58  0.000  0.333  0.709-  79 1.93  74 1.93  81 2.00
  59  0.167  0.333  0.459-  81 1.93  89 1.93  87 2.00
  60  0.167  0.333  0.041-  77 1.93  75 1.93  87 2.00
  61  0.167  0.167  0.791-  74 1.93  94 1.93  75 2.00
  62  0.000  0.833  0.541- 108 1.93 103 1.93 102 2.00
  63  0.167  0.833  0.791- 102 1.93  97 1.93 101 2.00
  64  0.333  0.000  0.709-  94 1.93  97 1.93  95 2.00
  65  0.000  0.833  0.959-  82 1.93 101 1.93 102 2.00
  66  0.167  0.833  0.209-  76 1.93 100 1.93 101 2.00
  67  0.167  0.667  0.041-  77 1.93 101 1.93 100 2.00
  68  0.000  0.667  0.291-  80 1.93 100 1.93 103 2.00
  69  0.500  0.000  0.459-  95 1.93 104 1.93  88 2.00
  70  0.167  0.000  0.459- 108 1.93  95 1.93  76 2.00
  71  0.000  0.000  0.709-  74 1.93 102 1.93 108 2.00
  72  0.000  0.167  0.541- 108 1.93  81 1.93  74 2.00
  73  0.667  0.833  0.750-   6 1.93  22 1.93  26 1.93  28 1.93  27 2.00  25 2.00
  74  0.000  0.167  0.750-  23 1.93  61 1.93  71 1.93  58 1.93  52 2.00  72 2.00
  75  0.167  0.167  0.000-  49 1.93  52 1.93  43 1.93  60 1.93  48 2.00  61 2.00
  76  0.167  0.000  0.250-  48 1.93  50 1.93  66 1.93  18 1.93  49 2.00  70 2.00
  77  0.167  0.500  0.000-  55 1.93  60 1.93  67 1.93  13 1.93  54 2.00  56 2.00
  78  0.667  0.667  0.500-   9 1.93  35 1.93  29 1.93  27 1.93  28 2.00  44 2.00
  79  0.000  0.500  0.750-  34 1.93  46 1.93  56 1.93  58 1.93  57 2.00  55 2.00
  80  0.833  0.667  0.250-  33 1.93  68 1.93  44 1.93  24 1.93  29 2.00  16 2.00
  81  0.000  0.333  0.500-  37 1.93  57 1.93  59 1.93  72 1.93  51 2.00  58 2.00
  82  0.833  0.833  0.000-  39 1.93  65 1.93  16 1.93  25 1.93  24 2.00  26 2.00
  83  0.833  0.500  0.000-  16 1.93  31 1.93  55 1.93  42 1.93  33 2.00  34 2.00
  84  0.833  0.333  0.250-  33 1.93  51 1.93  40 1.93  30 1.93  31 2.00  37 2.00
  85  0.667  0.500  0.750-  14 1.93  28 1.93  36 1.93  34 1.93  35 2.00  42 2.00
  86  0.833  0.000  0.250-  24 1.93  40 1.93  50 1.93  38 1.93  10 2.00  39 2.00
  87  0.167  0.333  0.250-  51 1.93  54 1.93  11 1.93  48 1.93  59 2.00  60 2.00
  88  0.500  0.000  0.250-   4 1.93  18 1.93  21 1.93  38 1.93  19 2.00  69 2.00
  89  0.333  0.333  0.500-  15 1.93  17 1.93  45 1.93  59 1.93   1 2.00  11 2.00
  90  0.333  0.500  0.750-   1 1.93   8 1.93  14 1.93  56 1.93  15 2.00  13 2.00
  91  0.500  0.500  0.000-   3 1.93  13 1.93  20 1.93  42 1.93  12 2.00  14 2.00
  92  0.500  0.333  0.250-  11 1.93  12 1.93  30 1.93  21 1.93  17 2.00  20 2.00
  93  0.500  0.167  0.000-  19 1.93  41 1.93  43 1.93  20 1.93  21 2.00  53 2.00
  94  0.333  0.167  0.750-  53 1.93  64 1.93  61 1.93   1 1.93  45 2.00  43 2.00
  95  0.333  0.000  0.500-   7 1.93  45 1.93  69 1.93  70 1.93  18 2.00  64 2.00
  96  0.333  0.667  0.500-   9 1.93  15 1.93   7 1.93  47 1.93   8 2.00   2 2.00
  97  0.333  0.833  0.750-   6 1.93  64 1.93  63 1.93   8 1.93   7 2.00   5 2.00
  98  0.500  0.833  0.000-   5 1.93  19 1.93  25 1.93   3 1.93   4 2.00   6 2.00
  99  0.500  0.667  0.250-   2 1.93  12 1.93  44 1.93   4 1.93   3 2.00   9 2.00
 100  0.167  0.667  0.250-  54 1.93  68 1.93  66 1.93   2 1.93  67 2.00  47 2.00
 101  0.167  0.833  0.000-  49 1.93  65 1.93   5 1.93  67 1.93  66 2.00  63 2.00
 102  0.000  0.833  0.750-  26 1.93  63 1.93  71 1.93  46 1.93  65 2.00  62 2.00
 103  0.000  0.667  0.500-  29 1.93  47 1.93  57 1.93  62 1.93  46 2.00  68 2.00
 104  0.667  0.000  0.500-  27 1.93  32 1.93  69 1.93  10 1.93  38 2.00  22 2.00
 105  0.667  0.167  0.750-  22 1.93  53 1.93  36 1.93  23 1.93  41 2.00  32 2.00
 106  0.833  0.167  0.000-  39 1.93  52 1.93  41 1.93  31 1.93  23 2.00  40 2.00
 107  0.667  0.333  0.500-  17 1.93  35 1.93  32 1.93  37 1.93  36 2.00  30 2.00
 108  0.000  0.000  0.500-  10 1.93  62 1.93  70 1.93  72 1.93  71 2.00  50 2.00

  LATTYP: Found a simple tetragonal cell.
 ALAT       =    11.3179556380
 C/A-ratio  =     0.8447410193
  
  Lattice vectors:
  
 A1 = (  11.3179556380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  11.3179556380,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.5607413823)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     3.7726518793
 C/A-ratio  =     2.5342230580
  
  Lattice vectors:
  
 A1 = (  -1.8863259397,   1.8863259397,  -4.7803706911)
 A2 = (   1.8863259397,  -1.8863259397,  -4.7803706911)
 A3 = (  -1.8863259397,  -1.8863259397,   4.7803706911)
 
  18 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     3.7726518793
 C/A-ratio  =     2.5342230580
  
  Lattice vectors:
  
 A1 = (  -1.8863259397,   1.8863259397,  -4.7803706911)
 A2 = (   1.8863259397,  -1.8863259397,  -4.7803706911)
 A3 = (  -1.8863259397,  -1.8863259397,   4.7803706911)
 
  18 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     3.7726518793
 C/A-ratio  =     2.5342230580
  
  Lattice vectors:
  
 A1 = (  -1.8863259397,   1.8863259397,  -4.7803706911)
 A2 = (   1.8863259397,  -1.8863259397,  -4.7803706911)
 A3 = (  -1.8863259397,  -1.8863259397,   4.7803706911)
 
  18 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The magnetic configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof  8 operations are pure point group operations),
 and found    18 'primitive' translations



 KPOINTS: Authomatic mesh                         

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000    -0.000000    -0.000000    -0.000000
    2    -1.000000    90.000000     0.000000     0.000000    -1.000000    -0.000000    -0.000000    -0.000000
    3     1.000000   179.999999     0.000000     0.000000     1.000000    -0.000000    -0.000000    -0.000000
    4    -1.000000    90.000000     0.000000     0.000000     1.000000    -0.000000    -0.000000    -0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.000000    -0.000000    -0.000000
    6     1.000000   180.000000     0.707107     0.707107     0.000000    -0.000000    -0.000000    -0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.000000    -0.000000    -0.000000
    8     1.000000   180.000000     0.707107    -0.707107     0.000000    -0.000000    -0.000000    -0.000000
    9    -1.000000     0.000001     1.000000     0.000000     0.000000    -0.166667    -0.000000    -0.250000
   10     1.000000    90.000000     0.000000     0.000000    -1.000000    -0.166667    -0.000000    -0.250000
   11    -1.000000   179.999999     0.000000     0.000000     1.000000    -0.166667    -0.000000    -0.250000
   12     1.000000    90.000000     0.000000     0.000000     1.000000    -0.166667    -0.000000    -0.250000
   13     1.000000   180.000000     0.000000     1.000000     0.000000    -0.166667    -0.000000    -0.250000
   14    -1.000000   180.000000     0.707107     0.707107     0.000000    -0.166667    -0.000000    -0.250000
   15     1.000000   180.000000     1.000000     0.000000     0.000000    -0.166667    -0.000000    -0.250000
   16    -1.000000   180.000000     0.707107    -0.707107     0.000000    -0.166667    -0.000000    -0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.044178  0.000000  0.000000      2.000000
  0.044178  0.044178  0.000000      1.000000
  0.000000  0.000000  0.052297      1.000000
  0.044178  0.000000  0.052297      2.000000
  0.044178  0.044178  0.052297      1.000000
 
 TETIRR: Found     12 inequivalent tetrahedra from       48


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=    616
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 493920
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  54548
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   70
   dimension x,y,z NGXF=   126 NGYF=  126 NGZF=  108
   support grid    NGXF=   252 NGYF=  252 NGZF=  216
   ions per type =              72  36
   NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.34, 12.17 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.51, 18.51, 18.78 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  O72Ti36                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = high      normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  20.64 20.64 17.43*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   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     =    6 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    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 =****** mass=  -0.293E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 47.88
  Ionic Valenz
   ZVAL   =   6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     864.0000    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
   ISMEAR =    -5;   SIGMA  =   0.20  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.41E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.34        76.52
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457371  2.754033 28.897839  2.123931
  Thomas-Fermi vector in A             =   2.574181

 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =    -1    2
   U (eV)           for each species LDAUU =   0.0  5.8
   J (eV)           for each species LDAUJ =   0.0  0.0
 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 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          184
 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  :      500.00
  volume of cell :     1224.69
      direct lattice vectors                 reciprocal lattice vectors
    11.317955638  0.000000000  0.000000000     0.088355179  0.000000000  0.000000000
     0.000000000 11.317955638  0.000000000     0.000000000  0.088355179  0.000000000
     0.000000000  0.000000000  9.560741382     0.000000000  0.000000000  0.104594399

  length of vectors
    11.317955638 11.317955638  9.560741382     0.088355179  0.088355179  0.104594399



 k-points in units of 2pi/SCALE and weight: Authomatic mesh                         
   0.00000000  0.00000000  0.00000000       0.125
   0.04417759  0.00000000  0.00000000       0.250
   0.04417759  0.04417759  0.00000000       0.125
   0.00000000  0.00000000  0.05229720       0.125
   0.04417759  0.00000000  0.05229720       0.250
   0.04417759  0.04417759  0.05229720       0.125

 k-points in reciprocal lattice and weights: Authomatic mesh                         
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.250
   0.50000000  0.50000000  0.50000000       0.125

 position of ions in fractional coordinates (direct lattice) 
   0.33333333  0.33333333  0.70887102
   0.33333333  0.66666667  0.29112898
   0.50000000  0.66666667  0.04112898
   0.50000000  0.83333333  0.20887102
   0.33333333  0.83333333  0.95887102
   0.50000000  0.83333333  0.79112898
   0.33333333  0.83333333  0.54112898
   0.33333333  0.66666667  0.70887102
   0.50000000  0.66666667  0.45887102
   0.83333333  0.00000000  0.45887102
   0.33333333  0.33333333  0.29112898
   0.50000000  0.50000000  0.20887102
   0.33333333  0.50000000  0.95887102
   0.50000000  0.50000000  0.79112898
   0.33333333  0.50000000  0.54112898
   0.83333333  0.66666667  0.04112898
   0.50000000  0.33333333  0.45887102
   0.33333333  0.00000000  0.29112898
   0.50000000  0.00000000  0.04112898
   0.50000000  0.33333333  0.04112898
   0.50000000  0.16666667  0.20887102
   0.66666667  0.00000000  0.70887102
   0.83333333  0.16666667  0.79112898
   0.83333333  0.83333333  0.20887102
   0.66666667  0.83333333  0.95887102
   0.83333333  0.83333333  0.79112898
   0.66666667  0.83333333  0.54112898
   0.66666667  0.66666667  0.70887102
   0.83333333  0.66666667  0.45887102
   0.66666667  0.33333333  0.29112898
   0.83333333  0.33333333  0.04112898
   0.66666667  0.16666667  0.54112898
   0.83333333  0.50000000  0.20887102
   0.83333333  0.50000000  0.79112898
   0.66666667  0.50000000  0.54112898
   0.66666667  0.33333333  0.70887102
   0.83333333  0.33333333  0.45887102
   0.66666667  0.00000000  0.29112898
   0.83333333  0.00000000  0.04112898
   0.83333333  0.16666667  0.20887102
   0.66666667  0.16666667  0.95887102
   0.66666667  0.50000000  0.95887102
   0.33333333  0.16666667  0.95887102
   0.66666667  0.66666667  0.29112898
   0.33333333  0.16666667  0.54112898
   0.00000000  0.66666667  0.70887102
   0.16666667  0.66666667  0.45887102
   0.16666667  0.16666667  0.20887102
   0.16666667  0.00000000  0.04112898
   0.00000000  0.00000000  0.29112898
   0.00000000  0.33333333  0.29112898
   0.00000000  0.16666667  0.95887102
   0.50000000  0.16666667  0.79112898
   0.16666667  0.50000000  0.20887102
   0.00000000  0.50000000  0.95887102
   0.16666667  0.50000000  0.79112898
   0.00000000  0.50000000  0.54112898
   0.00000000  0.33333333  0.70887102
   0.16666667  0.33333333  0.45887102
   0.16666667  0.33333333  0.04112898
   0.16666667  0.16666667  0.79112898
   0.00000000  0.83333333  0.54112898
   0.16666667  0.83333333  0.79112898
   0.33333333  0.00000000  0.70887102
   0.00000000  0.83333333  0.95887102
   0.16666667  0.83333333  0.20887102
   0.16666667  0.66666667  0.04112898
   0.00000000  0.66666667  0.29112898
   0.50000000  0.00000000  0.45887102
   0.16666667  0.00000000  0.45887102
   0.00000000  0.00000000  0.70887102
   0.00000000  0.16666667  0.54112898
   0.66666667  0.83333333  0.75000000
   0.00000000  0.16666667  0.75000000
   0.16666667  0.16666667  0.00000000
   0.16666667  0.00000000  0.25000000
   0.16666667  0.50000000  0.00000000
   0.66666667  0.66666667  0.50000000
   0.00000000  0.50000000  0.75000000
   0.83333333  0.66666667  0.25000000
   0.00000000  0.33333333  0.50000000
   0.83333333  0.83333333  0.00000000
   0.83333333  0.50000000  0.00000000
   0.83333333  0.33333333  0.25000000
   0.66666667  0.50000000  0.75000000
   0.83333333  0.00000000  0.25000000
   0.16666667  0.33333333  0.25000000
   0.50000000  0.00000000  0.25000000
   0.33333333  0.33333333  0.50000000
   0.33333333  0.50000000  0.75000000
   0.50000000  0.50000000  0.00000000
   0.50000000  0.33333333  0.25000000
   0.50000000  0.16666667  0.00000000
   0.33333333  0.16666667  0.75000000
   0.33333333  0.00000000  0.50000000
   0.33333333  0.66666667  0.50000000
   0.33333333  0.83333333  0.75000000
   0.50000000  0.83333333  0.00000000
   0.50000000  0.66666667  0.25000000
   0.16666667  0.66666667  0.25000000
   0.16666667  0.83333333  0.00000000
   0.00000000  0.83333333  0.75000000
   0.00000000  0.66666667  0.50000000
   0.66666667  0.00000000  0.50000000
   0.66666667  0.16666667  0.75000000
   0.83333333  0.16666667  0.00000000
   0.66666667  0.33333333  0.50000000
   0.00000000  0.00000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.77265188  3.77265188  6.77733246
   3.77265188  7.54530376  2.78340892
   5.65897782  7.54530376  0.39322358
   5.65897782  9.43162970  1.99696177
   3.77265188  9.43162970  9.16751780
   5.65897782  9.43162970  7.56377961
   3.77265188  9.43162970  5.17359427
   3.77265188  7.54530376  6.77733246
   5.65897782  7.54530376  4.38714711
   9.43162970  0.00000000  4.38714711
   3.77265188  3.77265188  2.78340892
   5.65897782  5.65897782  1.99696177
   3.77265188  5.65897782  9.16751780
   5.65897782  5.65897782  7.56377961
   3.77265188  5.65897782  5.17359427
   9.43162970  7.54530376  0.39322358
   5.65897782  3.77265188  4.38714711
   3.77265188  0.00000000  2.78340892
   5.65897782  0.00000000  0.39322358
   5.65897782  3.77265188  0.39322358
   5.65897782  1.88632594  1.99696177
   7.54530376  0.00000000  6.77733246
   9.43162970  1.88632594  7.56377961
   9.43162970  9.43162970  1.99696177
   7.54530376  9.43162970  9.16751780
   9.43162970  9.43162970  7.56377961
   7.54530376  9.43162970  5.17359427
   7.54530376  7.54530376  6.77733246
   9.43162970  7.54530376  4.38714711
   7.54530376  3.77265188  2.78340892
   9.43162970  3.77265188  0.39322358
   7.54530376  1.88632594  5.17359427
   9.43162970  5.65897782  1.99696177
   9.43162970  5.65897782  7.56377961
   7.54530376  5.65897782  5.17359427
   7.54530376  3.77265188  6.77733246
   9.43162970  3.77265188  4.38714711
   7.54530376  0.00000000  2.78340892
   9.43162970  0.00000000  0.39322358
   9.43162970  1.88632594  1.99696177
   7.54530376  1.88632594  9.16751780
   7.54530376  5.65897782  9.16751780
   3.77265188  1.88632594  9.16751780
   7.54530376  7.54530376  2.78340892
   3.77265188  1.88632594  5.17359427
   0.00000000  7.54530376  6.77733246
   1.88632594  7.54530376  4.38714711
   1.88632594  1.88632594  1.99696177
   1.88632594  0.00000000  0.39322358
   0.00000000  0.00000000  2.78340892
   0.00000000  3.77265188  2.78340892
   0.00000000  1.88632594  9.16751780
   5.65897782  1.88632594  7.56377961
   1.88632594  5.65897782  1.99696177
   0.00000000  5.65897782  9.16751780
   1.88632594  5.65897782  7.56377961
   0.00000000  5.65897782  5.17359427
   0.00000000  3.77265188  6.77733246
   1.88632594  3.77265188  4.38714711
   1.88632594  3.77265188  0.39322358
   1.88632594  1.88632594  7.56377961
   0.00000000  9.43162970  5.17359427
   1.88632594  9.43162970  7.56377961
   3.77265188  0.00000000  6.77733246
   0.00000000  9.43162970  9.16751780
   1.88632594  9.43162970  1.99696177
   1.88632594  7.54530376  0.39322358
   0.00000000  7.54530376  2.78340892
   5.65897782  0.00000000  4.38714711
   1.88632594  0.00000000  4.38714711
   0.00000000  0.00000000  6.77733246
   0.00000000  1.88632594  5.17359427
   7.54530376  9.43162970  7.17055604
   0.00000000  1.88632594  7.17055604
   1.88632594  1.88632594  0.00000000
   1.88632594  0.00000000  2.39018535
   1.88632594  5.65897782  0.00000000
   7.54530376  7.54530376  4.78037069
   0.00000000  5.65897782  7.17055604
   9.43162970  7.54530376  2.39018535
   0.00000000  3.77265188  4.78037069
   9.43162970  9.43162970  0.00000000
   9.43162970  5.65897782  0.00000000
   9.43162970  3.77265188  2.39018535
   7.54530376  5.65897782  7.17055604
   9.43162970  0.00000000  2.39018535
   1.88632594  3.77265188  2.39018535
   5.65897782  0.00000000  2.39018535
   3.77265188  3.77265188  4.78037069
   3.77265188  5.65897782  7.17055604
   5.65897782  5.65897782  0.00000000
   5.65897782  3.77265188  2.39018535
   5.65897782  1.88632594  0.00000000
   3.77265188  1.88632594  7.17055604
   3.77265188  0.00000000  4.78037069
   3.77265188  7.54530376  4.78037069
   3.77265188  9.43162970  7.17055604
   5.65897782  9.43162970  0.00000000
   5.65897782  7.54530376  2.39018535
   1.88632594  7.54530376  2.39018535
   1.88632594  9.43162970  0.00000000
   0.00000000  9.43162970  7.17055604
   0.00000000  7.54530376  4.78037069
   7.54530376  0.00000000  4.78037069
   7.54530376  1.88632594  7.17055604
   9.43162970  1.88632594  0.00000000
   7.54530376  3.77265188  4.78037069
   0.00000000  0.00000000  4.78037069



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   31043
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   31054
 k-point  3 :   0.5000 0.5000 0.0000  plane waves:   31068
 k-point  4 :   0.0000 0.0000 0.5000  plane waves:   31130
 k-point  5 :   0.5000 0.0000 0.5000  plane waves:   31060
 k-point  6 :   0.5000 0.5000 0.5000  plane waves:   31072

 maximum and minimum number of plane-waves per node :     31130    31043

 maximum number of plane-waves:     31130
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   20   IZMAX=   17
   IXMIN=  -21   IYMIN=  -21   IZMIN=  -17


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   259479. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107606. kBytes
   fftplans  :       7100. kBytes
   grid      :      43053. kBytes
   one-center:       3359. kBytes
   wavefun   :      68361. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 41   NGZ = 35
  (NGX  =126   NGY  =126   NGZ  =108)
  gives a total of  58835 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     864.0000000 magnetization     108.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1705 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.166
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0112: real time    0.0112


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


    POTLOK:  cpu time    5.5592: real time    5.5652
    SETDIJ:  cpu time    4.4577: real time    4.8504
     EDDAV:  cpu time  360.3590: real time  360.3532
 BZINTS: Fermi energy: 24.324442;864.000000 electrons
         Band energy:3301.086773;  BLOECHL correction: -0.015801
       DOS:  cpu time    0.0556: real time    0.0557
    --------------------------------------------
      LOOP:  cpu time  370.4316: real time  370.8245

 eigenvalue-minimisations  : 15456
 total energy-change (2. order) : 0.1368778E+05  (-0.4045759E+05)
 number of electron     864.0000000 magnetization     108.0000000
 augmentation part      864.0000000 magnetization     108.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -26146.94335987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4244.20333075
  PAW double counting   =     70462.59158960   -69835.76393539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      3301.08677254
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     13687.77775268 eV

  energy without entropy =    13687.77775268  energy(sigma->0) =    13687.77775268


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




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


     EDDAV:  cpu time  346.8778: real time  346.8718
 BZINTS: Fermi energy: 11.120232;864.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.041615
       DOS:  cpu time    0.0481: real time    0.0481
    --------------------------------------------
      LOOP:  cpu time  346.9259: real time  346.9199

 eigenvalue-minimisations  : 14784
 total energy-change (2. order) :-0.1217808E+05  (-0.1123746E+05)
 number of electron     864.0000000 magnetization     108.0000000
 augmentation part      864.0000000 magnetization     108.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -26146.94335987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4244.20333075
  PAW double counting   =     70462.59158960   -69835.76393539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -8876.99558430
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1509.69539583 eV

  energy without entropy =     1509.69539583  energy(sigma->0) =     1509.69539583


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




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


     EDDAV:  cpu time  401.1664: real time  401.1604
 BZINTS: Fermi energy:  1.726203;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time  401.1757: real time  401.1697

 eigenvalue-minimisations  : 17472
 total energy-change (2. order) :-0.2437630E+04  (-0.2368602E+04)
 number of electron     864.0000000 magnetization     108.0000000
 augmentation part      864.0000000 magnetization     108.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -26146.94335987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4244.20333075
  PAW double counting   =     70462.59158960   -69835.76393539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11314.62588794
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -927.93490781 eV

  energy without entropy =     -927.93490781  energy(sigma->0) =     -927.93490781


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




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


     EDDAV:  cpu time  536.0924: real time  536.0823
 BZINTS: Fermi energy:  1.181059;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time  536.1022: real time  536.0922

 eigenvalue-minimisations  : 23968
 total energy-change (2. order) :-0.2082071E+03  (-0.2074900E+03)
 number of electron     864.0000000 magnetization     108.0000000
 augmentation part      864.0000000 magnetization     108.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -26146.94335987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4244.20333075
  PAW double counting   =     70462.59158960   -69835.76393539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11522.83301662
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1136.14203649 eV

  energy without entropy =    -1136.14203649  energy(sigma->0) =    -1136.14203649


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




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


     EDDAV:  cpu time  478.2633: real time  478.2604
 BZINTS: Fermi energy:  1.203518;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0118: real time    0.0118
    CHARGE:  cpu time    7.3621: real time    7.3621
    MIXING:  cpu time    0.0036: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time  485.6408: real time  485.6383

 eigenvalue-minimisations  : 21448
 total energy-change (2. order) :-0.1042199E+02  (-0.1041735E+02)
 number of electron     864.0000069 magnetization      67.2905303
 augmentation part      178.8561481 magnetization      68.8914117

 Broyden mixing:
  rms(total) = 0.15126E+02    rms(broyden)= 0.15124E+02
  rms(prec ) = 0.17483E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -26146.94335987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4244.20333075
  PAW double counting   =     70462.59158960   -69835.76393539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11533.25500722
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.56402708 eV

  energy without entropy =    -1146.56402708  energy(sigma->0) =    -1146.56402708


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




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


    POTLOK:  cpu time    0.2009: real time    0.2013
    SETDIJ:  cpu time    2.9756: real time    2.9756
     EDDAV:  cpu time  496.0986: real time  496.0885
 BZINTS: Fermi energy:  4.876336;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time    7.3630: real time    7.3628
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time  506.6491: real time  506.6393

 eigenvalue-minimisations  : 22232
 total energy-change (2. order) : 0.4600186E+03  (-0.1391356E+03)
 number of electron     864.0000065 magnetization      44.3350588
 augmentation part      180.8265122 magnetization      40.7806633

 Broyden mixing:
  rms(total) = 0.40954E+01    rms(broyden)= 0.40897E+01
  rms(prec ) = 0.43386E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8795
  0.8795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25947.34426955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4323.96727301
  PAW double counting   =     80407.34715591   -79930.88906470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11202.22984743
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -686.54539772 eV

  energy without entropy =     -686.54539772  energy(sigma->0) =     -686.54539772


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




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


    POTLOK:  cpu time    5.2721: real time    5.2725
    SETDIJ:  cpu time    2.9594: real time    2.9593
     EDDAV:  cpu time  444.4368: real time  444.4322
 BZINTS: Fermi energy:  4.299588;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    7.4248: real time    7.4246
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time  460.1041: real time  460.0997

 eigenvalue-minimisations  : 19712
 total energy-change (2. order) :-0.8312967E+02  (-0.2414655E+02)
 number of electron     864.0000063 magnetization      33.2553782
 augmentation part      169.5089105 magnetization      31.6899411

 Broyden mixing:
  rms(total) = 0.37489E+01    rms(broyden)= 0.37488E+01
  rms(prec ) = 0.38764E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  0.9644  0.5843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25978.76753824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4288.61255887
  PAW double counting   =     84875.64326685   -84377.14910395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11240.61761022
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -769.67507164 eV

  energy without entropy =     -769.67507164  energy(sigma->0) =     -769.67507164


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




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


    POTLOK:  cpu time    0.2002: real time    0.2006
    SETDIJ:  cpu time    2.8843: real time    2.8842
     EDDAV:  cpu time  424.2611: real time  424.2526
 BZINTS: Fermi energy:  4.165325;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    7.4283: real time    7.4282
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time  434.7845: real time  434.7763

 eigenvalue-minimisations  : 18760
 total energy-change (2. order) :-0.2446484E+02  (-0.2237959E+01)
 number of electron     864.0000063 magnetization       2.6028732
 augmentation part      169.1289152 magnetization       0.8607323

 Broyden mixing:
  rms(total) = 0.25556E+01    rms(broyden)= 0.25556E+01
  rms(prec ) = 0.26530E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2882
  2.1886  1.0359  0.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25884.40382628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4274.15885694
  PAW double counting   =     88344.75266729   -87801.70451418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11389.54645511
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -794.13991629 eV

  energy without entropy =     -794.13991629  energy(sigma->0) =     -794.13991629


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




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


    POTLOK:  cpu time    0.1978: real time    0.1995
    SETDIJ:  cpu time    2.9481: real time    2.9480
     EDDAV:  cpu time  389.6713: real time  389.6638
 BZINTS: Fermi energy:  3.902533;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0087: real time    0.0088
    CHARGE:  cpu time    7.4212: real time    7.4210
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  400.2505: real time  400.2445

 eigenvalue-minimisations  : 17024
 total energy-change (2. order) :-0.3396298E+02  (-0.6836522E+01)
 number of electron     864.0000064 magnetization       3.1144592
 augmentation part      169.7584359 magnetization       2.7758430

 Broyden mixing:
  rms(total) = 0.54907E+00    rms(broyden)= 0.54772E+00
  rms(prec ) = 0.57010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1818
  2.1906  1.1085  0.8164  0.6116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25729.38197280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4253.03219674
  PAW double counting   =     97692.77595068   -96975.74240488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11731.39001618
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.10289141 eV

  energy without entropy =     -828.10289141  energy(sigma->0) =     -828.10289141


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




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


    POTLOK:  cpu time    0.1984: real time    0.2001
    SETDIJ:  cpu time    2.9258: real time    2.9257
     EDDAV:  cpu time  436.0929: real time  436.0838
 BZINTS: Fermi energy:  3.929029;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0087: real time    0.0088
    CHARGE:  cpu time    7.4142: real time    7.4140
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  446.6434: real time  446.6359

 eigenvalue-minimisations  : 19376
 total energy-change (2. order) :-0.1395270E-01  (-0.2563425E+00)
 number of electron     864.0000063 magnetization       0.6882479
 augmentation part      168.5083332 magnetization       0.5748872

 Broyden mixing:
  rms(total) = 0.26377E+00    rms(broyden)= 0.26367E+00
  rms(prec ) = 0.28626E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2017
  2.2881  1.4188  0.6308  0.8355  0.8355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25769.97320235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4255.49056972
  PAW double counting   =     97038.80392675   -96325.11033634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11689.93115693
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.11684410 eV

  energy without entropy =     -828.11684410  energy(sigma->0) =     -828.11684410


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




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


    POTLOK:  cpu time    0.1955: real time    0.1969
    SETDIJ:  cpu time    2.8695: real time    2.8695
     EDDAV:  cpu time  439.2844: real time  439.2753
 BZINTS: Fermi energy:  3.942747;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0087: real time    0.0089
    CHARGE:  cpu time    7.4285: real time    7.4284
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time  449.7902: real time  449.7824

 eigenvalue-minimisations  : 19544
 total energy-change (2. order) :-0.1553502E+00  (-0.2560448E-01)
 number of electron     864.0000063 magnetization      -0.2480132
 augmentation part      168.2369268 magnetization      -0.2685588

 Broyden mixing:
  rms(total) = 0.11258E+00    rms(broyden)= 0.11250E+00
  rms(prec ) = 0.11871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2458
  2.7434  1.4654  1.1690  0.7964  0.6503  0.6503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25796.63357577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4257.10214602
  PAW double counting   =     97446.86984077   -96705.04262559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11693.17133475
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.27219428 eV

  energy without entropy =     -828.27219428  energy(sigma->0) =     -828.27219428


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




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


    POTLOK:  cpu time    0.1954: real time    0.1973
    SETDIJ:  cpu time    2.8824: real time    2.8823
     EDDAV:  cpu time  421.5253: real time  421.5165
 BZINTS: Fermi energy:  3.947888;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0087: real time    0.0088
    CHARGE:  cpu time    7.4441: real time    7.4439
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time  432.0598: real time  432.0528

 eigenvalue-minimisations  : 18648
 total energy-change (2. order) :-0.1869550E-01  (-0.3048848E-02)
 number of electron     864.0000063 magnetization      -0.1270511
 augmentation part      168.1679592 magnetization      -0.0973658

 Broyden mixing:
  rms(total) = 0.48555E-01    rms(broyden)= 0.48529E-01
  rms(prec ) = 0.53694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2679
  2.8584  1.7821  1.2625  0.9519  0.7762  0.6220  0.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25805.26616822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4257.69689559
  PAW double counting   =     97650.70184375   -96896.84597110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11697.18084485
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29088978 eV

  energy without entropy =     -828.29088978  energy(sigma->0) =     -828.29088978


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




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


    POTLOK:  cpu time    0.2456: real time    0.2473
    SETDIJ:  cpu time    2.8166: real time    2.8166
     EDDAV:  cpu time  429.7884: real time  429.7796
 BZINTS: Fermi energy:  3.940174;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0089
    CHARGE:  cpu time    7.4421: real time    7.4419
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time  440.3055: real time  440.2983

 eigenvalue-minimisations  : 19096
 total energy-change (2. order) :-0.1949727E-02  (-0.7358082E-03)
 number of electron     864.0000063 magnetization      -0.0162459
 augmentation part      168.0759442 magnetization      -0.0090619

 Broyden mixing:
  rms(total) = 0.15844E-01    rms(broyden)= 0.15835E-01
  rms(prec ) = 0.16480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2934
  2.8021  2.3385  1.1775  1.1775  0.8790  0.7152  0.6287  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25814.68795703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.20515799
  PAW double counting   =     97590.18893729   -96830.53169468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11694.07063812
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29283951 eV

  energy without entropy =     -828.29283951  energy(sigma->0) =     -828.29283951


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




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


    POTLOK:  cpu time    0.2213: real time    0.2220
    SETDIJ:  cpu time    2.8084: real time    2.8083
     EDDAV:  cpu time  415.6297: real time  415.6218
 BZINTS: Fermi energy:  3.935466;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0089
    CHARGE:  cpu time    7.4056: real time    7.4054
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time  426.0779: real time  426.0707

 eigenvalue-minimisations  : 18368
 total energy-change (2. order) :-0.3296017E-03  (-0.7604792E-04)
 number of electron     864.0000063 magnetization      -0.0161295
 augmentation part      168.0663060 magnetization      -0.0141782

 Broyden mixing:
  rms(total) = 0.14813E-01    rms(broyden)= 0.14812E-01
  rms(prec ) = 0.15198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2881
  2.9018  2.4218  1.3214  1.3214  0.9295  0.7267  0.7267  0.6216  0.6216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25816.19737695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.27810015
  PAW double counting   =     97579.49136723   -96817.73706935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11694.73154524
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29316911 eV

  energy without entropy =     -828.29316911  energy(sigma->0) =     -828.29316911


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




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


    POTLOK:  cpu time    0.1947: real time    0.1965
    SETDIJ:  cpu time    2.8087: real time    2.8087
     EDDAV:  cpu time  399.5130: real time  399.5047
 BZINTS: Fermi energy:  3.929512;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0090
    CHARGE:  cpu time    7.4044: real time    7.4042
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  409.9345: real time  409.9278

 eigenvalue-minimisations  : 17528
 total energy-change (2. order) : 0.8589189E-04  (-0.2716382E-04)
 number of electron     864.0000063 magnetization      -0.0126414
 augmentation part      168.0764866 magnetization      -0.0104071

 Broyden mixing:
  rms(total) = 0.54647E-02    rms(broyden)= 0.54640E-02
  rms(prec ) = 0.56066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  3.0013  2.4640  1.6585  1.0337  0.9595  0.8820  0.8820  0.6396  0.6396  0.6488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.34976144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.23277312
  PAW double counting   =     97604.19256092   -96841.52471350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11696.44729736
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29308322 eV

  energy without entropy =     -828.29308322  energy(sigma->0) =     -828.29308322


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




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


    POTLOK:  cpu time    0.1942: real time    0.1959
    SETDIJ:  cpu time    2.8013: real time    2.8012
     EDDAV:  cpu time  439.5668: real time  439.7907
 BZINTS: Fermi energy:  3.923536;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0089
    CHARGE:  cpu time    7.3828: real time    7.3826
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time  449.9586: real time  450.1841

 eigenvalue-minimisations  : 19544
 total energy-change (2. order) :-0.8456380E-05  (-0.4132929E-05)
 number of electron     864.0000063 magnetization      -0.0069666
 augmentation part      168.0785217 magnetization      -0.0063555

 Broyden mixing:
  rms(total) = 0.20084E-02    rms(broyden)= 0.20082E-02
  rms(prec ) = 0.20857E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3055
  3.1029  2.5246  1.9771  1.1838  1.1838  0.9196  0.7808  0.7808  0.6422  0.6322
  0.6322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.12744951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.22236852
  PAW double counting   =     97613.49605345   -96850.60281138
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11696.88460780
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29309167 eV

  energy without entropy =     -828.29309167  energy(sigma->0) =     -828.29309167


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




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


    POTLOK:  cpu time    0.2004: real time    0.2020
    SETDIJ:  cpu time    2.7964: real time    2.7964
     EDDAV:  cpu time  373.5032: real time  373.4975
 BZINTS: Fermi energy:  3.915926;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0087: real time    0.0088
    CHARGE:  cpu time    7.3856: real time    7.3854
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time  383.8994: real time  383.8951

 eigenvalue-minimisations  : 16240
 total energy-change (2. order) :-0.6370479E-05  (-0.7232354E-06)
 number of electron     864.0000063 magnetization      -0.0006803
 augmentation part      168.0804104 magnetization      -0.0004451

 Broyden mixing:
  rms(total) = 0.52986E-03    rms(broyden)= 0.52967E-03
  rms(prec ) = 0.56140E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3035
  3.0777  2.5997  2.1219  1.1586  1.1068  1.1068  0.9104  0.9104  0.7518  0.6248
  0.6248  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.01036228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.21804399
  PAW double counting   =     97619.74719732   -96856.79160384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11697.05972828
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29309804 eV

  energy without entropy =     -828.29309804  energy(sigma->0) =     -828.29309804


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




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


    POTLOK:  cpu time    0.1980: real time    0.1998
    SETDIJ:  cpu time    2.8250: real time    2.8249
     EDDAV:  cpu time  304.5560: real time  304.5568
 BZINTS: Fermi energy:  3.906102;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0089
    CHARGE:  cpu time    7.3876: real time    7.3875
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time  314.9810: real time  314.9835

 eigenvalue-minimisations  : 12432
 total energy-change (2. order) :-0.2742119E-05  (-0.1939848E-06)
 number of electron     864.0000063 magnetization       0.0000680
 augmentation part      168.0798128 magnetization       0.0001864

 Broyden mixing:
  rms(total) = 0.15985E-03    rms(broyden)= 0.15968E-03
  rms(prec ) = 0.17911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3239
  3.1174  2.6461  2.3926  1.4923  1.2043  1.0280  1.0280  0.8509  0.8509  0.7088
  0.6265  0.6265  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.02624579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.21855739
  PAW double counting   =     97619.92559441   -96857.04194648
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11696.97241536
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29310079 eV

  energy without entropy =     -828.29310079  energy(sigma->0) =     -828.29310079


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




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


    POTLOK:  cpu time    0.1965: real time    0.1982
    SETDIJ:  cpu time    2.8210: real time    2.8210
     EDDAV:  cpu time  238.4686: real time  238.4697
 BZINTS: Fermi energy:  3.891868;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0088: real time    0.0088
    CHARGE:  cpu time    7.3862: real time    7.3860
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time  248.8869: real time  248.8895

 eigenvalue-minimisations  :  8792
 total energy-change (2. order) :-0.1329143E-05  (-0.5000637E-07)
 number of electron     864.0000063 magnetization       0.0000998
 augmentation part      168.0799600 magnetization       0.0001875

 Broyden mixing:
  rms(total) = 0.63120E-04    rms(broyden)= 0.62775E-04
  rms(prec ) = 0.70077E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3005
  3.0934  2.6713  2.4068  1.5757  1.2596  1.0728  1.0728  0.8637  0.8637  0.7613
  0.6755  0.6297  0.6297  0.6306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.04595334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.22004980
  PAW double counting   =     97619.99014641   -96857.12878600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11696.93191403
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29310211 eV

  energy without entropy =     -828.29310211  energy(sigma->0) =     -828.29310211


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




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


    POTLOK:  cpu time    6.1717: real time    6.1735
    SETDIJ:  cpu time    4.8760: real time    4.8759
     EDDAV:  cpu time  226.8022: real time  226.7971
 BZINTS: Fermi energy:  3.885546;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time  237.8585: real time  237.8550

 eigenvalue-minimisations  :  8008
 total energy-change (2. order) :-0.3486202E-06  (-0.1517015E-07)
 number of electron     864.0000063 magnetization       0.0000998
 augmentation part      168.0799600 magnetization       0.0001875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3280.55236953
  Ewald energy   TEWEN  =    -59918.65702689
  -Hartree energ DENC   =    -25815.04387200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4258.22012934
  PAW double counting   =     97619.86813585   -96857.01922158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11696.92162912
  atomic energy  EATOM  =     88300.70801241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -828.29310246 eV

  energy without entropy =     -828.29310246  energy(sigma->0) =     -828.29310246


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -69.8049       2 -69.8049       3 -69.8049       4 -69.8049       5 -69.8049
       6 -69.8049       7 -69.8049       8 -69.8049       9 -69.8049      10 -69.8049
      11 -69.8049      12 -69.8049      13 -69.8049      14 -69.8049      15 -69.8049
      16 -69.8049      17 -69.8049      18 -69.8049      19 -69.8049      20 -69.8049
      21 -69.8049      22 -69.8049      23 -69.8049      24 -69.8049      25 -69.8049
      26 -69.8049      27 -69.8049      28 -69.8049      29 -69.8049      30 -69.8049
      31 -69.8049      32 -69.8049      33 -69.8049      34 -69.8049      35 -69.8049
      36 -69.8049      37 -69.8049      38 -69.8049      39 -69.8049      40 -69.8049
      41 -69.8049      42 -69.8049      43 -69.8049      44 -69.8049      45 -69.8049
      46 -69.8049      47 -69.8049      48 -69.8049      49 -69.8049      50 -69.8049
      51 -69.8049      52 -69.8049      53 -69.8049      54 -69.8049      55 -69.8049
      56 -69.8049      57 -69.8049      58 -69.8049      59 -69.8049      60 -69.8049
      61 -69.8049      62 -69.8049      63 -69.8049      64 -69.8049      65 -69.8049
      66 -69.8049      67 -69.8049      68 -69.8049      69 -69.8049      70 -69.8049
      71 -69.8049      72 -69.8049      73 -78.2507      74 -78.2507      75 -78.2507
      76 -78.2507      77 -78.2507      78 -78.2507      79 -78.2507      80 -78.2507
      81 -78.2507      82 -78.2507      83 -78.2507      84 -78.2507      85 -78.2507
      86 -78.2507      87 -78.2507      88 -78.2507      89 -78.2507      90 -78.2507
      91 -78.2507      92 -78.2507      93 -78.2507      94 -78.2507      95 -78.2507
      96 -78.2507      97 -78.2507      98 -78.2507      99 -78.2507     100 -78.2507
     101 -78.2507     102 -78.2507     103 -78.2507     104 -78.2507     105 -78.2507
     106 -78.2507     107 -78.2507     108 -78.2507



 E-fermi :   3.8855     XC(G=0): -10.7706     alpha+bet :-12.6599


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -54.0526      1.00000
      2     -54.0442      1.00000
      3     -54.0442      1.00000
      4     -54.0442      1.00000
      5     -54.0442      1.00000
      6     -54.0357      1.00000
      7     -54.0357      1.00000
      8     -54.0357      1.00000
      9     -54.0357      1.00000
     10     -54.0304      1.00000
     11     -54.0304      1.00000
     12     -54.0304      1.00000
     13     -54.0304      1.00000
     14     -54.0251      1.00000
     15     -54.0251      1.00000
     16     -54.0219      1.00000
     17     -54.0219      1.00000
     18     -54.0219      1.00000
     19     -54.0219      1.00000
     20     -54.0219      1.00000
     21     -54.0219      1.00000
     22     -54.0219      1.00000
     23     -54.0219      1.00000
     24     -54.0167      1.00000
     25     -54.0167      1.00000
     26     -54.0167      1.00000
     27     -54.0167      1.00000
     28     -54.0081      1.00000
     29     -54.0081      1.00000
     30     -54.0081      1.00000
     31     -54.0081      1.00000
     32     -54.0028      1.00000
     33     -54.0028      1.00000
     34     -54.0028      1.00000
     35     -54.0028      1.00000
     36     -53.9975      1.00000
     37     -30.4292      1.00000
     38     -30.4218      1.00000
     39     -30.4218      1.00000
     40     -30.4218      1.00000
     41     -30.4218      1.00000
     42     -30.4141      1.00000
     43     -30.4141      1.00000
     44     -30.4141      1.00000
     45     -30.4141      1.00000
     46     -30.3637      1.00000
     47     -30.3637      1.00000
     48     -30.3637      1.00000
     49     -30.3637      1.00000
     50     -30.3621      1.00000
     51     -30.3621      1.00000
     52     -30.3621      1.00000
     53     -30.3621      1.00000
     54     -30.3621      1.00000
     55     -30.3621      1.00000
     56     -30.3621      1.00000
     57     -30.3621      1.00000
     58     -30.3261      1.00000
     59     -30.3261      1.00000
     60     -30.3261      1.00000
     61     -30.3261      1.00000
     62     -30.2943      1.00000
     63     -30.2943      1.00000
     64     -30.2943      1.00000
     65     -30.2943      1.00000
     66     -30.2833      1.00000
     67     -30.2833      1.00000
     68     -30.2833      1.00000
     69     -30.2833      1.00000
     70     -30.2555      1.00000
     71     -30.2555      1.00000
     72     -30.2455      1.00000
     73     -30.2455      1.00000
     74     -30.2455      1.00000
     75     -30.2455      1.00000
     76     -30.2333      1.00000
     77     -30.2333      1.00000
     78     -30.2333      1.00000
     79     -30.2333      1.00000
     80     -30.2333      1.00000
     81     -30.2333      1.00000
     82     -30.2333      1.00000
     83     -30.2333      1.00000
     84     -30.2291      1.00000
     85     -30.2291      1.00000
     86     -30.2216      1.00000
     87     -30.2216      1.00000
     88     -30.2216      1.00000
     89     -30.2216      1.00000
     90     -30.2155      1.00000
     91     -30.2155      1.00000
     92     -30.2155      1.00000
     93     -30.2155      1.00000
     94     -30.2110      1.00000
     95     -30.2110      1.00000
     96     -30.2110      1.00000
     97     -30.2110      1.00000
     98     -30.2079      1.00000
     99     -30.2079      1.00000
    100     -30.1964      1.00000
    101     -30.1964      1.00000
    102     -30.1964      1.00000
    103     -30.1964      1.00000
    104     -30.1827      1.00000
    105     -30.1827      1.00000
    106     -30.1827      1.00000
    107     -30.1827      1.00000
    108     -30.1436      1.00000
    109     -30.1436      1.00000
    110     -30.1362      1.00000
    111     -30.1362      1.00000
    112     -30.1362      1.00000
    113     -30.1362      1.00000
    114     -30.1338      1.00000
    115     -30.1338      1.00000
    116     -30.1338      1.00000
    117     -30.1338      1.00000
    118     -30.1255      1.00000
    119     -30.1255      1.00000
    120     -30.1255      1.00000
    121     -30.1255      1.00000
    122     -30.1222      1.00000
    123     -30.1222      1.00000
    124     -30.1125      1.00000
    125     -30.1125      1.00000
    126     -30.1125      1.00000
    127     -30.1125      1.00000
    128     -30.1115      1.00000
    129     -30.1115      1.00000
    130     -30.1115      1.00000
    131     -30.1115      1.00000
    132     -30.1115      1.00000
    133     -30.1115      1.00000
    134     -30.1115      1.00000
    135     -30.1115      1.00000
    136     -30.0778      1.00000
    137     -30.0778      1.00000
    138     -30.0778      1.00000
    139     -30.0778      1.00000
    140     -30.0766      1.00000
    141     -30.0766      1.00000
    142     -30.0766      1.00000
    143     -30.0766      1.00000
    144     -30.0764      1.00000
    145     -14.0144      1.00000
    146     -13.6215      1.00000
    147     -13.6215      1.00000
    148     -13.6215      1.00000
    149     -13.6215      1.00000
    150     -13.4265      1.00000
    151     -13.4265      1.00000
    152     -13.3694      1.00000
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 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -54.0526      1.00000
      2     -54.0442      1.00000
      3     -54.0442      1.00000
      4     -54.0442      1.00000
      5     -54.0442      1.00000
      6     -54.0357      1.00000
      7     -54.0357      1.00000
      8     -54.0357      1.00000
      9     -54.0357      1.00000
     10     -54.0304      1.00000
     11     -54.0304      1.00000
     12     -54.0304      1.00000
     13     -54.0304      1.00000
     14     -54.0251      1.00000
     15     -54.0251      1.00000
     16     -54.0219      1.00000
     17     -54.0219      1.00000
     18     -54.0219      1.00000
     19     -54.0219      1.00000
     20     -54.0219      1.00000
     21     -54.0219      1.00000
     22     -54.0219      1.00000
     23     -54.0219      1.00000
     24     -54.0167      1.00000
     25     -54.0167      1.00000
     26     -54.0167      1.00000
     27     -54.0167      1.00000
     28     -54.0081      1.00000
     29     -54.0081      1.00000
     30     -54.0081      1.00000
     31     -54.0081      1.00000
     32     -54.0028      1.00000
     33     -54.0028      1.00000
     34     -54.0028      1.00000
     35     -54.0028      1.00000
     36     -53.9975      1.00000
     37     -30.4292      1.00000
     38     -30.4218      1.00000
     39     -30.4218      1.00000
     40     -30.4218      1.00000
     41     -30.4218      1.00000
     42     -30.4141      1.00000
     43     -30.4141      1.00000
     44     -30.4141      1.00000
     45     -30.4141      1.00000
     46     -30.3637      1.00000
     47     -30.3637      1.00000
     48     -30.3637      1.00000
     49     -30.3637      1.00000
     50     -30.3621      1.00000
     51     -30.3621      1.00000
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     53     -30.3621      1.00000
     54     -30.3621      1.00000
     55     -30.3621      1.00000
     56     -30.3621      1.00000
     57     -30.3621      1.00000
     58     -30.3261      1.00000
     59     -30.3261      1.00000
     60     -30.3261      1.00000
     61     -30.3261      1.00000
     62     -30.2943      1.00000
     63     -30.2943      1.00000
     64     -30.2943      1.00000
     65     -30.2943      1.00000
     66     -30.2833      1.00000
     67     -30.2833      1.00000
     68     -30.2833      1.00000
     69     -30.2833      1.00000
     70     -30.2555      1.00000
     71     -30.2555      1.00000
     72     -30.2455      1.00000
     73     -30.2455      1.00000
     74     -30.2455      1.00000
     75     -30.2455      1.00000
     76     -30.2334      1.00000
     77     -30.2334      1.00000
     78     -30.2334      1.00000
     79     -30.2334      1.00000
     80     -30.2334      1.00000
     81     -30.2334      1.00000
     82     -30.2334      1.00000
     83     -30.2334      1.00000
     84     -30.2291      1.00000
     85     -30.2291      1.00000
     86     -30.2216      1.00000
     87     -30.2216      1.00000
     88     -30.2216      1.00000
     89     -30.2216      1.00000
     90     -30.2155      1.00000
     91     -30.2155      1.00000
     92     -30.2155      1.00000
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--------------------------------------------------------------------------------------------------------


 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

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.120 -14.741  -0.000   0.015  -0.000   0.000  -0.019   0.000
-14.741  17.948   0.000  -0.019   0.000  -0.000   0.024  -0.000
 -0.000   0.000  -8.283  -0.000  -0.000   9.904   0.000   0.000
  0.015  -0.019  -0.000  -8.244  -0.000   0.000   9.852   0.000
 -0.000   0.000  -0.000  -0.000  -8.205   0.000   0.000   9.801
  0.000  -0.000   9.904   0.000   0.000 -11.677  -0.000  -0.000
 -0.019   0.024   0.000   9.852   0.000  -0.000 -11.608  -0.000
  0.000  -0.000   0.000   0.000   9.801  -0.000  -0.000 -11.540
 pseudopotential strength for first ion, spin component:           2
 12.120 -14.741  -0.000   0.015  -0.000   0.000  -0.019   0.000
-14.741  17.948   0.000  -0.019   0.000  -0.000   0.024  -0.000
 -0.000   0.000  -8.283  -0.000  -0.000   9.904   0.000   0.000
  0.015  -0.019  -0.000  -8.244  -0.000   0.000   9.852   0.000
 -0.000   0.000  -0.000  -0.000  -8.205   0.000   0.000   9.801
  0.000  -0.000   9.904   0.000   0.000 -11.677  -0.000  -0.000
 -0.019   0.024   0.000   9.852   0.000  -0.000 -11.608  -0.000
  0.000  -0.000   0.000   0.000   9.801  -0.000  -0.000 -11.540
 total augmentation occupancy for first ion, spin component:           1
  2.670   0.382   0.000  -0.056   0.000   0.000  -0.023   0.000
  0.382   0.075   0.000  -0.054   0.000   0.000  -0.011   0.000
  0.000   0.000   2.235   0.000   0.000   0.301  -0.000   0.000
 -0.056  -0.054   0.000   2.143  -0.000  -0.000   0.255  -0.000
  0.000   0.000   0.000  -0.000   2.041   0.000  -0.000   0.196
  0.000   0.000   0.301  -0.000   0.000   0.049  -0.000   0.000
 -0.023  -0.011  -0.000   0.255  -0.000  -0.000   0.036  -0.000
  0.000   0.000   0.000  -0.000   0.196   0.000  -0.000   0.022
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.572   3.550   0.000   5.122
    2        1.572   3.550   0.000   5.123
    3        1.572   3.550   0.000   5.122
    4        1.572   3.550   0.000   5.122
    5        1.572   3.550   0.000   5.123
    6        1.572   3.550   0.000   5.123
    7        1.572   3.550   0.000   5.122
    8        1.572   3.550   0.000   5.122
    9        1.572   3.550   0.000   5.123
   10        1.572   3.550   0.000   5.123
   11        1.572   3.550   0.000   5.123
   12        1.572   3.550   0.000   5.122
   13        1.572   3.550   0.000   5.123
   14        1.572   3.550   0.000   5.123
   15        1.572   3.550   0.000   5.122
   16        1.572   3.550   0.000   5.122
   17        1.572   3.550   0.000   5.123
   18        1.572   3.550   0.000   5.123
   19        1.572   3.550   0.000   5.122
   20        1.572   3.550   0.000   5.122
   21        1.572   3.550   0.000   5.122
   22        1.572   3.550   0.000   5.122
   23        1.572   3.550   0.000   5.123
   24        1.572   3.550   0.000   5.122
   25        1.572   3.550   0.000   5.123
   26        1.572   3.550   0.000   5.123
   27        1.572   3.550   0.000   5.122
   28        1.572   3.550   0.000   5.122
   29        1.572   3.550   0.000   5.123
   30        1.572   3.550   0.000   5.123
   31        1.572   3.550   0.000   5.122
   32        1.572   3.550   0.000   5.122
   33        1.572   3.550   0.000   5.122
   34        1.572   3.550   0.000   5.123
   35        1.572   3.550   0.000   5.122
   36        1.572   3.550   0.000   5.122
   37        1.572   3.550   0.000   5.123
   38        1.572   3.550   0.000   5.123
   39        1.572   3.550   0.000   5.122
   40        1.572   3.550   0.000   5.122
   41        1.572   3.550   0.000   5.123
   42        1.572   3.550   0.000   5.123
   43        1.572   3.550   0.000   5.123
   44        1.572   3.550   0.000   5.123
   45        1.572   3.550   0.000   5.122
   46        1.572   3.550   0.000   5.122
   47        1.572   3.550   0.000   5.123
   48        1.572   3.550   0.000   5.122
   49        1.572   3.550   0.000   5.122
   50        1.572   3.550   0.000   5.123
   51        1.572   3.550   0.000   5.123
   52        1.572   3.550   0.000   5.123
   53        1.572   3.550   0.000   5.123
   54        1.572   3.550   0.000   5.122
   55        1.572   3.550   0.000   5.123
   56        1.572   3.550   0.000   5.123
   57        1.572   3.550   0.000   5.122
   58        1.572   3.550   0.000   5.122
   59        1.572   3.550   0.000   5.123
   60        1.572   3.550   0.000   5.122
   61        1.572   3.550   0.000   5.123
   62        1.572   3.550   0.000   5.122
   63        1.572   3.550   0.000   5.123
   64        1.572   3.550   0.000   5.122
   65        1.572   3.550   0.000   5.123
   66        1.572   3.550   0.000   5.122
   67        1.572   3.550   0.000   5.122
   68        1.572   3.550   0.000   5.123
   69        1.572   3.550   0.000   5.123
   70        1.572   3.550   0.000   5.123
   71        1.572   3.550   0.000   5.122
   72        1.572   3.550   0.000   5.122
   73        2.241   6.329   1.546  10.117
   74        2.241   6.329   1.546  10.117
   75        2.241   6.329   1.546  10.117
   76        2.241   6.329   1.546  10.117
   77        2.241   6.329   1.546  10.117
   78        2.241   6.329   1.546  10.117
   79        2.241   6.329   1.546  10.117
   80        2.241   6.329   1.546  10.117
   81        2.241   6.329   1.546  10.117
   82        2.241   6.329   1.546  10.117
   83        2.241   6.329   1.546  10.117
   84        2.241   6.329   1.546  10.117
   85        2.241   6.329   1.546  10.117
   86        2.241   6.329   1.546  10.117
   87        2.241   6.329   1.546  10.117
   88        2.241   6.329   1.546  10.117
   89        2.241   6.329   1.546  10.117
   90        2.241   6.329   1.546  10.117
   91        2.241   6.329   1.546  10.117
   92        2.241   6.329   1.546  10.117
   93        2.241   6.329   1.546  10.117
   94        2.241   6.329   1.546  10.117
   95        2.241   6.329   1.546  10.117
   96        2.241   6.329   1.546  10.117
   97        2.241   6.329   1.546  10.117
   98        2.241   6.329   1.546  10.117
   99        2.241   6.329   1.546  10.117
  100        2.241   6.329   1.546  10.117
  101        2.241   6.329   1.546  10.117
  102        2.241   6.329   1.546  10.117
  103        2.241   6.329   1.546  10.117
  104        2.241   6.329   1.546  10.117
  105        2.241   6.329   1.546  10.117
  106        2.241   6.329   1.546  10.117
  107        2.241   6.329   1.546  10.117
  108        2.241   6.329   1.546  10.117
--------------------------------------------------
tot        193.887 483.440  55.660 732.987



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000

    CHARGE:  cpu time    7.3740: real time    7.3739
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time  144.3686: real time  144.3651
    STRESS:  cpu time  435.6024: real time  435.5954
    FORCOR:  cpu time    0.1829: real time    0.1829
    FORHAR:  cpu time    0.0506: real time    0.0507
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3280.55237  3280.55237  3280.55237
  Ewald  -22144.59935-22144.59935-15629.98934     0.00000     0.00000     0.00000
  Hartree  7173.19856  7173.19856 11468.62427    -0.00000    -0.00000    -0.00000
  E(xc)   -4452.91445 -4452.91445 -4452.17072     0.00000    -0.00000    -0.00000
  Local     508.63716   508.63716-10194.93136     0.00000    -0.00000     0.00000
  n-local -2843.83135 -2842.62568 -2824.58907    -0.00000    -0.00000    -0.00001
  augment  2563.65945  2563.65945  2542.47997     0.00000    -0.00001    -0.00000
  Kinetic 16056.73380 16053.15711 15909.92983     0.00000     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     140.25067   140.25067    99.90595     0.00000     0.00000     0.00000
  in kB     183.47968   183.47968   130.69965     0.00000     0.00000     0.00000
  external pressure =      165.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1224.69
      direct lattice vectors                 reciprocal lattice vectors
    11.317955638  0.000000000  0.000000000     0.088355179  0.000000000  0.000000000
     0.000000000 11.317955638  0.000000000     0.000000000  0.088355179  0.000000000
     0.000000000  0.000000000  9.560741382     0.000000000  0.000000000  0.104594399

  length of vectors
    11.317955638 11.317955638  9.560741382     0.088355179  0.088355179  0.104594399


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.364E-10 -.158E-10 -.974E+02   -.243E-10 -.660E-10 0.104E+03   0.509E-22 0.897E-22 -.699E+01   -.232E-12 0.108E-12 -.400E-04
   -.168E-10 0.389E-10 0.974E+02   -.662E-10 0.244E-10 -.104E+03   -.256E-22 -.827E-23 0.699E+01   -.187E-12 -.430E-12 0.400E-04
   0.527E-12 0.167E-10 0.974E+02   -.693E-14 0.660E-10 -.104E+03   -.244E-22 -.521E-22 0.699E+01   -.140E-13 -.325E-12 0.400E-04
   0.544E-12 -.168E-10 -.974E+02   0.905E-13 -.661E-10 0.104E+03   0.143E-22 -.252E-22 -.699E+01   -.198E-12 -.711E-13 -.400E-04
   -.166E-10 -.395E-10 -.974E+02   -.660E-10 -.243E-10 0.104E+03   -.496E-23 -.240E-22 -.699E+01   -.220E-12 -.159E-12 -.400E-04
   0.255E-12 -.364E-10 0.974E+02   0.119E-12 -.244E-10 -.104E+03   0.579E-23 0.381E-22 0.699E+01   -.116E-12 -.110E-12 0.400E-04
   -.365E-10 -.186E-10 0.974E+02   -.244E-10 -.661E-10 -.104E+03   0.331E-23 -.703E-22 0.699E+01   -.173E-12 0.245E-13 0.400E-04
   -.364E-10 0.239E-10 -.974E+02   -.244E-10 0.660E-10 0.104E+03   0.112E-22 -.554E-22 -.699E+01   -.251E-12 -.357E-12 -.400E-04
   0.169E-12 0.408E-10 -.974E+02   0.286E-15 0.244E-10 0.104E+03   0.331E-23 -.215E-22 -.699E+01   -.347E-12 -.463E-12 -.400E-04
   -.155E-10 -.603E-13 -.974E+02   -.660E-10 0.710E-13 0.104E+03   0.223E-22 -.910E-23 -.699E+01   0.110E-12 0.170E-12 -.400E-04
   -.167E-10 -.334E-10 0.974E+02   -.661E-10 -.244E-10 -.104E+03   -.132E-22 0.120E-22 0.699E+01   -.194E-12 0.139E-12 0.400E-04
   0.533E-12 0.844E-12 -.974E+02   0.572E-13 -.853E-13 0.104E+03   0.157E-22 -.252E-22 -.699E+01   -.184E-12 -.281E-12 -.400E-04
   -.165E-10 -.102E-11 -.974E+02   -.662E-10 -.135E-13 0.104E+03   0.302E-22 0.170E-22 -.699E+01   -.378E-12 -.334E-12 -.400E-04
   0.191E-12 0.402E-12 0.974E+02   -.244E-13 -.532E-13 -.104E+03   -.513E-22 0.744E-23 0.699E+01   -.634E-13 -.312E-12 0.400E-04
   -.365E-10 0.121E-11 0.974E+02   -.243E-10 -.145E-12 -.104E+03   0.124E-23 -.579E-22 0.699E+01   -.164E-12 -.280E-12 0.400E-04
   -.344E-10 0.154E-10 0.974E+02   -.244E-10 0.660E-10 -.104E+03   0.240E-22 -.256E-22 0.699E+01   0.287E-12 -.282E-12 0.400E-04
   0.259E-12 -.391E-10 -.974E+02   0.574E-13 -.243E-10 0.104E+03   -.199E-22 0.174E-22 -.699E+01   -.358E-12 0.764E-13 -.400E-04
   -.167E-10 -.603E-13 0.974E+02   -.661E-10 0.303E-13 -.104E+03   -.910E-23 0.124E-22 0.699E+01   -.198E-12 0.204E-12 0.400E-04
   0.515E-12 -.402E-13 0.974E+02   -.340E-14 -.906E-13 -.104E+03   0.463E-22 0.248E-22 0.699E+01   0.866E-14 0.232E-12 0.400E-04
   0.546E-12 -.141E-10 0.974E+02   -.271E-13 -.661E-10 -.104E+03   -.236E-22 -.240E-22 0.699E+01   0.180E-13 0.149E-12 0.400E-04
   0.556E-12 0.153E-10 -.974E+02   -.612E-14 0.660E-10 0.104E+03   -.186E-22 0.678E-22 -.699E+01   -.159E-12 0.445E-12 -.400E-04
   0.361E-10 -.804E-13 -.974E+02   0.244E-10 0.355E-13 0.104E+03   0.306E-22 0.149E-22 -.699E+01   0.321E-13 0.188E-12 -.400E-04
   -.155E-10 0.337E-10 0.974E+02   -.660E-10 0.244E-10 -.104E+03   -.182E-22 0.190E-22 0.699E+01   0.294E-12 0.350E-12 0.400E-04
   -.345E-10 -.197E-10 -.974E+02   -.244E-10 -.660E-10 0.104E+03   0.869E-23 0.331E-22 -.699E+01   0.181E-12 -.149E-12 -.400E-04
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 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.77265      3.77265      6.77733        -0.000000      0.000000      0.049776
      3.77265      7.54530      2.78341        -0.000000     -0.000000     -0.049776
      5.65898      7.54530      0.39322         0.000000     -0.000000     -0.049776
      5.65898      9.43163      1.99696        -0.000000     -0.000000      0.049776
      3.77265      9.43163      9.16752         0.000000      0.000000      0.049776
      5.65898      9.43163      7.56378         0.000000      0.000000     -0.049776
      3.77265      9.43163      5.17359        -0.000000      0.000000     -0.049776
      3.77265      7.54530      6.77733        -0.000000      0.000000      0.049776
      5.65898      7.54530      4.38715         0.000000     -0.000000      0.049776
      9.43163      0.00000      4.38715        -0.000000      0.000000      0.049776
      3.77265      3.77265      2.78341         0.000000      0.000000     -0.049776
      5.65898      5.65898      1.99696         0.000000      0.000000      0.049776
      3.77265      5.65898      9.16752        -0.000000     -0.000000      0.049776
      5.65898      5.65898      7.56378        -0.000000      0.000000     -0.049776
      3.77265      5.65898      5.17359         0.000000     -0.000000     -0.049776
      9.43163      7.54530      0.39322        -0.000000      0.000000     -0.049776
      5.65898      3.77265      4.38715        -0.000000      0.000000      0.049776
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      5.65898      0.00000      0.39322        -0.000000     -0.000000     -0.049776
      5.65898      3.77265      0.39322         0.000000      0.000000     -0.049776
      5.65898      1.88633      1.99696         0.000000      0.000000      0.049776
      7.54530      0.00000      6.77733         0.000000      0.000000      0.049776
      9.43163      1.88633      7.56378         0.000000     -0.000000     -0.049776
      9.43163      9.43163      1.99696         0.000000     -0.000000      0.049776
      7.54530      9.43163      9.16752        -0.000000      0.000000      0.049776
      9.43163      9.43163      7.56378        -0.000000     -0.000000     -0.049776
      7.54530      9.43163      5.17359         0.000000      0.000000     -0.049776
      7.54530      7.54530      6.77733        -0.000000      0.000000      0.049776
      9.43163      7.54530      4.38715         0.000000      0.000000      0.049776
      7.54530      3.77265      2.78341         0.000000     -0.000000     -0.049776
      9.43163      3.77265      0.39322        -0.000000      0.000000     -0.049776
      7.54530      1.88633      5.17359         0.000000     -0.000000     -0.049776
      9.43163      5.65898      1.99696         0.000000      0.000000      0.049776
      9.43163      5.65898      7.56378        -0.000000      0.000000     -0.049776
      7.54530      5.65898      5.17359        -0.000000      0.000000     -0.049776
      7.54530      3.77265      6.77733         0.000000      0.000000      0.049776
      9.43163      3.77265      4.38715        -0.000000      0.000000      0.049776
      7.54530      0.00000      2.78341         0.000000     -0.000000     -0.049776
      9.43163      0.00000      0.39322         0.000000     -0.000000     -0.049776
      9.43163      1.88633      1.99696         0.000000     -0.000000      0.049776
      7.54530      1.88633      9.16752        -0.000000     -0.000000      0.049776
      7.54530      5.65898      9.16752         0.000000      0.000000      0.049776
      3.77265      1.88633      9.16752        -0.000000      0.000000      0.049776
      7.54530      7.54530      2.78341        -0.000000      0.000000     -0.049776
      3.77265      1.88633      5.17359         0.000000      0.000000     -0.049776
      0.00000      7.54530      6.77733        -0.000000      0.000000      0.049776
      1.88633      7.54530      4.38715        -0.000000     -0.000000      0.049776
      1.88633      1.88633      1.99696         0.000000      0.000000      0.049776
      1.88633      0.00000      0.39322        -0.000000      0.000000     -0.049776
      0.00000      0.00000      2.78341        -0.000000     -0.000000     -0.049776
      0.00000      3.77265      2.78341        -0.000000      0.000000     -0.049776
      0.00000      1.88633      9.16752         0.000000      0.000000      0.049776
      5.65898      1.88633      7.56378         0.000000     -0.000000     -0.049776
      1.88633      5.65898      1.99696         0.000000      0.000000      0.049776
      0.00000      5.65898      9.16752         0.000000     -0.000000      0.049776
      1.88633      5.65898      7.56378        -0.000000      0.000000     -0.049776
      0.00000      5.65898      5.17359        -0.000000     -0.000000     -0.049776
      0.00000      3.77265      6.77733         0.000000      0.000000      0.049776
      1.88633      3.77265      4.38715        -0.000000      0.000000      0.049776
      1.88633      3.77265      0.39322        -0.000000      0.000000     -0.049776
      1.88633      1.88633      7.56378        -0.000000      0.000000     -0.049776
      0.00000      9.43163      5.17359        -0.000000     -0.000000     -0.049776
      1.88633      9.43163      7.56378        -0.000000     -0.000000     -0.049776
      3.77265      0.00000      6.77733         0.000000      0.000000      0.049776
      0.00000      9.43163      9.16752        -0.000000     -0.000000      0.049776
      1.88633      9.43163      1.99696         0.000000     -0.000000      0.049776
      1.88633      7.54530      0.39322        -0.000000     -0.000000     -0.049776
      0.00000      7.54530      2.78341         0.000000      0.000000     -0.049776
      5.65898      0.00000      4.38715        -0.000000     -0.000000      0.049776
      1.88633      0.00000      4.38715        -0.000000      0.000000      0.049776
      0.00000      0.00000      6.77733         0.000000      0.000000      0.049776
      0.00000      1.88633      5.17359        -0.000000      0.000000     -0.049776
      7.54530      9.43163      7.17056        -0.000000     -0.000000     -0.000000
      0.00000      1.88633      7.17056        -0.000000      0.000000     -0.000000
      1.88633      1.88633      0.00000        -0.000000      0.000000     -0.000000
      1.88633      0.00000      2.39019         0.000000     -0.000000     -0.000000
      1.88633      5.65898      0.00000         0.000000     -0.000000     -0.000000
      7.54530      7.54530      4.78037        -0.000000      0.000000     -0.000000
      0.00000      5.65898      7.17056         0.000000     -0.000000     -0.000000
      9.43163      7.54530      2.39019         0.000000      0.000000     -0.000000
      0.00000      3.77265      4.78037        -0.000000     -0.000000     -0.000000
      9.43163      9.43163      0.00000        -0.000000      0.000000     -0.000000
      9.43163      5.65898      0.00000        -0.000000      0.000000     -0.000000
      9.43163      3.77265      2.39019         0.000000     -0.000000     -0.000000
      7.54530      5.65898      7.17056         0.000000     -0.000000     -0.000000
      9.43163      0.00000      2.39019         0.000000      0.000000     -0.000000
      1.88633      3.77265      2.39019         0.000000      0.000000     -0.000000
      5.65898      0.00000      2.39019         0.000000     -0.000000     -0.000000
      3.77265      3.77265      4.78037        -0.000000      0.000000     -0.000000
      3.77265      5.65898      7.17056         0.000000     -0.000000     -0.000000
      5.65898      5.65898      0.00000        -0.000000     -0.000000     -0.000000
      5.65898      3.77265      2.39019        -0.000000     -0.000000     -0.000000
      5.65898      1.88633      0.00000         0.000000     -0.000000     -0.000000
      3.77265      1.88633      7.17056        -0.000000      0.000000     -0.000000
      3.77265      0.00000      4.78037         0.000000     -0.000000     -0.000000
      3.77265      7.54530      4.78037         0.000000     -0.000000     -0.000000
      3.77265      9.43163      7.17056         0.000000      0.000000     -0.000000
      5.65898      9.43163      0.00000         0.000000     -0.000000     -0.000000
      5.65898      7.54530      2.39019         0.000000      0.000000     -0.000000
      1.88633      7.54530      2.39019         0.000000     -0.000000     -0.000000
      1.88633      9.43163      0.00000         0.000000      0.000000     -0.000000
      0.00000      9.43163      7.17056         0.000000      0.000000     -0.000000
      0.00000      7.54530      4.78037        -0.000000      0.000000     -0.000000
      7.54530      0.00000      4.78037        -0.000000     -0.000000     -0.000000
      7.54530      1.88633      7.17056        -0.000000     -0.000000     -0.000000
      9.43163      1.88633      0.00000        -0.000000     -0.000000     -0.000000
      7.54530      3.77265      4.78037        -0.000000      0.000000     -0.000000
      0.00000      0.00000      4.78037        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -828.29310246 eV

  energy  without entropy=     -828.29310246  energy(sigma->0) =     -828.29310246



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


    POTLOK:  cpu time    2.9840: real time    2.9840


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


 writing wavefunctions
     LOOP+:  cpu time 8816.3927: real time 8839.3870
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.572   3.550   0.000   5.122
    2        1.572   3.550   0.000   5.123
    3        1.572   3.550   0.000   5.122
    4        1.572   3.550   0.000   5.122
    5        1.572   3.550   0.000   5.123
    6        1.572   3.550   0.000   5.123
    7        1.572   3.550   0.000   5.122
    8        1.572   3.550   0.000   5.122
    9        1.572   3.550   0.000   5.123
   10        1.572   3.550   0.000   5.123
   11        1.572   3.550   0.000   5.123
   12        1.572   3.550   0.000   5.122
   13        1.572   3.550   0.000   5.123
   14        1.572   3.550   0.000   5.123
   15        1.572   3.550   0.000   5.122
   16        1.572   3.550   0.000   5.122
   17        1.572   3.550   0.000   5.123
   18        1.572   3.550   0.000   5.123
   19        1.572   3.550   0.000   5.122
   20        1.572   3.550   0.000   5.122
   21        1.572   3.550   0.000   5.122
   22        1.572   3.550   0.000   5.122
   23        1.572   3.550   0.000   5.123
   24        1.572   3.550   0.000   5.122
   25        1.572   3.550   0.000   5.123
   26        1.572   3.550   0.000   5.123
   27        1.572   3.550   0.000   5.122
   28        1.572   3.550   0.000   5.122
   29        1.572   3.550   0.000   5.123
   30        1.572   3.550   0.000   5.123
   31        1.572   3.550   0.000   5.122
   32        1.572   3.550   0.000   5.122
   33        1.572   3.550   0.000   5.122
   34        1.572   3.550   0.000   5.123
   35        1.572   3.550   0.000   5.122
   36        1.572   3.550   0.000   5.122
   37        1.572   3.550   0.000   5.123
   38        1.572   3.550   0.000   5.123
   39        1.572   3.550   0.000   5.122
   40        1.572   3.550   0.000   5.122
   41        1.572   3.550   0.000   5.123
   42        1.572   3.550   0.000   5.123
   43        1.572   3.550   0.000   5.123
   44        1.572   3.550   0.000   5.123
   45        1.572   3.550   0.000   5.122
   46        1.572   3.550   0.000   5.122
   47        1.572   3.550   0.000   5.123
   48        1.572   3.550   0.000   5.122
   49        1.572   3.550   0.000   5.122
   50        1.572   3.550   0.000   5.123
   51        1.572   3.550   0.000   5.123
   52        1.572   3.550   0.000   5.123
   53        1.572   3.550   0.000   5.123
   54        1.572   3.550   0.000   5.122
   55        1.572   3.550   0.000   5.123
   56        1.572   3.550   0.000   5.123
   57        1.572   3.550   0.000   5.122
   58        1.572   3.550   0.000   5.122
   59        1.572   3.550   0.000   5.123
   60        1.572   3.550   0.000   5.122
   61        1.572   3.550   0.000   5.123
   62        1.572   3.550   0.000   5.122
   63        1.572   3.550   0.000   5.123
   64        1.572   3.550   0.000   5.122
   65        1.572   3.550   0.000   5.123
   66        1.572   3.550   0.000   5.122
   67        1.572   3.550   0.000   5.122
   68        1.572   3.550   0.000   5.123
   69        1.572   3.550   0.000   5.123
   70        1.572   3.550   0.000   5.123
   71        1.572   3.550   0.000   5.122
   72        1.572   3.550   0.000   5.122
   73        2.241   6.329   1.546  10.117
   74        2.241   6.329   1.546  10.117
   75        2.241   6.329   1.546  10.117
   76        2.241   6.329   1.546  10.117
   77        2.241   6.329   1.546  10.117
   78        2.241   6.329   1.546  10.117
   79        2.241   6.329   1.546  10.117
   80        2.241   6.329   1.546  10.117
   81        2.241   6.329   1.546  10.117
   82        2.241   6.329   1.546  10.117
   83        2.241   6.329   1.546  10.117
   84        2.241   6.329   1.546  10.117
   85        2.241   6.329   1.546  10.117
   86        2.241   6.329   1.546  10.117
   87        2.241   6.329   1.546  10.117
   88        2.241   6.329   1.546  10.117
   89        2.241   6.329   1.546  10.117
   90        2.241   6.329   1.546  10.117
   91        2.241   6.329   1.546  10.117
   92        2.241   6.329   1.546  10.117
   93        2.241   6.329   1.546  10.117
   94        2.241   6.329   1.546  10.117
   95        2.241   6.329   1.546  10.117
   96        2.241   6.329   1.546  10.117
   97        2.241   6.329   1.546  10.117
   98        2.241   6.329   1.546  10.117
   99        2.241   6.329   1.546  10.117
  100        2.241   6.329   1.546  10.117
  101        2.241   6.329   1.546  10.117
  102        2.241   6.329   1.546  10.117
  103        2.241   6.329   1.546  10.117
  104        2.241   6.329   1.546  10.117
  105        2.241   6.329   1.546  10.117
  106        2.241   6.329   1.546  10.117
  107        2.241   6.329   1.546  10.117
  108        2.241   6.329   1.546  10.117
--------------------------------------------------
tot        193.887 483.440  55.660 732.987



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000

 BZINTS: Fermi energy:  3.885546;864.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000

 total amount of memory used by VASP MPI-rank0   259479. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     107606. kBytes
   fftplans  :       7100. kBytes
   grid      :      43053. kBytes
   one-center:       3359. kBytes
   wavefun   :      68361. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8922.275
                            User time (sec):     8908.868
                          System time (sec):       13.407
                         Elapsed time (sec):     8949.128
  
                   Maximum memory used (kb):      345844.
                   Average memory used (kb):           0.
  
                          Minor page faults:       515132
                          Major page faults:            9
                 Voluntary context switches:         9583
