 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  05:34:37
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.697-  43 1.09  89 1.16
   2  0.500  0.500  0.684-  46 1.09  69 1.16
   3  0.000  0.000  0.645-  48 1.09  65 1.16
   4  0.000  0.000  0.413-  54 1.09  82 1.16
   5  0.000  0.000  0.568-  52 1.09  94 1.16
   6  0.000  0.000  0.439-  59 1.09  84 1.16
   7  0.500  0.500  0.477-  60 1.09  87 1.16
   8  0.000  0.000  0.464-  63 1.09  86 1.16
   9  0.500  0.500  0.503-  45 1.09  72 1.16
  10  0.500  0.500  0.426-  51 1.09  83 1.16
  11  0.500  0.500  0.658-  61 1.09  67 1.16
  12  0.000  0.000  0.490-  35 1.09  88 1.16
  13  0.500  0.500  0.529-  36 1.09  91 1.16
  14  0.000  0.000  0.593-  42 1.09  95 1.16
  15  0.500  0.500  0.632-  41 1.09  66 1.16
  16  0.000  0.000  0.516-  39 1.09  90 1.16
  17  0.500  0.500  0.555-  40 1.09  93 1.16
  18  0.000  0.000  0.542-  53 1.09  92 1.16
  19  0.500  0.500  0.580-  64 1.09  73 1.16
  20  0.000  0.000  0.619-  62 1.09  70 1.16
  21  0.000  0.000  0.387-  50 1.09  80 1.16
  22  0.500  0.500  0.452-  55 1.09  85 1.16
  23  0.000  0.000  0.336-  58 1.09  76 1.16
  24  0.500  0.500  0.323-  38 1.09  75 1.16
  25  0.500  0.500  0.709-  37 1.09  96 1.16
  26  0.500  0.500  0.400-  47 1.09  81 1.16
  27  0.000  0.000  0.361-  49 1.09  78 1.16
  28  0.500  0.500  0.606-  57 1.09  71 1.16
  29  0.500  0.500  0.348-  33 1.09  77 1.16
  30  0.500  0.500  0.374-  56 1.09  79 1.16
  31  0.000  0.000  0.671-  44 1.09  68 1.16
  32  0.000  0.000  0.310-  34 1.09  74 1.16
  33  0.500  0.500  0.355-  29 1.09
  34  0.000  0.000  0.316-  32 1.09
  35  0.000  0.000  0.497-  12 1.09
  36  0.500  0.500  0.536-  13 1.09
  37  0.500  0.500  0.716-  25 1.09
  38  0.500  0.500  0.329-  24 1.09
  39  0.000  0.000  0.523-  16 1.09
  40  0.500  0.500  0.561-  17 1.09
  41  0.500  0.500  0.639-  15 1.09
  42  0.000  0.000  0.600-  14 1.09
  43  0.000  0.000  0.703-   1 1.09
  44  0.000  0.000  0.677-  31 1.09
  45  0.500  0.500  0.510-   9 1.09
  46  0.500  0.500  0.690-   2 1.09
  47  0.500  0.500  0.407-  26 1.09
  48  0.000  0.000  0.652-   3 1.09
  49  0.000  0.000  0.368-  27 1.09
  50  0.000  0.000  0.394-  21 1.09
  51  0.500  0.500  0.432-  10 1.09
  52  0.000  0.000  0.574-   5 1.09
  53  0.000  0.000  0.548-  18 1.09
  54  0.000  0.000  0.420-   4 1.09
  55  0.500  0.500  0.458-  22 1.09
  56  0.500  0.500  0.381-  30 1.09
  57  0.500  0.500  0.613-  28 1.09
  58  0.000  0.000  0.342-  23 1.09
  59  0.000  0.000  0.445-   6 1.09
  60  0.500  0.500  0.484-   7 1.09
  61  0.500  0.500  0.664-  11 1.09
  62  0.000  0.000  0.626-  20 1.09
  63  0.000  0.000  0.471-   8 1.09
  64  0.500  0.500  0.587-  19 1.09
  65  0.000  0.000  0.638-   3 1.16
  66  0.500  0.500  0.625-  15 1.16
  67  0.500  0.500  0.651-  11 1.16
  68  0.000  0.000  0.664-  31 1.16
  69  0.500  0.500  0.677-   2 1.16
  70  0.000  0.000  0.612-  20 1.16
  71  0.500  0.500  0.599-  28 1.16
  72  0.500  0.500  0.496-   9 1.16
  73  0.500  0.500  0.573-  19 1.16
  74  0.000  0.000  0.303-  32 1.16
  75  0.500  0.500  0.316-  24 1.16
  76  0.000  0.000  0.328-  23 1.16
  77  0.500  0.500  0.341-  29 1.16
  78  0.000  0.000  0.354-  27 1.16
  79  0.500  0.500  0.367-  30 1.16
  80  0.000  0.000  0.380-  21 1.16
  81  0.500  0.500  0.393-  26 1.16
  82  0.000  0.000  0.406-   4 1.16
  83  0.500  0.500  0.419-  10 1.16
  84  0.000  0.000  0.432-   6 1.16
  85  0.500  0.500  0.445-  22 1.16
  86  0.000  0.000  0.457-   8 1.16
  87  0.500  0.500  0.470-   7 1.16
  88  0.000  0.000  0.483-  12 1.16
  89  0.000  0.000  0.689-   1 1.16
  90  0.000  0.000  0.509-  16 1.16
  91  0.500  0.500  0.522-  13 1.16
  92  0.000  0.000  0.535-  18 1.16
  93  0.500  0.500  0.548-  17 1.16
  94  0.000  0.000  0.561-   5 1.16
  95  0.000  0.000  0.586-  14 1.16
  96  0.500  0.500  0.702-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     7.4985186056
 COS(beta)  =    -0.0209496535
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -1.4759152145,   0.0000000000, -70.4351170374)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    3147.7148

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.696523863
     0.500000000  0.500000000  0.683630907
     1.000000000  0.000000000  0.644952039
     1.000000000  0.000000000  0.412878830
     1.000000000  0.000000000  0.567594302
     1.000000000  0.000000000  0.438664742
     0.500000000  0.500000000  0.477343610
     1.000000000  0.000000000  0.464450654
     0.500000000  0.500000000  0.503129522
     0.500000000  0.500000000  0.425771786
     0.500000000  0.500000000  0.657844995
     1.000000000  0.000000000  0.490236566
     0.500000000  0.500000000  0.528915434
     1.000000000  0.000000000  0.593380215
     0.500000000  0.500000000  0.632059083
     1.000000000  0.000000000  0.516022478
     0.500000000  0.500000000  0.554701346
     1.000000000  0.000000000  0.541808390
     0.500000000  0.500000000  0.580487258
     1.000000000  0.000000000  0.619166127
     1.000000000  0.000000000  0.387092918
     0.500000000  0.500000000  0.451557698
     1.000000000  0.000000000  0.335521093
     0.500000000  0.500000000  0.322628137
     0.500000000  0.500000000  0.709416819
     0.500000000  0.500000000  0.399985874
     1.000000000  0.000000000  0.361307005
     0.500000000  0.500000000  0.606273171
     0.500000000  0.500000000  0.348414049
     0.500000000  0.500000000  0.374199962
     1.000000000  0.000000000  0.670737951
     1.000000000  0.000000000  0.309735181
     0.500000000  0.500000000  0.355047961
     1.000000000  0.000000000  0.316369093
     1.000000000  0.000000000  0.496870478
     0.500000000  0.500000000  0.535549346
     0.500000000  0.500000000  0.716050731
     0.500000000  0.500000000  0.329262049
     1.000000000  0.000000000  0.522656390
     0.500000000  0.500000000  0.561335258
     0.500000000  0.500000000  0.638692995
     1.000000000  0.000000000  0.600014126
     1.000000000  0.000000000  0.703157775
     1.000000000  0.000000000  0.677371863
     0.500000000  0.500000000  0.509763434
     0.500000000  0.500000000  0.690264819
     0.500000000  0.500000000  0.406619785
     1.000000000  0.000000000  0.651585951
     1.000000000  0.000000000  0.367940917
     1.000000000  0.000000000  0.393726829
     0.500000000  0.500000000  0.432405698
     1.000000000  0.000000000  0.574228214
     1.000000000  0.000000000  0.548442302
     1.000000000  0.000000000  0.419512742
     0.500000000  0.500000000  0.458191610
     0.500000000  0.500000000  0.380833873
     0.500000000  0.500000000  0.612907082
     1.000000000  0.000000000  0.342155005
     1.000000000  0.000000000  0.445298654
     0.500000000  0.500000000  0.483977522
     0.500000000  0.500000000  0.664478907
     1.000000000  0.000000000  0.625800038
     1.000000000  0.000000000  0.471084566
     0.500000000  0.500000000  0.587121170
     1.000000000  0.000000000  0.637908211
     0.500000000  0.500000000  0.625015254
     0.500000000  0.500000000  0.650801167
     1.000000000  0.000000000  0.663694123
     0.500000000  0.500000000  0.676587079
     1.000000000  0.000000000  0.612122298
     0.500000000  0.500000000  0.599229342
     0.500000000  0.500000000  0.496085694
     0.500000000  0.500000000  0.573443430
     1.000000000  0.000000000  0.302691353
     0.500000000  0.500000000  0.315584309
     1.000000000  0.000000000  0.328477265
     0.500000000  0.500000000  0.341370221
     1.000000000  0.000000000  0.354263177
     0.500000000  0.500000000  0.367156133
     1.000000000  0.000000000  0.380049089
     0.500000000  0.500000000  0.392942045
     1.000000000  0.000000000  0.405835001
     0.500000000  0.500000000  0.418727957
     1.000000000  0.000000000  0.431620914
     0.500000000  0.500000000  0.444513870
     1.000000000  0.000000000  0.457406826
     0.500000000  0.500000000  0.470299782
     1.000000000  0.000000000  0.483192738
     1.000000000  0.000000000  0.689480035
     1.000000000  0.000000000  0.508978650
     0.500000000  0.500000000  0.521871606
     1.000000000  0.000000000  0.534764562
     0.500000000  0.500000000  0.547657518
     1.000000000  0.000000000  0.560550474
     1.000000000  0.000000000  0.586336386
     0.500000000  0.500000000  0.702372991

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.014197463     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.014197463

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  29380
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1620
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 3240
   support grid    NGXF=   192 NGYF=   96 NGZF= 3240
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.71 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64402.81*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.79       221.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.764058  1.443860  7.942873  0.583785
  Thomas-Fermi vector in A             =   1.863876
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69652386
   0.50000000  0.50000000  0.68363091
   0.00000000  0.00000000  0.64495204
   0.00000000  0.00000000  0.41287883
   0.00000000  0.00000000  0.56759430
   0.00000000  0.00000000  0.43866474
   0.50000000  0.50000000  0.47734361
   0.00000000  0.00000000  0.46445065
   0.50000000  0.50000000  0.50312952
   0.50000000  0.50000000  0.42577179
   0.50000000  0.50000000  0.65784499
   0.00000000  0.00000000  0.49023657
   0.50000000  0.50000000  0.52891543
   0.00000000  0.00000000  0.59338021
   0.50000000  0.50000000  0.63205908
   0.00000000  0.00000000  0.51602248
   0.50000000  0.50000000  0.55470135
   0.00000000  0.00000000  0.54180839
   0.50000000  0.50000000  0.58048726
   0.00000000  0.00000000  0.61916613
   0.00000000  0.00000000  0.38709292
   0.50000000  0.50000000  0.45155770
   0.00000000  0.00000000  0.33552109
   0.50000000  0.50000000  0.32262814
   0.50000000  0.50000000  0.70941682
   0.50000000  0.50000000  0.39998587
   0.00000000  0.00000000  0.36130701
   0.50000000  0.50000000  0.60627317
   0.50000000  0.50000000  0.34841405
   0.50000000  0.50000000  0.37419996
   0.00000000  0.00000000  0.67073795
   0.00000000  0.00000000  0.30973518
   0.50000000  0.50000000  0.35504796
   0.00000000  0.00000000  0.31636909
   0.00000000  0.00000000  0.49687048
   0.50000000  0.50000000  0.53554935
   0.50000000  0.50000000  0.71605073
   0.50000000  0.50000000  0.32926205
   0.00000000  0.00000000  0.52265639
   0.50000000  0.50000000  0.56133526
   0.50000000  0.50000000  0.63869299
   0.00000000  0.00000000  0.60001413
   0.00000000  0.00000000  0.70315777
   0.00000000  0.00000000  0.67737186
   0.50000000  0.50000000  0.50976343
   0.50000000  0.50000000  0.69026482
   0.50000000  0.50000000  0.40661979
   0.00000000  0.00000000  0.65158595
   0.00000000  0.00000000  0.36794092
   0.00000000  0.00000000  0.39372683
   0.50000000  0.50000000  0.43240570
   0.00000000  0.00000000  0.57422821
   0.00000000  0.00000000  0.54844230
   0.00000000  0.00000000  0.41951274
   0.50000000  0.50000000  0.45819161
   0.50000000  0.50000000  0.38083387
   0.50000000  0.50000000  0.61290708
   0.00000000  0.00000000  0.34215501
   0.00000000  0.00000000  0.44529865
   0.50000000  0.50000000  0.48397752
   0.50000000  0.50000000  0.66447891
   0.00000000  0.00000000  0.62580004
   0.00000000  0.00000000  0.47108457
   0.50000000  0.50000000  0.58712117
   0.00000000  0.00000000  0.63790821
   0.50000000  0.50000000  0.62501525
   0.50000000  0.50000000  0.65080117
   0.00000000  0.00000000  0.66369412
   0.50000000  0.50000000  0.67658708
   0.00000000  0.00000000  0.61212230
   0.50000000  0.50000000  0.59922934
   0.50000000  0.50000000  0.49608569
   0.50000000  0.50000000  0.57344343
   0.00000000  0.00000000  0.30269135
   0.50000000  0.50000000  0.31558431
   0.00000000  0.00000000  0.32847727
   0.50000000  0.50000000  0.34137022
   0.00000000  0.00000000  0.35426318
   0.50000000  0.50000000  0.36715613
   0.00000000  0.00000000  0.38004909
   0.50000000  0.50000000  0.39294205
   0.00000000  0.00000000  0.40583500
   0.50000000  0.50000000  0.41872796
   0.00000000  0.00000000  0.43162091
   0.50000000  0.50000000  0.44451387
   0.00000000  0.00000000  0.45740683
   0.50000000  0.50000000  0.47029978
   0.00000000  0.00000000  0.48319274
   0.00000000  0.00000000  0.68948003
   0.00000000  0.00000000  0.50897865
   0.50000000  0.50000000  0.52187161
   0.00000000  0.00000000  0.53476456
   0.50000000  0.50000000  0.54765752
   0.00000000  0.00000000  0.56055047
   0.00000000  0.00000000  0.58633639
   0.50000000  0.50000000  0.70237299
 
 position of ions in cartesian coordinates  (Angst):
 ************  0.00000000 49.05973981
 -97.05969570  2.37830226 48.15162294
 -96.00004332  0.00000000 45.42727234
 -61.45633032  0.00000000 29.08116869
 -84.48547232  0.00000000 39.97857112
 -65.29452065  0.00000000 30.89740243
 -66.35417303  2.37830226 33.62175304
 -69.13271098  0.00000000 32.71363617
 -70.19236336  2.37830226 35.43798678
 -58.67779236  2.37830226 29.98928556
 -93.22150536  2.37830226 46.33538921
 -72.97090132  0.00000000 34.52986991
 -74.03055370  2.37830226 37.25422051
 -88.32366265  0.00000000 41.79480486
 -89.38331503  2.37830226 44.51915547
 -76.80909165  0.00000000 36.34610364
 -77.86874403  2.37830226 39.07045425
 -80.64728198  0.00000000 38.16233738
 -81.70693436  2.37830226 40.88668799
 -92.16185298  0.00000000 43.61103860
 -57.61813998  0.00000000 27.26493495
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -43.32503103  2.37830226 22.72435061
 ************  2.37830226 49.96785668
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -85.54512470  2.37830226 42.70292173
 -47.16322136  2.37830226 24.54058435
 -51.00141170  2.37830226 26.35681808
 -99.83823365  0.00000000 47.24350607
 -46.10356898  0.00000000 21.81623374
 -48.15066816  2.37830226 25.00784470
 -47.09101578  0.00000000 22.28349409
 -73.95834811  0.00000000 34.99713026
 -75.01800049  2.37830226 37.72148087
 ************  2.37830226 50.43511704
 -44.31247782  2.37830226 23.19161096
 -77.79653844  0.00000000 36.81336400
 -78.85619082  2.37830226 39.53771461
 -90.37076182  2.37830226 44.98641582
 -89.31110944  0.00000000 42.26206522
 ************  0.00000000 49.52700017
 ************  0.00000000 47.71076643
 -71.17981016  2.37830226 35.90524713
 -98.04714249  2.37830226 48.61888330
 -55.82704882  2.37830226 28.64031218
 -96.98749011  0.00000000 45.89453269
 -54.76739644  0.00000000 25.91596157
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -85.47291911  0.00000000 40.44583148
 -81.63472878  0.00000000 38.62959774
 -62.44377711  0.00000000 29.54842905
 -63.50342949  2.37830226 32.27277965
 -51.98885849  2.37830226 26.82407844
 -86.53257149  2.37830226 43.17018208
 -50.92920611  0.00000000 24.09972783
 -66.28196744  0.00000000 31.36466279
 -67.34161982  2.37830226 34.08901339
 -94.20895216  2.37830226 46.80264956
 -93.14929978  0.00000000 44.07829895
 -70.12015778  0.00000000 33.18089652
 -82.69438116  2.37830226 41.35394835
 -94.95158114  0.00000000 44.93113947
 -88.33485285  2.37830226 44.02302260
 -92.17304319  2.37830226 45.83925634
 -98.78977147  0.00000000 46.74737321
 -96.01123352  2.37830226 47.65549007
 -91.11339080  0.00000000 43.11490573
 -84.49666252  2.37830226 42.20678886
 -69.14390119  2.37830226 34.94185391
 -80.65847219  2.37830226 40.39055512
 -45.05510681  0.00000000 21.32010087
 -42.27656885  2.37830226 22.22821774
 -48.89329714  0.00000000 23.13633461
 -46.11475919  2.37830226 24.04445148
 -52.73148747  0.00000000 24.95256835
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -53.79113985  2.37830226 27.67691895
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -64.24605847  0.00000000 30.40126956
 -61.46752052  2.37830226 31.30938643
 -68.08424881  0.00000000 32.21750330
 -65.30571085  2.37830226 33.12562017
 -71.92243914  0.00000000 34.03373704
 ************  0.00000000 48.56360694
 -75.76062947  0.00000000 35.84997078
 -72.98209152  2.37830226 36.75808764
 -79.59881980  0.00000000 37.66620451
 -76.82028185  2.37830226 38.57432138
 -83.43701014  0.00000000 39.48243825
 -87.27520047  0.00000000 41.29867199
 -99.84942385  2.37830226 49.47172381
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  193091
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  193063
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  193156
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  192965
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  193067
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  193045
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  192758
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  192865
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  192869

 maximum and minimum number of plane-waves per node :     48366    48147

 maximum number of plane-waves:    193156
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  402
   IXMIN=  -23   IYMIN=  -12   IZMIN= -402


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


 total amount of memory used by VASP MPI-rank0  1051945. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     157768. kBytes
   fftplans  :     180265. kBytes
   grid      :     313657. kBytes
   one-center:         73. kBytes
   wavefun   :     370182. kBytes
 
     INWAV:  cpu time     19.0269: real time     19.1274
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =805
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 833175 points

 initial charge density was supplied:
 number of electron     320.0000006 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1746 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 9x 7x 1
 Maximum number of reciprocal cells 2x 1x26

    FEWALD:  cpu time      0.0239: real time      0.0240


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




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


    POTLOK:  cpu time      2.8893: real time      2.9048
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    314.1046: real time    316.6127
 BZINTS: Fermi energy:   -4.202735;  320.000000 electrons
         Band energy:-0.384397E+04;  BLOECHL correction:   -0.003497
       DOS:  cpu time      0.0241: real time      0.0242
    CHARGE:  cpu time     15.1285: real time     15.2246
    MIXING:  cpu time      0.0934: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time    332.2551: real time    334.8755

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) :-0.6363403E+03  (-0.9867909E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4441656 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258423      0.000000     -0.595486 electrons x Angstroem
 Tr[quadrupol]     -3951.231503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101235 eV
 added-field ion interaction         28.330888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56453E-01    rms(broyden)= 0.56453E-01
  rms(prec ) = 0.71805E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.06669940
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.19921459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50343745
  PAW double counting   =     28861.26608396   -28927.85492468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.97045583
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34034547 eV

  energy without entropy =     -636.34034547  energy(sigma->0) =     -636.34034547


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




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


    POTLOK:  cpu time      2.8901: real time      2.9081
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    331.8810: real time    334.5510
 BZINTS: Fermi energy:   -4.006679;  320.000000 electrons
         Band energy:-0.384792E+04;  BLOECHL correction:   -0.000274
       DOS:  cpu time      0.0207: real time      0.0208
    CHARGE:  cpu time     15.2559: real time     15.3483
    MIXING:  cpu time      0.1000: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time    350.1616: real time    352.9431

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.4197881E+01  (-0.1324647E+00)
 number of electron     320.0000005 magnetization 
 augmentation part        9.2066165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406352      0.000000     -0.665486 electrons x Angstroem
 Tr[quadrupol]     -3952.497895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126434 eV
 added-field ion interaction         31.661216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23272E+01    rms(broyden)= 0.23272E+01
  rms(prec ) = 0.29203E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0189
  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       176.37182858
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424179.86950736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.63038165
  PAW double counting   =     28869.15123080   -28935.75022216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3847.91996695
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.53822664 eV

  energy without entropy =     -640.53822664  energy(sigma->0) =     -640.53822664


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




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


    POTLOK:  cpu time      2.8675: real time      2.8828
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    333.7015: real time    336.4015
 BZINTS: Fermi energy:   -4.183268;  320.000000 electrons
         Band energy:-0.384281E+04;  BLOECHL correction:   -0.004667
       DOS:  cpu time      0.0209: real time      0.0210
    CHARGE:  cpu time     15.1547: real time     15.2414
    MIXING:  cpu time      0.0943: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time    351.8529: real time    354.6556

 eigenvalue-minimisations  :  5084
 total energy-change (2. order) : 0.4199259E+01  (-0.8417137E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4410391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.250100      0.000000     -0.591548 electrons x Angstroem
 Tr[quadrupol]     -3951.061663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099900 eV
 added-field ion interaction         28.143525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33410E-01    rms(broyden)= 0.33231E-01
  rms(prec ) = 0.43505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  0.8009  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.88067142
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.19695724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53753562
  PAW double counting   =     28863.46402533   -28930.05823096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.81404017
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33896720 eV

  energy without entropy =     -636.33896720  energy(sigma->0) =     -636.33896720


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




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


    POTLOK:  cpu time      2.8424: real time      2.8586
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time    288.2192: real time    290.5465
 BZINTS: Fermi energy:   -4.170263;  320.000000 electrons
         Band energy:-0.384256E+04;  BLOECHL correction:   -0.007526
       DOS:  cpu time      0.0218: real time      0.0219
    CHARGE:  cpu time     15.3062: real time     15.3965
    MIXING:  cpu time      0.0959: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time    306.4998: real time    308.9342

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.7702519E-02  (-0.7511922E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4200304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258974      0.000000     -0.595747 electrons x Angstroem
 Tr[quadrupol]     -3951.186741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101323 eV
 added-field ion interaction         28.343295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11846E+00    rms(broyden)= 0.11846E+00
  rms(prec ) = 0.13945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3779
  0.5563  0.5563  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.07901762
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.65646005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53882157
  PAW double counting   =     28864.18644064   -28930.78187969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.56063862
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34666972 eV

  energy without entropy =     -636.34666972  energy(sigma->0) =     -636.34666972


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




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


    POTLOK:  cpu time      2.8475: real time      2.8635
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    297.7312: real time    300.1879
 BZINTS: Fermi energy:   -4.170242;  320.000000 electrons
         Band energy:-0.384259E+04;  BLOECHL correction:   -0.007833
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time     15.1639: real time     15.2583
    MIXING:  cpu time      0.0980: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time    315.8772: real time    318.4452

 eigenvalue-minimisations  :  4348
 total energy-change (2. order) :-0.8942305E-03  (-0.6525583E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4195830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259726      0.000000     -0.596103 electrons x Angstroem
 Tr[quadrupol]     -3951.204007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101444 eV
 added-field ion interaction         28.360222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11921E+00    rms(broyden)= 0.11921E+00
  rms(prec ) = 0.14039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2975
  0.5736  0.5736  0.0211  0.0215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.09582386
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.64123126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53792261
  PAW double counting   =     28864.12199450   -28930.71728189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.59282057
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34756395 eV

  energy without entropy =     -636.34756395  energy(sigma->0) =     -636.34756395


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




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


    POTLOK:  cpu time      2.8464: real time      2.8622
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time    330.9118: real time    333.5957
 BZINTS: Fermi energy:   -4.189432;  320.000000 electrons
         Band energy:-0.384261E+04;  BLOECHL correction:   -0.003851
       DOS:  cpu time      0.0201: real time      0.0201
    CHARGE:  cpu time     15.1941: real time     15.3007
    MIXING:  cpu time      0.1045: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time    349.0910: real time    351.8982

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.7025847E-02  (-0.5997510E-03)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4435203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247036      0.000000     -0.590098 electrons x Angstroem
 Tr[quadrupol]     -3950.945167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099411 eV
 added-field ion interaction         28.074551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48335E-01    rms(broyden)= 0.48332E-01
  rms(prec ) = 0.62752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  1.1579  0.8621  0.0211  0.0782  0.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.81218614
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.33523724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53485582
  PAW double counting   =     28864.01741824   -28930.61237742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.60541246
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34053810 eV

  energy without entropy =     -636.34053810  energy(sigma->0) =     -636.34053810


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




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


    POTLOK:  cpu time      2.8520: real time      2.8711
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    317.3053: real time    319.8169
 BZINTS: Fermi energy:   -4.176042;  320.000000 electrons
         Band energy:-0.384223E+04;  BLOECHL correction:   -0.006440
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time     15.1684: real time     15.2555
    MIXING:  cpu time      0.1031: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time    335.4648: real time    338.0838

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.1480455E-02  (-0.3115806E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4297267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254834      0.000000     -0.593788 electrons x Angstroem
 Tr[quadrupol]     -3951.141094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100658 eV
 added-field ion interaction         28.250098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47240E-01    rms(broyden)= 0.47239E-01
  rms(prec ) = 0.52359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4290
  1.2907  0.7355  0.3711  0.0211  0.0779  0.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98648626
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.88905060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53881760
  PAW double counting   =     28864.20732938   -28930.80236133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.23126868
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34201856 eV

  energy without entropy =     -636.34201856  energy(sigma->0) =     -636.34201856


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




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


    POTLOK:  cpu time      2.8418: real time      2.8570
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    306.3984: real time    308.8577
 BZINTS: Fermi energy:   -4.176209;  320.000000 electrons
         Band energy:-0.384221E+04;  BLOECHL correction:   -0.006479
       DOS:  cpu time      0.0233: real time      0.0234
    CHARGE:  cpu time     15.3048: real time     15.4009
    MIXING:  cpu time      0.1060: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time    324.6883: real time    327.2595

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.1115273E-04  (-0.1001305E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4297102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254567      0.000000     -0.593662 electrons x Angstroem
 Tr[quadrupol]     -3951.140221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100615 eV
 added-field ion interaction         28.244084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47824E-01    rms(broyden)= 0.47824E-01
  rms(prec ) = 0.53102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5909
  1.1472  1.1472  0.8330  0.8330  0.0211  0.0776  0.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98051461
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.89995298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.53633144
  PAW double counting   =     28864.05351644   -28930.64799951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.21244621
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34200740 eV

  energy without entropy =     -636.34200740  energy(sigma->0) =     -636.34200740


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




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


    POTLOK:  cpu time      2.8344: real time      2.8581
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    307.3590: real time    309.8811
 BZINTS: Fermi energy:   -4.183998;  320.000000 electrons
         Band energy:-0.384213E+04;  BLOECHL correction:   -0.004602
       DOS:  cpu time      0.0200: real time      0.0201
    CHARGE:  cpu time     15.1209: real time     15.2212
    MIXING:  cpu time      0.1099: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    325.4580: real time    328.1047

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2508677E-02  (-0.2125813E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4394587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.249283      0.000000     -0.591161 electrons x Angstroem
 Tr[quadrupol]     -3951.030091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099770 eV
 added-field ion interaction         28.125132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28408E-01    rms(broyden)= 0.28407E-01
  rms(prec ) = 0.36300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  2.1259  0.7104  0.7104  0.6585  0.6585  0.0211  0.0776  0.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.86240828
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.85943038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52955481
  PAW double counting   =     28863.72873145   -28930.32238846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.12640323
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33949873 eV

  energy without entropy =     -636.33949873  energy(sigma->0) =     -636.33949873


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




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


    POTLOK:  cpu time      2.9169: real time      2.9467
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    267.2777: real time    269.4713
 BZINTS: Fermi energy:   -4.179433;  320.000000 electrons
         Band energy:-0.384197E+04;  BLOECHL correction:   -0.005309
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time     15.2697: real time     15.3606
    MIXING:  cpu time      0.1129: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time    285.6137: real time    287.9287

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.4408598E-03  (-0.3477511E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4323402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251855      0.000000     -0.592378 electrons x Angstroem
 Tr[quadrupol]     -3951.086484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100181 eV
 added-field ion interaction         28.183033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30964E-01    rms(broyden)= 0.30964E-01
  rms(prec ) = 0.33262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  1.6086  1.6086  0.6244  0.6244  0.5138  0.5138  0.0211  0.0776  0.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.91989810
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.07323523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52951130
  PAW double counting   =     28863.61261455   -28930.20609374
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.97066338
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33993959 eV

  energy without entropy =     -636.33993959  energy(sigma->0) =     -636.33993959


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




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


    POTLOK:  cpu time      2.8353: real time      2.8514
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    274.2568: real time    276.4488
 BZINTS: Fermi energy:   -4.181516;  320.000000 electrons
         Band energy:-0.384194E+04;  BLOECHL correction:   -0.004960
       DOS:  cpu time      0.0223: real time      0.0223
    CHARGE:  cpu time     15.1232: real time     15.2089
    MIXING:  cpu time      0.1214: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    292.3728: real time    294.6676

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.4392723E-03  (-0.2552010E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4371637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.250194      0.000000     -0.591593 electrons x Angstroem
 Tr[quadrupol]     -3951.046320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099915 eV
 added-field ion interaction         28.145646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22003E-01    rms(broyden)= 0.22002E-01
  rms(prec ) = 0.24932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  1.7496  1.7496  0.7144  0.7144  0.6343  0.6343  0.0211  0.0776  0.0776  0.1973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.88277722
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.06521540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52794903
  PAW double counting   =     28863.41498670   -28930.00821316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.93981351
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33950031 eV

  energy without entropy =     -636.33950031  energy(sigma->0) =     -636.33950031


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




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


    POTLOK:  cpu time      2.8323: real time      2.8479
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    268.1934: real time    270.3241
 BZINTS: Fermi energy:   -4.179649;  320.000000 electrons
         Band energy:-0.384182E+04;  BLOECHL correction:   -0.005235
       DOS:  cpu time      0.0226: real time      0.0227
    CHARGE:  cpu time     15.2479: real time     15.3417
    MIXING:  cpu time      0.1205: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    286.4307: real time    288.6718

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.2004008E-03  (-0.2048286E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4349213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251027      0.000000     -0.591987 electrons x Angstroem
 Tr[quadrupol]     -3951.055227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100048 eV
 added-field ion interaction         28.164399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24720E-01    rms(broyden)= 0.24720E-01
  rms(prec ) = 0.25094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7060
  1.9154  1.9154  0.7775  0.7775  0.7414  0.7414  0.0211  0.0776  0.0776  0.3997
  0.3218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.90139737
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.20714496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52763423
  PAW double counting   =     28863.23820102   -28929.83123449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.81658270
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33970071 eV

  energy without entropy =     -636.33970071  energy(sigma->0) =     -636.33970071


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




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


    POTLOK:  cpu time      2.8289: real time      2.8448
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    279.8896: real time    282.0915
 BZINTS: Fermi energy:   -4.177884;  320.000000 electrons
         Band energy:-0.384174E+04;  BLOECHL correction:   -0.006164
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time     15.1652: real time     15.2515
    MIXING:  cpu time      0.1264: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time    298.0462: real time    300.3511

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1391466E-02  (-0.1096948E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4306105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251875      0.000000     -0.592388 electrons x Angstroem
 Tr[quadrupol]     -3951.059580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100184 eV
 added-field ion interaction         28.183478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37925E-01    rms(broyden)= 0.37925E-01
  rms(prec ) = 0.42526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  2.0483  2.0483  0.7724  0.7724  0.7100  0.7100  0.0211  0.0776  0.0776  0.3438
  0.3438  0.3251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.92034003
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.30196755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52745351
  PAW double counting   =     28863.14511542   -28929.73806159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.74200081
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34109218 eV

  energy without entropy =     -636.34109218  energy(sigma->0) =     -636.34109218


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




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


    POTLOK:  cpu time      2.8242: real time      2.8410
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    242.1963: real time    244.1553
 BZINTS: Fermi energy:   -4.178369;  320.000000 electrons
         Band energy:-0.384170E+04;  BLOECHL correction:   -0.006136
       DOS:  cpu time      0.0222: real time      0.0224
    CHARGE:  cpu time     15.2459: real time     15.3511
    MIXING:  cpu time      0.1300: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time    260.4324: real time    262.5145

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1079626E-03  (-0.6011033E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4307429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251527      0.000000     -0.592223 electrons x Angstroem
 Tr[quadrupol]     -3951.042876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100128 eV
 added-field ion interaction         28.175637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36961E-01    rms(broyden)= 0.36961E-01
  rms(prec ) = 0.41441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  2.2679  2.2679  0.8380  0.8380  0.6999  0.5773  0.5773  0.5744  0.5744  0.0211
  0.0776  0.0776  0.3095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.91255485
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.33497030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52688037
  PAW double counting   =     28863.04960321   -28929.64244236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.70063880
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34098422 eV

  energy without entropy =     -636.34098422  energy(sigma->0) =     -636.34098422


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




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


    POTLOK:  cpu time      2.8190: real time      2.8349
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    250.5657: real time    252.5906
 BZINTS: Fermi energy:   -4.180610;  320.000000 electrons
         Band energy:-0.384156E+04;  BLOECHL correction:   -0.005146
       DOS:  cpu time      0.0215: real time      0.0216
    CHARGE:  cpu time     15.1094: real time     15.2009
    MIXING:  cpu time      0.1356: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time    268.6650: real time    270.7981

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.1506043E-02  (-0.2531244E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4325153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.249788      0.000000     -0.591400 electrons x Angstroem
 Tr[quadrupol]     -3950.967646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099850 eV
 added-field ion interaction         28.136495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26496E-01    rms(broyden)= 0.26495E-01
  rms(prec ) = 0.28649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.2207  2.2207  1.4511  0.5971  0.5971  0.0211  0.0776  0.0776  0.6420  0.6420
  0.6185  0.5289  0.5289  0.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.87369063
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.43440898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52476117
  PAW double counting   =     28862.82842348   -28929.42098277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.55899051
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33947818 eV

  energy without entropy =     -636.33947818  energy(sigma->0) =     -636.33947818


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




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


    POTLOK:  cpu time      2.8191: real time      2.8349
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    273.5335: real time    275.7290
 BZINTS: Fermi energy:   -4.180667;  320.000000 electrons
         Band energy:-0.384149E+04;  BLOECHL correction:   -0.005122
       DOS:  cpu time      0.0215: real time      0.0215
    CHARGE:  cpu time     15.2020: real time     15.3128
    MIXING:  cpu time      0.1464: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time    291.7363: real time    294.0598

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.4470505E-04  (-0.1352193E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4324056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.249465      0.000000     -0.591248 electrons x Angstroem
 Tr[quadrupol]     -3950.935121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099799 eV
 added-field ion interaction         28.129227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26275E-01    rms(broyden)= 0.26275E-01
  rms(prec ) = 0.28663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.2888  2.2888  1.5563  0.6431  0.6431  0.6703  0.6703  0.6433  0.6433  0.0211
  0.0776  0.0776  0.4351  0.4351  0.3064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.86647437
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.49721149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52387201
  PAW double counting   =     28862.71189009   -28929.30425713
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.48823013
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33943347 eV

  energy without entropy =     -636.33943347  energy(sigma->0) =     -636.33943347


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




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


    POTLOK:  cpu time      2.8319: real time      2.8513
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    255.5753: real time    257.6241
 BZINTS: Fermi energy:   -4.180005;  320.000000 electrons
         Band energy:-0.384146E+04;  BLOECHL correction:   -0.006002
       DOS:  cpu time      0.0218: real time      0.0219
    CHARGE:  cpu time     15.1246: real time     15.2319
    MIXING:  cpu time      0.1458: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time    273.7133: real time    275.8898

 eigenvalue-minimisations  :  3532
 total energy-change (2. order) :-0.1108326E-02  (-0.1049945E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4310009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.249743      0.000000     -0.591379 electrons x Angstroem
 Tr[quadrupol]     -3950.891959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099843 eV
 added-field ion interaction         28.135475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32518E-01    rms(broyden)= 0.32518E-01
  rms(prec ) = 0.36926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.6041  2.6041  1.3870  0.7255  0.7255  0.7178  0.7178  0.5866  0.5866  0.0211
  0.0776  0.0776  0.6704  0.4998  0.4998  0.3116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.87267869
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.53403766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52348360
  PAW double counting   =     28862.66150588   -28929.25372286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.45847826
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34054180 eV

  energy without entropy =     -636.34054180  energy(sigma->0) =     -636.34054180


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




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


    POTLOK:  cpu time      2.8108: real time      2.8272
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    261.5733: real time    263.6643
 BZINTS: Fermi energy:   -4.181937;  320.000000 electrons
         Band energy:-0.384138E+04;  BLOECHL correction:   -0.005909
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time     15.1736: real time     15.2796
    MIXING:  cpu time      0.1530: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time    279.7469: real time    281.9615

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.3940043E-03  (-0.3940204E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4313385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.248341      0.000000     -0.590716 electrons x Angstroem
 Tr[quadrupol]     -3950.765841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099619 eV
 added-field ion interaction         28.103919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28990E-01    rms(broyden)= 0.28990E-01
  rms(prec ) = 0.33113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8575
  2.6902  2.6902  1.4920  1.1618  1.1618  0.6054  0.6054  0.6773  0.6773  0.6884
  0.6884  0.0776  0.0776  0.0211  0.4761  0.4761  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.84134576
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.58309913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.52056271
  PAW double counting   =     28862.44148820   -28929.03324219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.37523195
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34014779 eV

  energy without entropy =     -636.34014779  energy(sigma->0) =     -636.34014779


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




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


    POTLOK:  cpu time      2.8054: real time      2.8239
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    275.0831: real time    277.3327
 BZINTS: Fermi energy:   -4.183638;  320.000000 electrons
         Band energy:-0.384140E+04;  BLOECHL correction:   -0.005060
       DOS:  cpu time      0.0230: real time      0.0230
    CHARGE:  cpu time     15.1294: real time     15.2292
    MIXING:  cpu time      0.1591: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time    293.2138: real time    295.5826

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.1068594E-02  (-0.3261956E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4324012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247462      0.000000     -0.590300 electrons x Angstroem
 Tr[quadrupol]     -3950.658229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099479 eV
 added-field ion interaction         28.084131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23058E-01    rms(broyden)= 0.23058E-01
  rms(prec ) = 0.25833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8963
  2.9201  2.9201  1.6410  1.3831  1.3831  0.0211  0.0776  0.0776  0.6006  0.6006
  0.6595  0.6595  0.6680  0.6680  0.5942  0.4746  0.4746  0.3108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.82169841
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.53547439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51857430
  PAW double counting   =     28862.34960460   -28928.94101943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.40049150
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33907920 eV

  energy without entropy =     -636.33907920  energy(sigma->0) =     -636.33907920


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




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


    POTLOK:  cpu time      2.8160: real time      2.8306
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    254.8793: real time    256.9019
 BZINTS: Fermi energy:   -4.183959;  320.000000 electrons
         Band energy:-0.384151E+04;  BLOECHL correction:   -0.005921
       DOS:  cpu time      0.0223: real time      0.0224
    CHARGE:  cpu time     15.2301: real time     15.3170
    MIXING:  cpu time      0.1679: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time    273.1295: real time    275.2551

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.9858437E-03  (-0.1343913E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4312281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247700      0.000000     -0.590412 electrons x Angstroem
 Tr[quadrupol]     -3950.577930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099517 eV
 added-field ion interaction         28.089499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28181E-01    rms(broyden)= 0.28181E-01
  rms(prec ) = 0.32731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8618
  2.9133  2.9133  1.6158  1.4513  1.4513  0.0211  0.0776  0.0776  0.6024  0.6024
  0.6564  0.6564  0.6574  0.6574  0.5415  0.4741  0.4741  0.3111  0.2198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.82702796
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.43369418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51736805
  PAW double counting   =     28862.32505248   -28928.91623300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.50761516
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34006504 eV

  energy without entropy =     -636.34006504  energy(sigma->0) =     -636.34006504


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




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


    POTLOK:  cpu time      2.8027: real time      2.8169
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    256.7002: real time    258.7317
 BZINTS: Fermi energy:   -4.185088;  320.000000 electrons
         Band energy:-0.384161E+04;  BLOECHL correction:   -0.005887
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time     15.1600: real time     15.2525
    MIXING:  cpu time      0.1773: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time    274.8771: real time    277.0171

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1622541E-03  (-0.1035372E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4314183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247455      0.000000     -0.590296 electrons x Angstroem
 Tr[quadrupol]     -3950.511921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099478 eV
 added-field ion interaction         28.083972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26572E-01    rms(broyden)= 0.26572E-01
  rms(prec ) = 0.30931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  2.9812  2.9812  1.9479  1.9479  1.6673  0.0211  0.0776  0.0776  0.7480  0.7480
  0.6846  0.6846  0.5914  0.5914  0.6728  0.6728  0.6271  0.4748  0.4748  0.3107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.82154023
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.32451827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51608615
  PAW double counting   =     28862.28341045   -28928.87438205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.61006810
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33990279 eV

  energy without entropy =     -636.33990279  energy(sigma->0) =     -636.33990279


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




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


    POTLOK:  cpu time      2.8111: real time      2.8263
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    248.8899: real time    250.9664
 BZINTS: Fermi energy:   -4.187590;  320.000000 electrons
         Band energy:-0.384192E+04;  BLOECHL correction:   -0.004994
       DOS:  cpu time      0.0223: real time      0.0224
    CHARGE:  cpu time     15.2228: real time     15.3096
    MIXING:  cpu time      0.1822: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time    267.1422: real time    269.3217

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1017234E-02  (-0.3404769E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4352027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247298      0.000000     -0.590222 electrons x Angstroem
 Tr[quadrupol]     -3950.357124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099453 eV
 added-field ion interaction         28.080451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16677E-01    rms(broyden)= 0.16677E-01
  rms(prec ) = 0.17109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0396
  3.8985  3.8985  2.1528  2.1528  1.5193  0.8937  0.8937  0.0211  0.0776  0.0776
  0.5959  0.5959  0.6656  0.6656  0.6742  0.6742  0.6660  0.4735  0.4735  0.3107
  0.4505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.81804439
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424178.00688497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51338883
  PAW double counting   =     28862.25025375   -28928.84083646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3841.92087990
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33888555 eV

  energy without entropy =     -636.33888555  energy(sigma->0) =     -636.33888555


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




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


    POTLOK:  cpu time      2.7989: real time      2.8139
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    262.4196: real time    264.5418
 BZINTS: Fermi energy:   -4.187820;  320.000000 electrons
         Band energy:-0.384202E+04;  BLOECHL correction:   -0.005835
       DOS:  cpu time      0.0223: real time      0.0223
    CHARGE:  cpu time     15.1857: real time     15.2729
    MIXING:  cpu time      0.1893: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time    280.6296: real time    282.8551

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.8909845E-03  (-0.1656397E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4314829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.247786      0.000000     -0.590453 electrons x Angstroem
 Tr[quadrupol]     -3950.319714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099531 eV
 added-field ion interaction         28.091430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24352E-01    rms(broyden)= 0.24352E-01
  rms(prec ) = 0.28888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9991
  3.9458  3.9458  2.1587  2.1587  1.5138  0.9002  0.9002  0.5958  0.5958  0.6661
  0.6661  0.0211  0.0776  0.0776  0.6736  0.6736  0.6643  0.4736  0.4736  0.3107
  0.4552  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.82894585
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.91638950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51235395
  PAW double counting   =     28862.21905136   -28928.80947300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.02229400
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33977654 eV

  energy without entropy =     -636.33977654  energy(sigma->0) =     -636.33977654


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




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


    POTLOK:  cpu time      2.8000: real time      2.8153
    SETDIJ:  cpu time      0.0140: real time      0.0142
     EDDAV:  cpu time    244.4839: real time    246.4533
 BZINTS: Fermi energy:   -4.189416;  320.000000 electrons
         Band energy:-0.384228E+04;  BLOECHL correction:   -0.005001
       DOS:  cpu time      0.0224: real time      0.0225
    CHARGE:  cpu time     15.1692: real time     15.2663
    MIXING:  cpu time      0.1971: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time    262.6866: real time    264.7698

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) : 0.8883314E-03  (-0.1511691E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4348745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.248123      0.000000     -0.590612 electrons x Angstroem
 Tr[quadrupol]     -3950.222689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099584 eV
 added-field ion interaction         28.099009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16570E-01    rms(broyden)= 0.16569E-01
  rms(prec ) = 0.17006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9934
  4.0159  4.0159  2.1842  2.1842  1.5281  0.8972  0.8972  0.6731  0.6731  0.5946
  0.5946  0.6735  0.6735  0.6682  0.0211  0.0776  0.0776  0.4724  0.4724  0.3107
  0.4039  0.3698  0.3698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.83647125
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.66362408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51049617
  PAW double counting   =     28862.18053914   -28928.77070049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.28009901
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33888821 eV

  energy without entropy =     -636.33888821  energy(sigma->0) =     -636.33888821


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




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


    POTLOK:  cpu time      2.7928: real time      2.8077
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    249.6373: real time    251.6124
 BZINTS: Fermi energy:   -4.189893;  320.000000 electrons
         Band energy:-0.384240E+04;  BLOECHL correction:   -0.005781
       DOS:  cpu time      0.0219: real time      0.0220
    CHARGE:  cpu time     15.2069: real time     15.2943
    MIXING:  cpu time      0.2053: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time    267.8781: real time    269.9566

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.8195100E-03  (-0.9060631E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4315550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.248618      0.000000     -0.590847 electrons x Angstroem
 Tr[quadrupol]     -3950.199778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099663 eV
 added-field ion interaction         28.110168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22726E-01    rms(broyden)= 0.22726E-01
  rms(prec ) = 0.27351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0757
  4.4531  4.4531  2.3065  2.3065  1.4949  1.1817  1.1817  0.8263  0.8263  0.0211
  0.0776  0.0776  0.5973  0.5973  0.6559  0.6559  0.6749  0.6749  0.4751  0.4751
  0.6433  0.5805  0.3106  0.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.84755047
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.55548700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50978173
  PAW double counting   =     28862.16084212   -28928.75093319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.39949065
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33970772 eV

  energy without entropy =     -636.33970772  energy(sigma->0) =     -636.33970772


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




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


    POTLOK:  cpu time      2.7946: real time      2.8086
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    238.2317: real time    240.1289
 BZINTS: Fermi energy:   -4.190907;  320.000000 electrons
         Band energy:-0.384263E+04;  BLOECHL correction:   -0.005757
       DOS:  cpu time      0.0214: real time      0.0215
    CHARGE:  cpu time     15.2035: real time     15.2938
    MIXING:  cpu time      0.2191: real time      0.2204
    --------------------------------------------
      LOOP:  cpu time    256.4842: real time    258.4871

 eigenvalue-minimisations  :  3220
 total energy-change (2. order) : 0.1942148E-04  (-0.8143615E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4315688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.249348      0.000000     -0.591192 electrons x Angstroem
 Tr[quadrupol]     -3950.150162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099780 eV
 added-field ion interaction         28.126589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21948E-01    rms(broyden)= 0.21948E-01
  rms(prec ) = 0.26641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0391
  4.3372  4.3372  2.2781  2.2781  1.4899  0.8560  1.0209  1.0209  0.0211  0.0776
  0.0776  0.7806  0.7806  0.5977  0.5977  0.6494  0.6494  0.6726  0.6726  0.6243
  0.6243  0.4752  0.4752  0.3106  0.2735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.86385529
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424177.34063867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50844323
  PAW double counting   =     28862.12659366   -28928.71651375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.62945688
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33968829 eV

  energy without entropy =     -636.33968829  energy(sigma->0) =     -636.33968829


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      2.7841: real time      2.8015
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    247.4148: real time    249.3560
 BZINTS: Fermi energy:   -4.193279;  320.000000 electrons
         Band energy:-0.384313E+04;  BLOECHL correction:   -0.004863
       DOS:  cpu time      0.0236: real time      0.0237
    CHARGE:  cpu time     15.1679: real time     15.2568
    MIXING:  cpu time      0.2222: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    265.6264: real time    267.6757

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.9815937E-03  (-0.3038981E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4355354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.250937      0.000000     -0.591944 electrons x Angstroem
 Tr[quadrupol]     -3950.077010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100034 eV
 added-field ion interaction         28.162373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13006E-01    rms(broyden)= 0.13005E-01
  rms(prec ) = 0.13630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1765
  5.5485  5.5485  2.4809  2.4809  1.5538  1.5538  1.4955  0.8853  0.8853  0.0211
  0.0776  0.0776  0.5972  0.5972  0.6638  0.6638  0.6536  0.6536  0.6558  0.6558
  0.6492  0.6492  0.4757  0.4757  0.3106  0.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.89938502
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.87506456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50563151
  PAW double counting   =     28862.04218182   -28928.63174282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.12712649
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33870670 eV

  energy without entropy =     -636.33870670  energy(sigma->0) =     -636.33870670


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      2.7660: real time      2.7820
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    253.9219: real time    255.9690
 BZINTS: Fermi energy:   -4.194123;  320.000000 electrons
         Band energy:-0.384342E+04;  BLOECHL correction:   -0.004796
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time     15.1535: real time     15.2439
    MIXING:  cpu time      0.2339: real time      0.2352
    --------------------------------------------
      LOOP:  cpu time    272.1113: real time    274.2661

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.6528966E-04  (-0.1638757E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4329506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.252458      0.000000     -0.592664 electrons x Angstroem
 Tr[quadrupol]     -3950.091332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100277 eV
 added-field ion interaction         28.196615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12659E-01    rms(broyden)= 0.12659E-01
  rms(prec ) = 0.15560E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3666
  7.6089  7.6089  2.9496  2.9496  1.7078  1.7078  1.7128  0.9618  0.9618  0.0211
  0.0776  0.0776  0.5971  0.5971  0.6580  0.6580  0.7301  0.7301  0.4756  0.4756
  0.6265  0.6265  0.6178  0.6178  0.5529  0.3106  0.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.93338374
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.61107136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50468118
  PAW double counting   =     28862.00520247   -28928.59469775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.42416849
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33864141 eV

  energy without entropy =     -636.33864141  energy(sigma->0) =     -636.33864141


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      2.7638: real time      2.7787
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    241.4325: real time    243.4981
 BZINTS: Fermi energy:   -4.194328;  320.000000 electrons
         Band energy:-0.384368E+04;  BLOECHL correction:   -0.005623
       DOS:  cpu time      0.0214: real time      0.0214
    CHARGE:  cpu time     15.1820: real time     15.2673
    MIXING:  cpu time      0.2409: real time      0.2426
    --------------------------------------------
      LOOP:  cpu time    259.6547: real time    261.8221

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.9773829E-03  (-0.6171669E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4317865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254120      0.000000     -0.593450 electrons x Angstroem
 Tr[quadrupol]     -3950.105058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100544 eV
 added-field ion interaction         28.234032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18755E-01    rms(broyden)= 0.18755E-01
  rms(prec ) = 0.23475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2675
  6.8686  6.8686  2.8927  2.8927  1.6632  1.6632  1.7083  0.9565  0.9565  0.2631
  0.0211  0.0776  0.0776  0.5971  0.5971  0.6590  0.6590  0.7302  0.7302  0.4757
  0.4757  0.6446  0.6446  0.5951  0.5951  0.5858  0.3106  0.2801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.97053469
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.39407664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50357819
  PAW double counting   =     28861.96091211   -28928.55029222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.67830372
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33961879 eV

  energy without entropy =     -636.33961879  energy(sigma->0) =     -636.33961879


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      2.7676: real time      2.7831
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    249.1609: real time    251.1406
 BZINTS: Fermi energy:   -4.194766;  320.000000 electrons
         Band energy:-0.384378E+04;  BLOECHL correction:   -0.004786
       DOS:  cpu time      0.0219: real time      0.0220
    CHARGE:  cpu time     15.1574: real time     15.2619
    MIXING:  cpu time      0.2536: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time    267.3753: real time    269.4767

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.8530857E-03  (-0.2289790E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4325976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254597      0.000000     -0.593676 electrons x Angstroem
 Tr[quadrupol]     -3950.109172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100620 eV
 added-field ion interaction         28.244758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14773E-01    rms(broyden)= 0.14773E-01
  rms(prec ) = 0.18409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2295
  6.3318  6.3318  2.8242  2.8242  1.4912  1.7105  1.5846  1.5846  0.9584  0.9584
  0.0211  0.0776  0.0776  0.5971  0.5971  0.6578  0.6578  0.7355  0.7355  0.6614
  0.6614  0.6335  0.4758  0.4758  0.5569  0.5569  0.3106  0.2912  0.2763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98118452
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.30449827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50309279
  PAW double counting   =     28861.94250370   -28928.53184854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.77722872
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33876571 eV

  energy without entropy =     -636.33876571  energy(sigma->0) =     -636.33876571


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      2.7631: real time      2.7809
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    231.6719: real time    233.5584
 BZINTS: Fermi energy:   -4.194778;  320.000000 electrons
         Band energy:-0.384380E+04;  BLOECHL correction:   -0.004787
       DOS:  cpu time      0.0226: real time      0.0227
    CHARGE:  cpu time     15.1749: real time     15.2629
    MIXING:  cpu time      0.2645: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    249.9108: real time    251.9047

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1137393E-04  (-0.3039766E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4325660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254782      0.000000     -0.593764 electrons x Angstroem
 Tr[quadrupol]     -3950.115314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100650 eV
 added-field ion interaction         28.248930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14996E-01    rms(broyden)= 0.14996E-01
  rms(prec ) = 0.18691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2471
  6.9329  6.9329  2.8360  2.8360  1.7065  1.5860  1.5860  0.9675  0.9675  0.9447
  0.9447  0.0211  0.0776  0.0776  0.5971  0.5971  0.6575  0.6575  0.7307  0.7307
  0.6702  0.6702  0.6486  0.4758  0.4758  0.5418  0.5418  0.3106  0.4117  0.2796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98532662
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.28672937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50300143
  PAW double counting   =     28861.94163774   -28928.53097581
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.79906650
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33877708 eV

  energy without entropy =     -636.33877708  energy(sigma->0) =     -636.33877708


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      2.7642: real time      2.7791
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    212.0909: real time    213.7740
 BZINTS: Fermi energy:   -4.194817;  320.000000 electrons
         Band energy:-0.384382E+04;  BLOECHL correction:   -0.004786
       DOS:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time    214.8909: real time    216.5889

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5399197E-06  (-0.1342567E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4325660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254928      0.000000     -0.593832 electrons x Angstroem
 Tr[quadrupol]     -3950.120749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100673 eV
 added-field ion interaction         28.252204 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98857667
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.27096954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50292464
  PAW double counting   =     28861.94087929   -28928.53021329
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.81800420
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.33877762 eV

  energy without entropy =     -636.33877762  energy(sigma->0) =     -636.33877762


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.9250       2 -62.5495       3 -61.7913       4 -57.5111       5 -60.3576
       6 -57.9883       7 -58.6996       8 -58.4619       9 -59.1737      10 -57.7502
      11 -62.0213      12 -58.9368      13 -59.6476      14 -60.8313      15 -61.5396
      16 -59.4109      17 -60.1212      18 -59.8844      19 -60.5942      20 -61.3041
      21 -57.0428      22 -58.2248      23 -56.0437      24 -55.9354      25 -62.9941
      26 -57.2798      27 -56.5852      28 -61.0696      29 -56.3841      30 -56.7811
      31 -62.2334      32 -55.7911      33 -40.1262      34 -39.5414      35 -42.7260
      36 -43.4365      37 -47.1165      38 -39.6489      39 -43.1997      40 -43.9104
      41 -45.3263      42 -44.6203      43 -47.0506      44 -46.0063      45 -42.9631
      46 -46.3072      47 -41.0688      48 -45.5842      49 -40.3720      50 -40.8280
      51 -41.5394      52 -44.1475      53 -43.6736      54 -41.3020      55 -42.0143
      56 -40.5800      57 -44.8594      58 -39.8051      59 -41.7775      60 -42.4887
      61 -45.8305      62 -45.0954      63 -42.2513      64 -44.3840      65 -75.3805
      66 -75.1265      67 -75.6077      68 -75.8146      69 -76.1698      70 -74.8910
      71 -74.6571      72 -72.7602      73 -74.1814      74 -69.4581      75 -69.5188
      76 -69.6320      77 -69.9680      78 -70.1701      79 -70.3695      80 -70.6290
      81 -70.8664      82 -71.0980      83 -71.3371      84 -71.5751      85 -71.8115
      86 -72.0488      87 -72.2861      88 -72.5232      89 -76.4111      90 -72.9975
      91 -73.2344      92 -73.4713      93 -73.7084      94 -73.9448      95 -74.4185
      96 -76.4825
 
 
 
 E-fermi :  -4.1948     XC(G=0):  -3.3417     alpha+bet : -2.0949

 Fermi energy:        -4.1948165801

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6302      2.00000
      2     -25.5579      2.00000
      3     -25.3223      2.00000
      4     -24.9630      2.00000
      5     -24.7500      2.00000
      6     -24.5236      2.00000
      7     -24.2711      2.00000
      8     -24.0348      2.00000
      9     -23.8008      2.00000
     10     -23.5625      2.00000
     11     -23.3253      2.00000
     12     -23.0888      2.00000
     13     -22.8523      2.00000
     14     -22.6154      2.00000
     15     -22.3786      2.00000
     16     -22.1416      2.00000
     17     -21.9044      2.00000
     18     -21.6674      2.00000
     19     -21.4303      2.00000
     20     -21.1928      2.00000
     21     -20.9556      2.00000
     22     -20.7192      2.00000
     23     -20.4811      2.00000
     24     -20.2422      2.00000
     25     -20.0110      2.00000
     26     -19.7730      2.00000
     27     -19.5128      2.00000
     28     -19.3151      2.00000
     29     -19.1111      2.00000
     30     -18.7405      2.00000
     31     -18.6505      2.00000
     32     -18.5095      2.00000
     33     -17.3717      2.00000
     34     -17.2909      2.00000
     35     -16.8381      2.00000
     36     -16.5543      2.00000
     37     -16.3429      2.00000
     38     -16.0969      2.00000
     39     -15.8497      2.00000
     40     -15.6154      2.00000
     41     -15.3777      2.00000
     42     -15.1397      2.00000
     43     -14.9031      2.00000
     44     -14.6663      2.00000
     45     -14.4295      2.00000
     46     -14.1927      2.00000
     47     -13.9558      2.00000
     48     -13.7189      2.00000
     49     -13.4820      2.00000
     50     -13.2450      2.00000
     51     -13.0078      2.00000
     52     -12.7705      2.00000
     53     -12.5333      2.00000
     54     -12.2964      2.00000
     55     -12.2752      2.00000
     56     -12.0920      2.00000
     57     -12.0589      2.00000
     58     -11.8267      2.00000
     59     -11.8211      2.00000
     60     -11.8018      2.00000
     61     -11.5971      2.00000
     62     -11.5860      2.00000
     63     -11.5346      2.00000
     64     -11.4554      2.00000
     65     -11.4234      2.00000
     66     -11.3493      2.00000
     67     -11.3038      2.00000
     68     -11.2273      2.00000
     69     -11.2089      2.00000
     70     -11.1014      2.00000
     71     -10.9850      2.00000
     72     -10.9797      2.00000
     73     -10.8863      2.00000
     74     -10.8803      2.00000
     75     -10.7437      2.00000
     76     -10.7099      2.00000
     77     -10.6448      2.00000
     78     -10.6431      2.00000
     79     -10.4988      2.00000
     80     -10.4843      2.00000
     81     -10.4168      2.00000
     82     -10.3450      2.00000
     83     -10.2622      2.00000
     84     -10.2422      2.00000
     85     -10.1702      2.00000
     86     -10.1083      2.00000
     87     -10.0253      2.00000
     88      -9.9997      2.00000
     89      -9.9453      2.00000
     90      -9.9305      2.00000
     91      -9.7874      2.00000
     92      -9.7643      2.00000
     93      -9.6958      2.00000
     94      -9.5506      2.00000
     95      -9.5275      2.00000
     96      -9.4584      2.00000
     97      -9.3139      2.00000
     98      -9.2899      2.00000
     99      -9.2209      2.00000
    100      -9.0769      2.00000
    101      -9.0532      2.00000
    102      -8.9843      2.00000
    103      -8.8400      2.00000
    104      -8.8165      2.00000
    105      -8.7476      2.00000
    106      -8.6031      2.00000
    107      -8.5797      2.00000
    108      -8.5106      2.00000
    109      -8.3662      2.00000
    110      -8.3428      2.00000
    111      -8.2737      2.00000
    112      -8.1291      2.00000
    113      -8.1058      2.00000
    114      -8.0367      2.00000
    115      -7.8920      2.00000
    116      -7.8688      2.00000
    117      -7.7996      2.00000
    118      -7.6549      2.00000
    119      -7.6317      2.00000
    120      -7.5625      2.00000
    121      -7.4177      2.00000
    122      -7.3946      2.00000
    123      -7.3254      2.00000
    124      -7.1803      2.00000
    125      -7.1573      2.00000
    126      -7.0881      2.00000
    127      -6.9434      2.00000
    128      -6.9203      2.00000
    129      -6.8508      2.00000
    130      -6.7068      2.00000
    131      -6.6832      2.00000
    132      -6.6134      2.00000
    133      -6.4666      2.00000
    134      -6.4451      2.00000
    135      -6.3763      2.00000
    136      -6.2306      2.00000
    137      -6.2087      2.00000
    138      -6.1347      2.00000
    139      -5.9929      2.00000
    140      -5.9740      2.00000
    141      -5.8970      2.00000
    142      -5.7423      2.00000
    143      -5.7304      2.00000
    144      -5.6528      2.00000
    145      -5.4930      2.00000
    146      -5.4913      2.00000
    147      -5.3833      2.00000
    148      -5.2681      2.00000
    149      -5.2601      2.00000
    150      -5.1397      2.00000
    151      -5.0107      2.00000
    152      -4.9451      2.00000
    153      -4.7869      2.00000
    154      -4.6720      2.00000
    155      -4.6364      2.00000
    156      -4.4706      2.00000
    157      -4.3486      2.00000
    158      -4.3276      2.00000
    159      -4.2326      2.00000
    160      -4.2159      2.00000
    161      -4.1791      0.11049
    162      -4.1629      0.00000
    163      -3.8801      0.00000
    164      -3.7105      0.00000
    165      -3.6025      0.00000
    166      -3.4518      0.00000
    167      -3.3674      0.00000
    168      -3.2385      0.00000
    169      -3.1339      0.00000
    170      -3.0724      0.00000
    171      -2.7928      0.00000
    172      -2.7715      0.00000
    173      -2.7165      0.00000
    174      -2.5335      0.00000
    175      -2.5258      0.00000
    176      -2.4710      0.00000
    177      -2.4593      0.00000
    178      -2.4590      0.00000
    179      -2.2689      0.00000
    180      -2.2220      0.00000
    181      -2.1736      0.00000
    182      -2.0137      0.00000
    183      -2.0124      0.00000
    184      -1.9048      0.00000
    185      -1.7676      0.00000
    186      -1.7477      0.00000
    187      -1.5925      0.00000
    188      -1.5732      0.00000
    189      -1.5245      0.00000
    190      -1.5052      0.00000
    191      -1.4109      0.00000
    192      -1.2903      0.00000
    193      -1.2841      0.00000
    194      -1.2611      0.00000
    195      -1.1088      0.00000
    196      -1.0459      0.00000
    197      -1.0250      0.00000
    198      -0.8085      0.00000
    199      -0.7961      0.00000
    200      -0.7795      0.00000
    201      -0.7099      0.00000
    202      -0.5713      0.00000
    203      -0.5579      0.00000
    204      -0.4620      0.00000
    205      -0.3344      0.00000
    206      -0.3206      0.00000
    207      -0.1523      0.00000
    208      -0.0974      0.00000
    209      -0.0850      0.00000
    210      -0.0451      0.00000
    211       0.0689      0.00000
    212       0.1396      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6291      2.00000
      2     -25.5592      2.00000
      3     -25.3221      2.00000
      4     -24.9630      2.00000
      5     -24.7500      2.00000
      6     -24.5236      2.00000
      7     -24.2711      2.00000
      8     -24.0349      2.00000
      9     -23.8008      2.00000
     10     -23.5625      2.00000
     11     -23.3253      2.00000
     12     -23.0888      2.00000
     13     -22.8523      2.00000
     14     -22.6154      2.00000
     15     -22.3785      2.00000
     16     -22.1416      2.00000
     17     -21.9044      2.00000
     18     -21.6674      2.00000
     19     -21.4303      2.00000
     20     -21.1928      2.00000
     21     -20.9556      2.00000
     22     -20.7192      2.00000
     23     -20.4811      2.00000
     24     -20.2422      2.00000
     25     -20.0110      2.00000
     26     -19.7729      2.00000
     27     -19.5128      2.00000
     28     -19.3152      2.00000
     29     -19.1110      2.00000
     30     -18.7403      2.00000
     31     -18.6511      2.00000
     32     -18.5090      2.00000
     33     -17.3714      2.00000
     34     -17.2906      2.00000
     35     -16.8387      2.00000
     36     -16.5544      2.00000
     37     -16.3429      2.00000
     38     -16.0971      2.00000
     39     -15.8498      2.00000
     40     -15.6154      2.00000
     41     -15.3778      2.00000
     42     -15.1398      2.00000
     43     -14.9031      2.00000
     44     -14.6664      2.00000
     45     -14.4295      2.00000
     46     -14.1927      2.00000
     47     -13.9558      2.00000
     48     -13.7190      2.00000
     49     -13.4820      2.00000
     50     -13.2450      2.00000
     51     -13.0079      2.00000
     52     -12.7705      2.00000
     53     -12.5334      2.00000
     54     -12.2965      2.00000
     55     -12.2721      2.00000
     56     -12.1113      2.00000
     57     -12.0590      2.00000
     58     -11.8211      2.00000
     59     -11.8143      2.00000
     60     -11.7801      2.00000
     61     -11.5974      2.00000
     62     -11.5860      2.00000
     63     -11.5251      2.00000
     64     -11.4942      2.00000
     65     -11.4285      2.00000
     66     -11.3495      2.00000
     67     -11.2772      2.00000
     68     -11.2365      2.00000
     69     -11.2065      2.00000
     70     -11.1015      2.00000
     71     -10.9864      2.00000
     72     -10.9779      2.00000
     73     -10.8834      2.00000
     74     -10.8802      2.00000
     75     -10.7452      2.00000
     76     -10.7162      2.00000
     77     -10.6454      2.00000
     78     -10.6433      2.00000
     79     -10.5013      2.00000
     80     -10.4811      2.00000
     81     -10.4144      2.00000
     82     -10.3458      2.00000
     83     -10.2640      2.00000
     84     -10.2414      2.00000
     85     -10.1680      2.00000
     86     -10.1066      2.00000
     87     -10.0269      2.00000
     88     -10.0004      2.00000
     89      -9.9457      2.00000
     90      -9.9289      2.00000
     91      -9.7892      2.00000
     92      -9.7638      2.00000
     93      -9.6940      2.00000
     94      -9.5524      2.00000
     95      -9.5271      2.00000
     96      -9.4565      2.00000
     97      -9.3156      2.00000
     98      -9.2898      2.00000
     99      -9.2191      2.00000
    100      -9.0787      2.00000
    101      -9.0530      2.00000
    102      -8.9825      2.00000
    103      -8.8418      2.00000
    104      -8.8163      2.00000
    105      -8.7457      2.00000
    106      -8.6049      2.00000
    107      -8.5795      2.00000
    108      -8.5088      2.00000
    109      -8.3679      2.00000
    110      -8.3426      2.00000
    111      -8.2719      2.00000
    112      -8.1308      2.00000
    113      -8.1056      2.00000
    114      -8.0349      2.00000
    115      -7.8937      2.00000
    116      -7.8686      2.00000
    117      -7.7978      2.00000
    118      -7.6566      2.00000
    119      -7.6315      2.00000
    120      -7.5607      2.00000
    121      -7.4195      2.00000
    122      -7.3943      2.00000
    123      -7.3236      2.00000
    124      -7.1821      2.00000
    125      -7.1571      2.00000
    126      -7.0863      2.00000
    127      -6.9451      2.00000
    128      -6.9201      2.00000
    129      -6.8489      2.00000
    130      -6.7083      2.00000
    131      -6.6829      2.00000
    132      -6.6119      2.00000
    133      -6.4686      2.00000
    134      -6.4450      2.00000
    135      -6.3742      2.00000
    136      -6.2325      2.00000
    137      -6.2087      2.00000
    138      -6.1336      2.00000
    139      -5.9943      2.00000
    140      -5.9732      2.00000
    141      -5.8960      2.00000
    142      -5.7431      2.00000
    143      -5.7302      2.00000
    144      -5.6536      2.00000
    145      -5.4944      2.00000
    146      -5.4935      2.00000
    147      -5.3817      2.00000
    148      -5.2657      2.00000
    149      -5.2522      2.00000
    150      -5.1449      2.00000
    151      -5.0095      2.00000
    152      -4.9449      2.00000
    153      -4.7845      2.00000
    154      -4.6786      2.00000
    155      -4.6389      2.00000
    156      -4.4617      2.00000
    157      -4.3579      2.00000
    158      -4.3202      2.00000
    159      -4.2327      2.00000
    160      -4.2182      2.00000
    161      -4.2165      1.35087
    162      -4.0950      0.00000
    163      -3.9224      0.00000
    164      -3.6516      0.00000
    165      -3.6488      0.00000
    166      -3.4215      0.00000
    167      -3.3733      0.00000
    168      -3.1978      0.00000
    169      -3.1459      0.00000
    170      -3.0727      0.00000
    171      -3.0126      0.00000
    172      -2.7803      0.00000
    173      -2.7765      0.00000
    174      -2.6929      0.00000
    175      -2.5712      0.00000
    176      -2.5158      0.00000
    177      -2.4932      0.00000
    178      -2.2679      0.00000
    179      -2.2420      0.00000
    180      -2.1861      0.00000
    181      -2.0962      0.00000
    182      -2.0084      0.00000
    183      -1.9843      0.00000
    184      -1.8973      0.00000
    185      -1.7630      0.00000
    186      -1.7370      0.00000
    187      -1.7095      0.00000
    188      -1.6773      0.00000
    189      -1.5228      0.00000
    190      -1.4967      0.00000
    191      -1.3432      0.00000
    192      -1.2828      0.00000
    193      -1.2603      0.00000
    194      -1.1132      0.00000
    195      -1.0446      0.00000
    196      -1.0232      0.00000
    197      -0.8498      0.00000
    198      -0.8076      0.00000
    199      -0.7876      0.00000
    200      -0.6687      0.00000
    201      -0.6010      0.00000
    202      -0.5705      0.00000
    203      -0.5501      0.00000
    204      -0.4196      0.00000
    205      -0.3336      0.00000
    206      -0.3131      0.00000
    207      -0.0966      0.00000
    208      -0.0835      0.00000
    209      -0.0637      0.00000
    210       0.0025      0.00000
    211       0.1363      0.00000
    212       0.1586      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6274      2.00000
      2     -25.5614      2.00000
      3     -25.3217      2.00000
      4     -24.9630      2.00000
      5     -24.7501      2.00000
      6     -24.5235      2.00000
      7     -24.2711      2.00000
      8     -24.0349      2.00000
      9     -23.8008      2.00000
     10     -23.5625      2.00000
     11     -23.3253      2.00000
     12     -23.0888      2.00000
     13     -22.8523      2.00000
     14     -22.6154      2.00000
     15     -22.3785      2.00000
     16     -22.1416      2.00000
     17     -21.9044      2.00000
     18     -21.6674      2.00000
     19     -21.4302      2.00000
     20     -21.1928      2.00000
     21     -20.9556      2.00000
     22     -20.7192      2.00000
     23     -20.4811      2.00000
     24     -20.2422      2.00000
     25     -20.0110      2.00000
     26     -19.7729      2.00000
     27     -19.5128      2.00000
     28     -19.3153      2.00000
     29     -19.1108      2.00000
     30     -18.7400      2.00000
     31     -18.6520      2.00000
     32     -18.5083      2.00000
     33     -17.3709      2.00000
     34     -17.2903      2.00000
     35     -16.8396      2.00000
     36     -16.5545      2.00000
     37     -16.3427      2.00000
     38     -16.0974      2.00000
     39     -15.8498      2.00000
     40     -15.6154      2.00000
     41     -15.3779      2.00000
     42     -15.1399      2.00000
     43     -14.9032      2.00000
     44     -14.6664      2.00000
     45     -14.4296      2.00000
     46     -14.1928      2.00000
     47     -13.9559      2.00000
     48     -13.7190      2.00000
     49     -13.4821      2.00000
     50     -13.2451      2.00000
     51     -13.0079      2.00000
     52     -12.7706      2.00000
     53     -12.5334      2.00000
     54     -12.2965      2.00000
     55     -12.2632      2.00000
     56     -12.1448      2.00000
     57     -12.0591      2.00000
     58     -11.8212      2.00000
     59     -11.7898      2.00000
     60     -11.7405      2.00000
     61     -11.5998      2.00000
     62     -11.5861      2.00000
     63     -11.5490      2.00000
     64     -11.5092      2.00000
     65     -11.4430      2.00000
     66     -11.3497      2.00000
     67     -11.2487      2.00000
     68     -11.2460      2.00000
     69     -11.2039      2.00000
     70     -11.1016      2.00000
     71     -10.9901      2.00000
     72     -10.9758      2.00000
     73     -10.8800      2.00000
     74     -10.8756      2.00000
     75     -10.7472      2.00000
     76     -10.7257      2.00000
     77     -10.6463      2.00000
     78     -10.6448      2.00000
     79     -10.5062      2.00000
     80     -10.4763      2.00000
     81     -10.4104      2.00000
     82     -10.3471      2.00000
     83     -10.2668      2.00000
     84     -10.2402      2.00000
     85     -10.1644      2.00000
     86     -10.1038      2.00000
     87     -10.0293      2.00000
     88     -10.0015      2.00000
     89      -9.9464      2.00000
     90      -9.9266      2.00000
     91      -9.7921      2.00000
     92      -9.7631      2.00000
     93      -9.6911      2.00000
     94      -9.5551      2.00000
     95      -9.5265      2.00000
     96      -9.4535      2.00000
     97      -9.3182      2.00000
     98      -9.2896      2.00000
     99      -9.2163      2.00000
    100      -9.0814      2.00000
    101      -9.0526      2.00000
    102      -8.9796      2.00000
    103      -8.8445      2.00000
    104      -8.8159      2.00000
    105      -8.7429      2.00000
    106      -8.6076      2.00000
    107      -8.5791      2.00000
    108      -8.5059      2.00000
    109      -8.3706      2.00000
    110      -8.3422      2.00000
    111      -8.2690      2.00000
    112      -8.1336      2.00000
    113      -8.1052      2.00000
    114      -8.0320      2.00000
    115      -7.8965      2.00000
    116      -7.8682      2.00000
    117      -7.7949      2.00000
    118      -7.6594      2.00000
    119      -7.6311      2.00000
    120      -7.5578      2.00000
    121      -7.4222      2.00000
    122      -7.3939      2.00000
    123      -7.3207      2.00000
    124      -7.1849      2.00000
    125      -7.1567      2.00000
    126      -7.0834      2.00000
    127      -6.9479      2.00000
    128      -6.9197      2.00000
    129      -6.8460      2.00000
    130      -6.7106      2.00000
    131      -6.6824      2.00000
    132      -6.6094      2.00000
    133      -6.4719      2.00000
    134      -6.4447      2.00000
    135      -6.3711      2.00000
    136      -6.2352      2.00000
    137      -6.2088      2.00000
    138      -6.1319      2.00000
    139      -5.9964      2.00000
    140      -5.9719      2.00000
    141      -5.8945      2.00000
    142      -5.7447      2.00000
    143      -5.7299      2.00000
    144      -5.6544      2.00000
    145      -5.4969      2.00000
    146      -5.4966      2.00000
    147      -5.3799      2.00000
    148      -5.2620      2.00000
    149      -5.2391      2.00000
    150      -5.1526      2.00000
    151      -5.0077      2.00000
    152      -4.9449      2.00000
    153      -4.7809      2.00000
    154      -4.6882      2.00000
    155      -4.6430      2.00000
    156      -4.4482      2.00000
    157      -4.3689      2.00000
    158      -4.3127      2.00000
    159      -4.2777      2.00000
    160      -4.2328      2.00000
    161      -4.2175      2.05531
    162      -3.9639      0.00000
    163      -3.8906      0.00000
    164      -3.7037      0.00000
    165      -3.5611      0.00000
    166      -3.5497      0.00000
    167      -3.4139      0.00000
    168      -3.3924      0.00000
    169      -3.1643      0.00000
    170      -3.0298      0.00000
    171      -2.9262      0.00000
    172      -2.8372      0.00000
    173      -2.7841      0.00000
    174      -2.7140      0.00000
    175      -2.6340      0.00000
    176      -2.4907      0.00000
    177      -2.4841      0.00000
    178      -2.4656      0.00000
    179      -2.2646      0.00000
    180      -2.2313      0.00000
    181      -2.1655      0.00000
    182      -2.0020      0.00000
    183      -1.9826      0.00000
    184      -1.9125      0.00000
    185      -1.7550      0.00000
    186      -1.7498      0.00000
    187      -1.7139      0.00000
    188      -1.5234      0.00000
    189      -1.5202      0.00000
    190      -1.4589      0.00000
    191      -1.2809      0.00000
    192      -1.2470      0.00000
    193      -1.1330      0.00000
    194      -1.0427      0.00000
    195      -1.0123      0.00000
    196      -0.8432      0.00000
    197      -0.8234      0.00000
    198      -0.8062      0.00000
    199      -0.7762      0.00000
    200      -0.5693      0.00000
    201      -0.5402      0.00000
    202      -0.3993      0.00000
    203      -0.3323      0.00000
    204      -0.3035      0.00000
    205      -0.2655      0.00000
    206      -0.1164      0.00000
    207      -0.0954      0.00000
    208      -0.0659      0.00000
    209       0.0375      0.00000
    210       0.1416      0.00000
    211       0.1630      0.00000
    212       0.2029      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.6210      2.00000
      2     -25.5615      2.00000
      3     -25.3206      2.00000
      4     -24.9606      2.00000
      5     -24.7483      2.00000
      6     -24.5220      2.00000
      7     -24.2693      2.00000
      8     -24.0331      2.00000
      9     -23.7992      2.00000
     10     -23.5608      2.00000
     11     -23.3236      2.00000
     12     -23.0871      2.00000
     13     -22.8506      2.00000
     14     -22.6137      2.00000
     15     -22.3769      2.00000
     16     -22.1399      2.00000
     17     -21.9027      2.00000
     18     -21.6657      2.00000
     19     -21.4286      2.00000
     20     -21.1912      2.00000
     21     -20.9539      2.00000
     22     -20.7175      2.00000
     23     -20.4794      2.00000
     24     -20.2404      2.00000
     25     -20.0093      2.00000
     26     -19.7714      2.00000
     27     -19.5107      2.00000
     28     -19.3135      2.00000
     29     -19.1101      2.00000
     30     -18.7371      2.00000
     31     -18.6513      2.00000
     32     -18.5104      2.00000
     33     -17.3694      2.00000
     34     -17.2883      2.00000
     35     -16.8345      2.00000
     36     -16.5523      2.00000
     37     -16.3409      2.00000
     38     -16.0949      2.00000
     39     -15.8481      2.00000
     40     -15.6138      2.00000
     41     -15.3760      2.00000
     42     -15.1381      2.00000
     43     -14.9015      2.00000
     44     -14.6647      2.00000
     45     -14.4278      2.00000
     46     -14.1910      2.00000
     47     -13.9541      2.00000
     48     -13.7173      2.00000
     49     -13.4803      2.00000
     50     -13.2433      2.00000
     51     -13.0062      2.00000
     52     -12.7688      2.00000
     53     -12.5317      2.00000
     54     -12.2948      2.00000
     55     -12.2866      2.00000
     56     -12.1209      2.00000
     57     -12.0573      2.00000
     58     -11.8777      2.00000
     59     -11.8194      2.00000
     60     -11.8069      2.00000
     61     -11.6370      2.00000
     62     -11.5844      2.00000
     63     -11.5709      2.00000
     64     -11.5011      2.00000
     65     -11.4581      2.00000
     66     -11.3476      2.00000
     67     -11.2780      2.00000
     68     -11.2363      2.00000
     69     -11.2052      2.00000
     70     -11.0997      2.00000
     71     -11.0147      2.00000
     72     -10.9839      2.00000
     73     -10.8974      2.00000
     74     -10.8787      2.00000
     75     -10.7518      2.00000
     76     -10.7284      2.00000
     77     -10.6652      2.00000
     78     -10.6427      2.00000
     79     -10.5035      2.00000
     80     -10.4918      2.00000
     81     -10.4310      2.00000
     82     -10.3422      2.00000
     83     -10.2669      2.00000
     84     -10.2556      2.00000
     85     -10.1838      2.00000
     86     -10.1059      2.00000
     87     -10.0302      2.00000
     88     -10.0132      2.00000
     89      -9.9469      2.00000
     90      -9.9442      2.00000
     91      -9.7920      2.00000
     92      -9.7759      2.00000
     93      -9.7112      2.00000
     94      -9.5551      2.00000
     95      -9.5398      2.00000
     96      -9.4733      2.00000
     97      -9.3185      2.00000
     98      -9.3024      2.00000
     99      -9.2363      2.00000
    100      -9.0815      2.00000
    101      -9.0654      2.00000
    102      -8.9996      2.00000
    103      -8.8446      2.00000
    104      -8.8287      2.00000
    105      -8.7628      2.00000
    106      -8.6077      2.00000
    107      -8.5919      2.00000
    108      -8.5258      2.00000
    109      -8.3708      2.00000
    110      -8.3550      2.00000
    111      -8.2889      2.00000
    112      -8.1337      2.00000
    113      -8.1181      2.00000
    114      -8.0519      2.00000
    115      -7.8966      2.00000
    116      -7.8811      2.00000
    117      -7.8148      2.00000
    118      -7.6595      2.00000
    119      -7.6440      2.00000
    120      -7.5777      2.00000
    121      -7.4223      2.00000
    122      -7.4068      2.00000
    123      -7.3405      2.00000
    124      -7.1850      2.00000
    125      -7.1696      2.00000
    126      -7.1033      2.00000
    127      -6.9481      2.00000
    128      -6.9326      2.00000
    129      -6.8660      2.00000
    130      -6.7112      2.00000
    131      -6.6951      2.00000
    132      -6.6285      2.00000
    133      -6.4720      2.00000
    134      -6.4574      2.00000
    135      -6.3901      2.00000
    136      -6.2364      2.00000
    137      -6.2212      2.00000
    138      -6.1511      2.00000
    139      -5.9994      2.00000
    140      -5.9836      2.00000
    141      -5.9081      2.00000
    142      -5.7519      2.00000
    143      -5.7407      2.00000
    144      -5.6608      2.00000
    145      -5.5096      2.00000
    146      -5.5065      2.00000
    147      -5.3975      2.00000
    148      -5.2766      2.00000
    149      -5.2536      2.00000
    150      -5.1315      2.00000
    151      -5.0238      2.00000
    152      -4.9446      2.00000
    153      -4.7884      2.00000
    154      -4.7286      2.00000
    155      -4.5740      2.00000
    156      -4.4996      2.00000
    157      -4.3369      2.00000
    158      -4.3143      2.00000
    159      -4.2204      2.00000
    160      -4.2125      2.02177
    161      -4.1048     -0.10143
    162      -3.9076      0.00000
    163      -3.8973      0.00000
    164      -3.7220      0.00000
    165      -3.6204      0.00000
    166      -3.6044      0.00000
    167      -3.2998      0.00000
    168      -3.1990      0.00000
    169      -2.9945      0.00000
    170      -2.9900      0.00000
    171      -2.8416      0.00000
    172      -2.6831      0.00000
    173      -2.6458      0.00000
    174      -2.4851      0.00000
    175      -2.4330      0.00000
    176      -2.3977      0.00000
    177      -2.2066      0.00000
    178      -2.1934      0.00000
    179      -2.1931      0.00000
    180      -2.1596      0.00000
    181      -2.0989      0.00000
    182      -1.9895      0.00000
    183      -1.9194      0.00000
    184      -1.8643      0.00000
    185      -1.6900      0.00000
    186      -1.6548      0.00000
    187      -1.6202      0.00000
    188      -1.4468      0.00000
    189      -1.3834      0.00000
    190      -1.3313      0.00000
    191      -1.3088      0.00000
    192      -1.2063      0.00000
    193      -1.1522      0.00000
    194      -1.1441      0.00000
    195      -1.0444      0.00000
    196      -0.9676      0.00000
    197      -0.9077      0.00000
    198      -0.8463      0.00000
    199      -0.7308      0.00000
    200      -0.6710      0.00000
    201      -0.5428      0.00000
    202      -0.4937      0.00000
    203      -0.4677      0.00000
    204      -0.4338      0.00000
    205      -0.2570      0.00000
    206      -0.2220      0.00000
    207      -0.1923      0.00000
    208      -0.0199      0.00000
    209       0.0310      0.00000
    210       0.0457      0.00000
    211       0.0915      0.00000
    212       0.1538      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.6202      2.00000
      2     -25.5624      2.00000
      3     -25.3205      2.00000
      4     -24.9606      2.00000
      5     -24.7484      2.00000
      6     -24.5220      2.00000
      7     -24.2693      2.00000
      8     -24.0331      2.00000
      9     -23.7992      2.00000
     10     -23.5608      2.00000
     11     -23.3236      2.00000
     12     -23.0871      2.00000
     13     -22.8506      2.00000
     14     -22.6137      2.00000
     15     -22.3769      2.00000
     16     -22.1399      2.00000
     17     -21.9027      2.00000
     18     -21.6657      2.00000
     19     -21.4286      2.00000
     20     -21.1912      2.00000
     21     -20.9539      2.00000
     22     -20.7175      2.00000
     23     -20.4794      2.00000
     24     -20.2404      2.00000
     25     -20.0093      2.00000
     26     -19.7713      2.00000
     27     -19.5107      2.00000
     28     -19.3136      2.00000
     29     -19.1101      2.00000
     30     -18.7370      2.00000
     31     -18.6517      2.00000
     32     -18.5101      2.00000
     33     -17.3686      2.00000
     34     -17.2878      2.00000
     35     -16.8355      2.00000
     36     -16.5526      2.00000
     37     -16.3409      2.00000
     38     -16.0953      2.00000
     39     -15.8481      2.00000
     40     -15.6138      2.00000
     41     -15.3761      2.00000
     42     -15.1381      2.00000
     43     -14.9015      2.00000
     44     -14.6647      2.00000
     45     -14.4278      2.00000
     46     -14.1911      2.00000
     47     -13.9542      2.00000
     48     -13.7173      2.00000
     49     -13.4804      2.00000
     50     -13.2434      2.00000
     51     -13.0062      2.00000
     52     -12.7689      2.00000
     53     -12.5317      2.00000
     54     -12.2948      2.00000
     55     -12.2750      2.00000
     56     -12.1317      2.00000
     57     -12.0573      2.00000
     58     -11.8978      2.00000
     59     -11.8195      2.00000
     60     -11.7784      2.00000
     61     -11.6485      2.00000
     62     -11.5844      2.00000
     63     -11.5649      2.00000
     64     -11.5136      2.00000
     65     -11.4342      2.00000
     66     -11.3478      2.00000
     67     -11.2983      2.00000
     68     -11.2282      2.00000
     69     -11.1985      2.00000
     70     -11.0998      2.00000
     71     -11.0375      2.00000
     72     -10.9716      2.00000
     73     -10.8873      2.00000
     74     -10.8785      2.00000
     75     -10.7705      2.00000
     76     -10.7267      2.00000
     77     -10.6490      2.00000
     78     -10.6435      2.00000
     79     -10.5280      2.00000
     80     -10.4809      2.00000
     81     -10.4172      2.00000
     82     -10.3434      2.00000
     83     -10.2910      2.00000
     84     -10.2442      2.00000
     85     -10.1710      2.00000
     86     -10.1043      2.00000
     87     -10.0516      2.00000
     88     -10.0058      2.00000
     89      -9.9437      2.00000
     90      -9.9329      2.00000
     91      -9.8139      2.00000
     92      -9.7679      2.00000
     93      -9.6973      2.00000
     94      -9.5773      2.00000
     95      -9.5312      2.00000
     96      -9.4597      2.00000
     97      -9.3403      2.00000
     98      -9.2943      2.00000
     99      -9.2225      2.00000
    100      -9.1034      2.00000
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    107      -8.5837      2.00000
    108      -8.5121      2.00000
    109      -8.3928      2.00000
    110      -8.3468      2.00000
    111      -8.2752      2.00000
    112      -8.1557      2.00000
    113      -8.1097      2.00000
    114      -8.0382      2.00000
    115      -7.9187      2.00000
    116      -7.8727      2.00000
    117      -7.8011      2.00000
    118      -7.6816      2.00000
    119      -7.6356      2.00000
    120      -7.5640      2.00000
    121      -7.4444      2.00000
    122      -7.3984      2.00000
    123      -7.3268      2.00000
    124      -7.2071      2.00000
    125      -7.1612      2.00000
    126      -7.0896      2.00000
    127      -6.9701      2.00000
    128      -6.9243      2.00000
    129      -6.8523      2.00000
    130      -6.7333      2.00000
    131      -6.6866      2.00000
    132      -6.6151      2.00000
    133      -6.4942      2.00000
    134      -6.4489      2.00000
    135      -6.3766      2.00000
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    139      -6.0216      2.00000
    140      -5.9744      2.00000
    141      -5.8965      2.00000
    142      -5.7754      2.00000
    143      -5.7295      2.00000
    144      -5.6505      2.00000
    145      -5.5288      2.00000
    146      -5.4953      2.00000
    147      -5.3866      2.00000
    148      -5.2973      2.00000
    149      -5.2414      2.00000
    150      -5.1277      2.00000
    151      -5.0302      2.00000
    152      -4.9417      2.00000
    153      -4.7814      2.00000
    154      -4.7309      2.00000
    155      -4.5839      2.00000
    156      -4.4927      2.00000
    157      -4.3406      2.00000
    158      -4.3127      2.00000
    159      -4.2198      2.00000
    160      -4.2124      2.07266
    161      -4.1474     -0.14103
    162      -3.8803      0.00000
    163      -3.8291      0.00000
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    165      -3.6056      0.00000
    166      -3.5548      0.00000
    167      -3.2963      0.00000
    168      -3.1930      0.00000
    169      -2.9835      0.00000
    170      -2.9282      0.00000
    171      -2.8371      0.00000
    172      -2.8067      0.00000
    173      -2.7142      0.00000
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    175      -2.4602      0.00000
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    177      -2.4117      0.00000
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    183      -1.8878      0.00000
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    192      -1.2137      0.00000
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    194      -1.0822      0.00000
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    199      -0.6594      0.00000
    200      -0.5938      0.00000
    201      -0.5019      0.00000
    202      -0.4376      0.00000
    203      -0.4217      0.00000
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    206      -0.1899      0.00000
    207      -0.1712      0.00000
    208      -0.0281      0.00000
    209       0.0513      0.00000
    210       0.1280      0.00000
    211       0.1599      0.00000
    212       0.1930      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.6188      2.00000
      2     -25.5641      2.00000
      3     -25.3202      2.00000
      4     -24.9606      2.00000
      5     -24.7485      2.00000
      6     -24.5220      2.00000
      7     -24.2693      2.00000
      8     -24.0332      2.00000
      9     -23.7992      2.00000
     10     -23.5608      2.00000
     11     -23.3236      2.00000
     12     -23.0871      2.00000
     13     -22.8506      2.00000
     14     -22.6137      2.00000
     15     -22.3769      2.00000
     16     -22.1399      2.00000
     17     -21.9027      2.00000
     18     -21.6657      2.00000
     19     -21.4286      2.00000
     20     -21.1911      2.00000
     21     -20.9539      2.00000
     22     -20.7175      2.00000
     23     -20.4794      2.00000
     24     -20.2404      2.00000
     25     -20.0093      2.00000
     26     -19.7713      2.00000
     27     -19.5107      2.00000
     28     -19.3137      2.00000
     29     -19.1100      2.00000
     30     -18.7368      2.00000
     31     -18.6524      2.00000
     32     -18.5096      2.00000
     33     -17.3673      2.00000
     34     -17.2870      2.00000
     35     -16.8373      2.00000
     36     -16.5531      2.00000
     37     -16.3410      2.00000
     38     -16.0961      2.00000
     39     -15.8481      2.00000
     40     -15.6137      2.00000
     41     -15.3763      2.00000
     42     -15.1382      2.00000
     43     -14.9015      2.00000
     44     -14.6648      2.00000
     45     -14.4279      2.00000
     46     -14.1911      2.00000
     47     -13.9543      2.00000
     48     -13.7174      2.00000
     49     -13.4805      2.00000
     50     -13.2435      2.00000
     51     -13.0063      2.00000
     52     -12.7689      2.00000
     53     -12.5318      2.00000
     54     -12.2949      2.00000
     55     -12.2559      2.00000
     56     -12.1484      2.00000
     57     -12.0574      2.00000
     58     -11.9066      2.00000
     59     -11.8195      2.00000
     60     -11.7666      2.00000
     61     -11.6612      2.00000
     62     -11.5844      2.00000
     63     -11.5717      2.00000
     64     -11.4842      2.00000
     65     -11.4230      2.00000
     66     -11.3481      2.00000
     67     -11.3265      2.00000
     68     -11.2186      2.00000
     69     -11.1937      2.00000
     70     -11.0999      2.00000
     71     -11.0582      2.00000
     72     -10.9533      2.00000
     73     -10.8786      2.00000
     74     -10.8782      2.00000
     75     -10.8066      2.00000
     76     -10.7060      2.00000
     77     -10.6449      2.00000
     78     -10.6415      2.00000
     79     -10.5525      2.00000
     80     -10.4629      2.00000
     81     -10.4084      2.00000
     82     -10.3455      2.00000
     83     -10.3177      2.00000
     84     -10.2251      2.00000
     85     -10.1627      2.00000
     86     -10.1016      2.00000
     87     -10.0796      2.00000
     88      -9.9866      2.00000
     89      -9.9431      2.00000
     90      -9.9250      2.00000
     91      -9.8404      2.00000
     92      -9.7491      2.00000
     93      -9.6893      2.00000
     94      -9.6039      2.00000
     95      -9.5124      2.00000
     96      -9.4517      2.00000
     97      -9.3672      2.00000
     98      -9.2754      2.00000
     99      -9.2146      2.00000
    100      -9.1301      2.00000
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    105      -8.7411      2.00000
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    112      -8.1825      2.00000
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    150      -5.1349      2.00000
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    160      -4.2131      2.11123
    161      -4.1947      0.71911
    162      -3.8701      0.00000
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    180      -2.1867      0.00000
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    183      -1.9039      0.00000
    184      -1.8396      0.00000
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    187      -1.5917      0.00000
    188      -1.5264      0.00000
    189      -1.4628      0.00000
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    204      -0.1712      0.00000
    205      -0.1637      0.00000
    206      -0.0403      0.00000
    207      -0.0309      0.00000
    208       0.0698      0.00000
    209       0.1278      0.00000
    210       0.1968      0.00000
    211       0.2851      0.00000
    212       0.3454      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.6009      2.00000
      2     -25.5724      2.00000
      3     -25.3178      2.00000
      4     -24.9567      2.00000
      5     -24.7457      2.00000
      6     -24.5195      2.00000
      7     -24.2664      2.00000
      8     -24.0304      2.00000
      9     -23.7965      2.00000
     10     -23.5581      2.00000
     11     -23.3209      2.00000
     12     -23.0844      2.00000
     13     -22.8479      2.00000
     14     -22.6110      2.00000
     15     -22.3741      2.00000
     16     -22.1372      2.00000
     17     -21.9000      2.00000
     18     -21.6630      2.00000
     19     -21.4258      2.00000
     20     -21.1884      2.00000
     21     -20.9512      2.00000
     22     -20.7148      2.00000
     23     -20.4767      2.00000
     24     -20.2376      2.00000
     25     -20.0066      2.00000
     26     -19.7688      2.00000
     27     -19.5073      2.00000
     28     -19.3109      2.00000
     29     -19.1086      2.00000
     30     -18.7314      2.00000
     31     -18.6528      2.00000
     32     -18.5118      2.00000
     33     -17.3659      2.00000
     34     -17.2843      2.00000
     35     -16.8287      2.00000
     36     -16.5492      2.00000
     37     -16.3375      2.00000
     38     -16.0917      2.00000
     39     -15.8455      2.00000
     40     -15.6112      2.00000
     41     -15.3733      2.00000
     42     -15.1354      2.00000
     43     -14.8988      2.00000
     44     -14.6620      2.00000
     45     -14.4251      2.00000
     46     -14.1883      2.00000
     47     -13.9514      2.00000
     48     -13.7146      2.00000
     49     -13.4776      2.00000
     50     -13.2406      2.00000
     51     -13.0035      2.00000
     52     -12.7661      2.00000
     53     -12.5290      2.00000
     54     -12.3023      2.00000
     55     -12.2921      2.00000
     56     -12.1800      2.00000
     57     -12.0546      2.00000
     58     -11.8913      2.00000
     59     -11.8721      2.00000
     60     -11.8168      2.00000
     61     -11.6812      2.00000
     62     -11.6440      2.00000
     63     -11.6008      2.00000
     64     -11.5817      2.00000
     65     -11.4594      2.00000
     66     -11.3449      2.00000
     67     -11.2656      2.00000
     68     -11.2387      2.00000
     69     -11.2121      2.00000
     70     -11.0969      2.00000
     71     -11.0211      2.00000
     72     -11.0133      2.00000
     73     -10.9323      2.00000
     74     -10.8759      2.00000
     75     -10.7818      2.00000
     76     -10.7457      2.00000
     77     -10.6993      2.00000
     78     -10.6391      2.00000
     79     -10.5194      2.00000
     80     -10.4858      2.00000
     81     -10.4617      2.00000
     82     -10.3376      2.00000
     83     -10.2848      2.00000
     84     -10.2540      2.00000
     85     -10.2193      2.00000
     86     -10.1020      2.00000
     87     -10.0486      2.00000
     88     -10.0156      2.00000
     89      -9.9823      2.00000
     90      -9.9424      2.00000
     91      -9.8088      2.00000
     92      -9.7754      2.00000
     93      -9.7458      2.00000
     94      -9.5720      2.00000
     95      -9.5390      2.00000
     96      -9.5084      2.00000
     97      -9.3356      2.00000
     98      -9.3024      2.00000
     99      -9.2715      2.00000
    100      -9.0985      2.00000
    101      -9.0652      2.00000
    102      -9.0347      2.00000
    103      -8.8616      2.00000
    104      -8.8284      2.00000
    105      -8.7978      2.00000
    106      -8.6247      2.00000
    107      -8.5916      2.00000
    108      -8.5609      2.00000
    109      -8.3878      2.00000
    110      -8.3547      2.00000
    111      -8.3239      2.00000
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    123      -7.3754      2.00000
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    127      -6.9655      2.00000
    128      -6.9322      2.00000
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    135      -6.4240      2.00000
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    161      -4.1020      0.00000
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    199      -0.6275      0.00000
    200      -0.5393      0.00000
    201      -0.5260      0.00000
    202      -0.4591      0.00000
    203      -0.4442      0.00000
    204      -0.4051      0.00000
    205      -0.2927      0.00000
    206      -0.2670      0.00000
    207      -0.1954      0.00000
    208      -0.1748      0.00000
    209      -0.0661      0.00000
    210      -0.0658      0.00000
    211      -0.0349      0.00000
    212       0.0310      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.6007      2.00000
      2     -25.5727      2.00000
      3     -25.3178      2.00000
      4     -24.9567      2.00000
      5     -24.7457      2.00000
      6     -24.5195      2.00000
      7     -24.2664      2.00000
      8     -24.0304      2.00000
      9     -23.7965      2.00000
     10     -23.5581      2.00000
     11     -23.3209      2.00000
     12     -23.0844      2.00000
     13     -22.8479      2.00000
     14     -22.6110      2.00000
     15     -22.3741      2.00000
     16     -22.1372      2.00000
     17     -21.9000      2.00000
     18     -21.6630      2.00000
     19     -21.4258      2.00000
     20     -21.1884      2.00000
     21     -20.9512      2.00000
     22     -20.7148      2.00000
     23     -20.4767      2.00000
     24     -20.2376      2.00000
     25     -20.0066      2.00000
     26     -19.7688      2.00000
     27     -19.5073      2.00000
     28     -19.3109      2.00000
     29     -19.1086      2.00000
     30     -18.7314      2.00000
     31     -18.6529      2.00000
     32     -18.5118      2.00000
     33     -17.3643      2.00000
     34     -17.2833      2.00000
     35     -16.8305      2.00000
     36     -16.5499      2.00000
     37     -16.3377      2.00000
     38     -16.0925      2.00000
     39     -15.8455      2.00000
     40     -15.6111      2.00000
     41     -15.3734      2.00000
     42     -15.1354      2.00000
     43     -14.8988      2.00000
     44     -14.6620      2.00000
     45     -14.4252      2.00000
     46     -14.1884      2.00000
     47     -13.9515      2.00000
     48     -13.7146      2.00000
     49     -13.4777      2.00000
     50     -13.2407      2.00000
     51     -13.0035      2.00000
     52     -12.7662      2.00000
     53     -12.5290      2.00000
     54     -12.2921      2.00000
     55     -12.2829      2.00000
     56     -12.1742      2.00000
     57     -12.0546      2.00000
     58     -11.9401      2.00000
     59     -11.8810      2.00000
     60     -11.8168      2.00000
     61     -11.6709      2.00000
     62     -11.6128      2.00000
     63     -11.5822      2.00000
     64     -11.5817      2.00000
     65     -11.4471      2.00000
     66     -11.3451      2.00000
     67     -11.2904      2.00000
     68     -11.2648      2.00000
     69     -11.1960      2.00000
     70     -11.0970      2.00000
     71     -11.0478      2.00000
     72     -11.0069      2.00000
     73     -10.9146      2.00000
     74     -10.8757      2.00000
     75     -10.7809      2.00000
     76     -10.7614      2.00000
     77     -10.6724      2.00000
     78     -10.6404      2.00000
     79     -10.5339      2.00000
     80     -10.5029      2.00000
     81     -10.4347      2.00000
     82     -10.3395      2.00000
     83     -10.2996      2.00000
     84     -10.2671      2.00000
     85     -10.1930      2.00000
     86     -10.1004      2.00000
     87     -10.0599      2.00000
     88     -10.0302      2.00000
     89      -9.9549      2.00000
     90      -9.9406      2.00000
     91      -9.8215      2.00000
     92      -9.7908      2.00000
     93      -9.7183      2.00000
     94      -9.5851      2.00000
     95      -9.5539      2.00000
     96      -9.4811      2.00000
     97      -9.3482      2.00000
     98      -9.3173      2.00000
     99      -9.2441      2.00000
    100      -9.1111      2.00000
    101      -9.0803      2.00000
    102      -9.0072      2.00000
    103      -8.8743      2.00000
    104      -8.8434      2.00000
    105      -8.7704      2.00000
    106      -8.6375      2.00000
    107      -8.6066      2.00000
    108      -8.5335      2.00000
    109      -8.4005      2.00000
    110      -8.3696      2.00000
    111      -8.2965      2.00000
    112      -8.1635      2.00000
    113      -8.1326      2.00000
    114      -8.0595      2.00000
    115      -7.9265      2.00000
    116      -7.8956      2.00000
    117      -7.8224      2.00000
    118      -7.6894      2.00000
    119      -7.6585      2.00000
    120      -7.5853      2.00000
    121      -7.4522      2.00000
    122      -7.4213      2.00000
    123      -7.3481      2.00000
    124      -7.2149      2.00000
    125      -7.1842      2.00000
    126      -7.1109      2.00000
    127      -6.9780      2.00000
    128      -6.9473      2.00000
    129      -6.8739      2.00000
    130      -6.7409      2.00000
    131      -6.7092      2.00000
    132      -6.6365      2.00000
    133      -6.5020      2.00000
    134      -6.4720      2.00000
    135      -6.3971      2.00000
    136      -6.2666      2.00000
    137      -6.2366      2.00000
    138      -6.1620      2.00000
    139      -6.0274      2.00000
    140      -5.9956      2.00000
    141      -5.9179      2.00000
    142      -5.7819      2.00000
    143      -5.7470      2.00000
    144      -5.6713      2.00000
    145      -5.5395      2.00000
    146      -5.5233      2.00000
    147      -5.4109      2.00000
    148      -5.2952      2.00000
    149      -5.2523      2.00000
    150      -5.1434      2.00000
    151      -5.0109      2.00000
    152      -4.9511      2.00000
    153      -4.7929      2.00000
    154      -4.7594      2.00000
    155      -4.5533      2.00000
    156      -4.5150      2.00000
    157      -4.3254      2.00000
    158      -4.3095      2.00000
    159      -4.2101      2.00000
    160      -4.1942      1.11912
    161      -4.1155      0.00000
    162      -4.0223      0.00000
    163      -3.7145      0.00000
    164      -3.6834      0.00000
    165      -3.5181      0.00000
    166      -3.3697      0.00000
    167      -3.0314      0.00000
    168      -2.9995      0.00000
    169      -2.9589      0.00000
    170      -2.7777      0.00000
    171      -2.6838      0.00000
    172      -2.5706      0.00000
    173      -2.4562      0.00000
    174      -2.3936      0.00000
    175      -2.1819      0.00000
    176      -2.1619      0.00000
    177      -2.1262      0.00000
    178      -2.0090      0.00000
    179      -1.9568      0.00000
    180      -1.9216      0.00000
    181      -1.8956      0.00000
    182      -1.7222      0.00000
    183      -1.7018      0.00000
    184      -1.6875      0.00000
    185      -1.6597      0.00000
    186      -1.4489      0.00000
    187      -1.4323      0.00000
    188      -1.3774      0.00000
    189      -1.2114      0.00000
    190      -1.1925      0.00000
    191      -1.1675      0.00000
    192      -1.0836      0.00000
    193      -0.9689      0.00000
    194      -0.9517      0.00000
    195      -0.9247      0.00000
    196      -0.7960      0.00000
    197      -0.7544      0.00000
    198      -0.7303      0.00000
    199      -0.7136      0.00000
    200      -0.6794      0.00000
    201      -0.6458      0.00000
    202      -0.4944      0.00000
    203      -0.4777      0.00000
    204      -0.4169      0.00000
    205      -0.2967      0.00000
    206      -0.2572      0.00000
    207      -0.2408      0.00000
    208      -0.1998      0.00000
    209      -0.0210      0.00000
    210      -0.0190      0.00000
    211      -0.0026      0.00000
    212       0.1371      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.6002      2.00000
      2     -25.5731      2.00000
      3     -25.3178      2.00000
      4     -24.9567      2.00000
      5     -24.7457      2.00000
      6     -24.5195      2.00000
      7     -24.2664      2.00000
      8     -24.0304      2.00000
      9     -23.7965      2.00000
     10     -23.5581      2.00000
     11     -23.3209      2.00000
     12     -23.0844      2.00000
     13     -22.8479      2.00000
     14     -22.6110      2.00000
     15     -22.3741      2.00000
     16     -22.1372      2.00000
     17     -21.9000      2.00000
     18     -21.6630      2.00000
     19     -21.4258      2.00000
     20     -21.1884      2.00000
     21     -20.9512      2.00000
     22     -20.7148      2.00000
     23     -20.4767      2.00000
     24     -20.2376      2.00000
     25     -20.0066      2.00000
     26     -19.7688      2.00000
     27     -19.5073      2.00000
     28     -19.3109      2.00000
     29     -19.1086      2.00000
     30     -18.7314      2.00000
     31     -18.6530      2.00000
     32     -18.5117      2.00000
     33     -17.3616      2.00000
     34     -17.2818      2.00000
     35     -16.8335      2.00000
     36     -16.5511      2.00000
     37     -16.3381      2.00000
     38     -16.0938      2.00000
     39     -15.8454      2.00000
     40     -15.6110      2.00000
     41     -15.3736      2.00000
     42     -15.1356      2.00000
     43     -14.8989      2.00000
     44     -14.6621      2.00000
     45     -14.4253      2.00000
     46     -14.1885      2.00000
     47     -13.9516      2.00000
     48     -13.7147      2.00000
     49     -13.4778      2.00000
     50     -13.2408      2.00000
     51     -13.0036      2.00000
     52     -12.7663      2.00000
     53     -12.5291      2.00000
     54     -12.2922      2.00000
     55     -12.2445      2.00000
     56     -12.1621      2.00000
     57     -12.0548      2.00000
     58     -12.0045      2.00000
     59     -11.9076      2.00000
     60     -11.8168      2.00000
     61     -11.6601      2.00000
     62     -11.5925      2.00000
     63     -11.5817      2.00000
     64     -11.5100      2.00000
     65     -11.4221      2.00000
     66     -11.3662      2.00000
     67     -11.3455      2.00000
     68     -11.2692      2.00000
     69     -11.1787      2.00000
     70     -11.1079      2.00000
     71     -11.0972      2.00000
     72     -10.9842      2.00000
     73     -10.8882      2.00000
     74     -10.8754      2.00000
     75     -10.8278      2.00000
     76     -10.7231      2.00000
     77     -10.6425      2.00000
     78     -10.6378      2.00000
     79     -10.5925      2.00000
     80     -10.4825      2.00000
     81     -10.4057      2.00000
     82     -10.3566      2.00000
     83     -10.3426      2.00000
     84     -10.2434      2.00000
     85     -10.1634      2.00000
     86     -10.1140      2.00000
     87     -10.0980      2.00000
     88     -10.0036      2.00000
     89      -9.9378      2.00000
     90      -9.9242      2.00000
     91      -9.8770      2.00000
     92      -9.7664      2.00000
     93      -9.6883      2.00000
     94      -9.6407      2.00000
     95      -9.5296      2.00000
     96      -9.4511      2.00000
     97      -9.4033      2.00000
     98      -9.2924      2.00000
     99      -9.2139      2.00000
    100      -9.1664      2.00000
    101      -9.0556      2.00000
    102      -8.9771      2.00000
    103      -8.9296      2.00000
    104      -8.8188      2.00000
    105      -8.7403      2.00000
    106      -8.6927      2.00000
    107      -8.5819      2.00000
    108      -8.5034      2.00000
    109      -8.4557      2.00000
    110      -8.3450      2.00000
    111      -8.2664      2.00000
    112      -8.2187      2.00000
    113      -8.1080      2.00000
    114      -8.0294      2.00000
    115      -7.9817      2.00000
    116      -7.8710      2.00000
    117      -7.7923      2.00000
    118      -7.7446      2.00000
    119      -7.6339      2.00000
    120      -7.5553      2.00000
    121      -7.5074      2.00000
    122      -7.3966      2.00000
    123      -7.3181      2.00000
    124      -7.2701      2.00000
    125      -7.1594      2.00000
    126      -7.0808      2.00000
    127      -7.0332      2.00000
    128      -6.9227      2.00000
    129      -6.8438      2.00000
    130      -6.7963      2.00000
    131      -6.6850      2.00000
    132      -6.6070      2.00000
    133      -6.5569      2.00000
    134      -6.4467      2.00000
    135      -6.3669      2.00000
    136      -6.3216      2.00000
    137      -6.2122      2.00000
    138      -6.1314      2.00000
    139      -6.0833      2.00000
    140      -5.9742      2.00000
    141      -5.8911      2.00000
    142      -5.8354      2.00000
    143      -5.7204      2.00000
    144      -5.6424      2.00000
    145      -5.5885      2.00000
    146      -5.4943      2.00000
    147      -5.3851      2.00000
    148      -5.3501      2.00000
    149      -5.2442      2.00000
    150      -5.1286      2.00000
    151      -5.0329      2.00000
    152      -4.9346      2.00000
    153      -4.7748      2.00000
    154      -4.7611      2.00000
    155      -4.5680      2.00000
    156      -4.5263      2.00000
    157      -4.3279      2.00000
    158      -4.3106      2.00000
    159      -4.2028      2.00000
    160      -4.1879      0.35829
    161      -4.1029      0.00000
    162      -3.9123      0.00000
    163      -3.7448      0.00000
    164      -3.7172      0.00000
    165      -3.5441      0.00000
    166      -3.3297      0.00000
    167      -3.0181      0.00000
    168      -2.9214      0.00000
    169      -2.8269      0.00000
    170      -2.7853      0.00000
    171      -2.7067      0.00000
    172      -2.5269      0.00000
    173      -2.4866      0.00000
    174      -2.4852      0.00000
    175      -2.3478      0.00000
    176      -2.2543      0.00000
    177      -2.1223      0.00000
    178      -2.0265      0.00000
    179      -1.9734      0.00000
    180      -1.9154      0.00000
    181      -1.8535      0.00000
    182      -1.7555      0.00000
    183      -1.6493      0.00000
    184      -1.6133      0.00000
    185      -1.5920      0.00000
    186      -1.5107      0.00000
    187      -1.4973      0.00000
    188      -1.4106      0.00000
    189      -1.3665      0.00000
    190      -1.2669      0.00000
    191      -1.1566      0.00000
    192      -1.1504      0.00000
    193      -1.1313      0.00000
    194      -1.0304      0.00000
    195      -0.9268      0.00000
    196      -0.8933      0.00000
    197      -0.7918      0.00000
    198      -0.7405      0.00000
    199      -0.6564      0.00000
    200      -0.6354      0.00000
    201      -0.5661      0.00000
    202      -0.5541      0.00000
    203      -0.4246      0.00000
    204      -0.4192      0.00000
    205      -0.3175      0.00000
    206      -0.2486      0.00000
    207      -0.2044      0.00000
    208      -0.1825      0.00000
    209      -0.0805      0.00000
    210      -0.0346      0.00000
    211       0.0545      0.00000
    212       0.0661      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.514  13.988  -0.000  -0.001   0.003   0.000   0.004  -0.013
 13.988  18.610  -0.000  -0.001   0.004   0.000   0.005  -0.018
 -0.000  -0.000  -4.588  -0.000   0.000   8.974   0.000  -0.000
 -0.001  -0.001  -0.000  -4.593   0.013   0.000   8.981  -0.021
  0.003   0.004   0.000   0.013  -4.614  -0.000  -0.021   9.014
  0.000   0.000   8.974   0.000  -0.000 -19.701  -0.000   0.000
  0.004   0.005   0.000   8.981  -0.021  -0.000 -19.711   0.033
 -0.013  -0.018  -0.000  -0.021   9.014   0.000   0.033 -19.761
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.873   0.000  -0.487   1.084   0.000  -0.093   0.201
 -3.873   1.860   0.000   0.292  -0.673   0.000   0.057  -0.121
  0.000   0.000   1.201   0.000   0.000   0.073   0.000   0.000
 -0.487   0.292   0.000   1.426  -0.413   0.000   0.105  -0.068
  1.084  -0.673   0.000  -0.413   2.125   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.093   0.057   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.201  -0.121   0.000  -0.068   0.215   0.000  -0.010   0.025


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


    CHARGE:  cpu time     15.1884: real time     15.2873
    FORLOC:  cpu time      1.3423: real time      1.3535
    FORNL :  cpu time     50.5981: real time     51.0401
    STRESS:  cpu time    264.9708: real time    267.2957
    FORCOR:  cpu time      3.5905: real time      3.6087
    FORHAR:  cpu time      2.0222: real time      2.0328
    MIXING:  cpu time      0.2802: real time      0.2820
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.18121

 E6    (eV) :    -4.6181
 E8    (eV) :    -1.5632
 % E8        : 25.29
    FORVDW:  cpu time      1.1037: real time      1.1086

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.83705   144.83705   144.83705
  Ewald  421874.74783414278.74636************     0.00000    -0.00000 -3759.67820
  Hartree421731.13645419701.74153************     0.00000    -0.00000 -1078.15966
  E(xc)   -1214.30028 -1252.31423 -1244.36135     0.00000    -0.00000   -18.24990
  Local  ************************836944.76185     0.00000    -0.00000  4408.86923
  n-local  -585.27495  -444.06871  -476.76240    -0.19101    -0.19688    66.06007
  augment    17.37429    18.61159    18.38457    -0.00000     0.00000     0.69509
  Kinetic  4805.79624  5595.35879  5423.46172     0.76296     0.85616   378.34721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.05315    -7.74155    -7.22379    -0.00000    -0.00000    -0.39561
  -------------------------------------------------------------------------------------
  Total       4.16365    -0.46419     0.37772     0.00000     0.00000    -2.51178
  in kB       2.11928    -0.23627     0.19226     0.00000     0.00000    -1.27849
  external pressure =        0.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+03 0.278E-12 -.144E+04   -.157E+03 0.379E-14 0.144E+04   0.397E+01 -.382E-18 -.106E+01   -.621E-01 0.279E-13 -.167E+00
   0.118E+03 0.927E-12 -.137E+04   -.124E+03 0.278E-14 0.138E+04   0.595E+01 -.123E-18 -.250E+01   -.965E-01 0.100E-12 -.284E+00
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 -----------------------------------------------------------------------------------------------
   0.752E+03 0.153E-10 -.288E+03   -.597E-12 -.221E-13 0.728E-11   -.729E+03 0.130E-17 0.369E+03   0.618E+00 0.233E-12 -.317E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
   -103.67642      0.00000     49.05974        -1.325839      0.000000      0.620508
    -97.05970      2.37830     48.15162        -0.275404     -0.000000      0.260626
    -96.00004      0.00000     45.42727        -0.023071      0.000000      0.095633
    -61.45633      0.00000     29.08117        -0.019515     -0.000000      0.096403
    -84.48547      0.00000     39.97857        -0.019241     -0.000000      0.095443
    -65.29452      0.00000     30.89740        -0.019133     -0.000000      0.095800
    -66.35417      2.37830     33.62175        -0.019143     -0.000000      0.095645
    -69.13271      0.00000     32.71364        -0.018857      0.000000      0.095508
    -70.19236      2.37830     35.43799        -0.019120      0.000000      0.095552
    -58.67779      2.37830     29.98929        -0.018750      0.000000      0.095407
    -93.22151      2.37830     46.33539        -0.033071      0.000000      0.102853
    -72.97090      0.00000     34.52987        -0.019140      0.000000      0.095635
    -74.03055      2.37830     37.25422        -0.018544     -0.000000      0.095221
    -88.32366      0.00000     41.79480        -0.018992      0.000000      0.095116
    -89.38332      2.37830     44.51916        -0.022973      0.000000      0.097001
    -76.80909      0.00000     36.34610        -0.018631      0.000000      0.095257
    -77.86874      2.37830     39.07045        -0.018170     -0.000000      0.095049
    -80.64728      0.00000     38.16234        -0.018427      0.000000      0.095218
    -81.70693      2.37830     40.88669        -0.019104     -0.000000      0.095355
    -92.16185      0.00000     43.61104        -0.020279     -0.000000      0.095949
    -57.61814      0.00000     27.26493        -0.019067     -0.000000      0.095417
    -62.51598      2.37830     31.80552        -0.019200      0.000000      0.095793
    -49.94176      0.00000     23.63247        -0.211177      0.000000      0.078791
    -43.32503      2.37830     22.72435        -1.374354      0.000000      0.640307
   -100.89789      2.37830     49.96786        -0.783319     -0.000000      0.164273
    -54.83960      2.37830     28.17305        -0.020811     -0.000000      0.097491
    -53.77995      0.00000     25.44870        -0.055786      0.000000      0.114621
    -85.54512      2.37830     42.70292        -0.018716     -0.000000      0.094704
    -47.16322      2.37830     24.54058        -0.082119     -0.000000      0.112370
    -51.00141      2.37830     26.35682        -0.019850     -0.000000      0.098322
    -99.83823      0.00000     47.24351        -0.067774      0.000000      0.111712
    -46.10357      0.00000     21.81623        -0.535126     -0.000000      0.504767
    -48.15067      2.37830     25.00784        -0.113977      0.000000     -0.459796
    -47.09102      0.00000     22.28349        -0.276054      0.000000     -0.487778
    -73.95835      0.00000     34.99713        -0.092422      0.000000     -0.463594
    -75.01800      2.37830     37.72148        -0.092792      0.000000     -0.463438
   -101.88533      2.37830     50.43512         0.284601     -0.000000     -0.476730
    -44.31248      2.37830     23.19161        -0.109615     -0.000000     -0.472982
    -77.79654      0.00000     36.81336        -0.092702      0.000000     -0.463510
    -78.85619      2.37830     39.53771        -0.092918     -0.000000     -0.463358
    -90.37076      2.37830     44.98642        -0.091698      0.000000     -0.462413
    -89.31111      0.00000     42.26207        -0.093238      0.000000     -0.463208
   -104.66387      0.00000     49.52700         0.389784      0.000000     -0.618703
   -100.82568      0.00000     47.71077        -0.072003     -0.000000     -0.452021
    -71.17981      2.37830     35.90525        -0.092480     -0.000000     -0.463587
    -98.04714      2.37830     48.61888        -0.180607      0.000000     -0.419779
    -55.82705      2.37830     28.64031        -0.093511      0.000000     -0.462347
    -96.98749      0.00000     45.89453        -0.102474      0.000000     -0.467174
    -54.76740      0.00000     25.91596        -0.094792      0.000000     -0.458638
    -58.60559      0.00000     27.73220        -0.094332      0.000000     -0.463436
    -59.66524      2.37830     30.45655        -0.092736      0.000000     -0.463633
    -85.47292      0.00000     40.44583        -0.092921      0.000000     -0.463467
    -81.63473      0.00000     38.62960        -0.092727      0.000000     -0.463429
    -62.44378      0.00000     29.54843        -0.091950      0.000000     -0.463673
    -63.50343      2.37830     32.27278        -0.092483     -0.000000     -0.463554
    -51.98886      2.37830     26.82408        -0.087126      0.000000     -0.466615
    -86.53257      2.37830     43.17018        -0.093954      0.000000     -0.463616
    -50.92921      0.00000     24.09973        -0.068608      0.000000     -0.478342
    -66.28197      0.00000     31.36466        -0.092740      0.000000     -0.463401
    -67.34162      2.37830     34.08901        -0.092597     -0.000000     -0.463552
    -94.20895      2.37830     46.80265        -0.074479      0.000000     -0.475157
    -93.14930      0.00000     44.07830        -0.089571      0.000000     -0.464424
    -70.12016      0.00000     33.18090        -0.092717      0.000000     -0.463512
    -82.69438      2.37830     41.35395        -0.092480      0.000000     -0.463537
    -94.95158      0.00000     44.93114         0.120389     -0.000000      0.364880
    -88.33485      2.37830     44.02302         0.117520      0.000000      0.365976
    -92.17304      2.37830     45.83926         0.117198      0.000000      0.359247
    -98.78977      0.00000     46.74737         0.154616      0.000000      0.355176
    -96.01123      2.37830     47.65549         0.384275      0.000000      0.247140
    -91.11339      0.00000     43.11491         0.112652      0.000000      0.366363
    -84.49666      2.37830     42.20679         0.112787     -0.000000      0.367350
    -69.14390      2.37830     34.94185         0.112108      0.000000      0.367992
    -80.65847      2.37830     40.39056         0.112896      0.000000      0.367269
    -45.05511      0.00000     21.32010         0.844986      0.000000      0.002129
    -42.27657      2.37830     22.22822         1.493286      0.000000     -0.270077
    -48.89330      0.00000     23.13633         0.343669      0.000000      0.320252
    -46.11476      2.37830     24.04445         0.167286     -0.000000      0.338818
    -52.73149      0.00000     24.95257         0.134717      0.000000      0.354946
    -49.95295      2.37830     25.86069         0.120509     -0.000000      0.379557
    -56.56968      0.00000     26.76880         0.115280      0.000000      0.367240
    -53.79114      2.37830     27.67692         0.111357     -0.000000      0.367162
    -60.40787      0.00000     28.58504         0.113403      0.000000      0.368991
    -57.62933      2.37830     29.49315         0.113267     -0.000000      0.368129
    -64.24606      0.00000     30.40127         0.112385      0.000000      0.368004
    -61.46752      2.37830     31.30939         0.112449      0.000000      0.368228
    -68.08425      0.00000     32.21750         0.112706      0.000000      0.368156
    -65.30571      2.37830     33.12562         0.112504     -0.000000      0.368146
    -71.92244      0.00000     34.03374         0.112165      0.000000      0.368117
   -102.62796      0.00000     48.56361         0.888997      0.000000      0.047270
    -75.76063      0.00000     35.84997         0.111974      0.000000      0.367999
    -72.98209      2.37830     36.75809         0.112266      0.000000      0.367838
    -79.59882      0.00000     37.66620         0.112261      0.000000      0.367802
    -76.82028      2.37830     38.57432         0.112063      0.000000      0.367817
    -83.43701      0.00000     39.48244         0.112939     -0.000000      0.367314
    -87.27520      0.00000     41.29867         0.113189      0.000000      0.367363
    -99.84942      2.37830     49.47172         0.502922      0.000000      0.332062
 -----------------------------------------------------------------------------------
    total drift:                               23.053479      0.000000     48.804641


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.51999055 eV

  energy  without entropy=     -642.51999055  energy(sigma->0) =     -642.51999055
 


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


    POTLOK:  cpu time      2.7820: real time      2.8016


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


 writing wavefunctions
     LOOP+:  cpu time   9673.1416: real time   9750.0557
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.194817;  320.000000 electrons
         Band energy:-0.384382E+04;  BLOECHL correction:   -0.004786

 total amount of memory used by VASP MPI-rank0  1051945. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     157768. kBytes
   fftplans  :     180265. kBytes
   grid      :     313657. kBytes
   one-center:         73. kBytes
   wavefun   :     370182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     9884.000
                            User time (sec):     9640.328
                          System time (sec):      243.671
                         Elapsed time (sec):     9962.832
  
                   Maximum memory used (kb):     1854100.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1627733
                          Major page faults:          121
                 Voluntary context switches:         1359
