 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  16:55:54
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = -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  0.699-  43 1.09  68 1.16
   2  0.500  0.250  0.686-  46 1.09  69 1.16
   3  0.000  0.000  0.646-  48 1.09  70 1.16
   4  0.000  0.500  0.407-  54 1.09  80 1.16
   5  0.000  0.500  0.566-  52 1.09  92 1.16
   6  0.000  0.000  0.433-  59 1.09  82 1.16
   7  0.500  0.250  0.473-  60 1.09  87 1.16
   8  0.000  0.500  0.460-  63 1.09  84 1.16
   9  0.500  0.750  0.500-  45 1.09  72 1.16
  10  0.500  0.250  0.420-  51 1.09  83 1.16
  11  0.500  0.750  0.659-  61 1.09  67 1.16
  12  0.000  0.000  0.487-  35 1.09  86 1.16
  13  0.500  0.250  0.526-  36 1.09  91 1.16
  14  0.000  0.000  0.593-  42 1.09  94 1.16
  15  0.500  0.250  0.633-  41 1.09  66 1.16
  16  0.000  0.500  0.513-  39 1.09  88 1.16
  17  0.500  0.750  0.553-  40 1.09  93 1.16
  18  0.000  0.000  0.540-  53 1.09  90 1.16
  19  0.500  0.250  0.579-  64 1.09  73 1.16
  20  0.000  0.500  0.619-  62 1.09  95 1.16
  21  0.000  0.000  0.380-  50 1.09  78 1.16
  22  0.500  0.750  0.447-  55 1.09  85 1.16
  23  0.000  0.000  0.327-  58 1.09  74 1.16
  24  0.500  0.250  0.314-  38 1.09  75 1.16
  25  0.500  0.750  0.712-  37 1.09  96 1.16
  26  0.500  0.750  0.394-  47 1.09  81 1.16
  27  0.000  0.500  0.354-  49 1.09  76 1.16
  28  0.500  0.750  0.606-  57 1.09  71 1.16
  29  0.500  0.750  0.340-  33 1.09  77 1.16
  30  0.500  0.250  0.367-  56 1.09  79 1.16
  31  0.000  0.500  0.672-  44 1.09  65 1.16
  32  0.000  0.500  0.726-  34 1.09  89 1.16
  33  0.500  0.750  0.354-  29 1.09
  34  0.000  0.500  0.739-  32 1.09
  35  0.000  0.000  0.500-  12 1.09
  36  0.500  0.250  0.540-  13 1.09
  37  0.500  0.750  0.726-  25 1.09
  38  0.500  0.250  0.328-  24 1.09
  39  0.000  0.500  0.527-  16 1.09
  40  0.500  0.750  0.567-  17 1.09
  41  0.500  0.250  0.646-  15 1.09
  42  0.000  0.000  0.606-  14 1.09
  43  0.000  0.000  0.713-   1 1.09
  44  0.000  0.500  0.686-  31 1.09
  45  0.500  0.750  0.513-   9 1.09
  46  0.500  0.250  0.699-   2 1.09
  47  0.500  0.750  0.407-  26 1.09
  48  0.000  0.000  0.660-   3 1.09
  49  0.000  0.500  0.367-  27 1.09
  50  0.000  0.000  0.394-  21 1.09
  51  0.500  0.250  0.434-  10 1.09
  52  0.000  0.500  0.580-   5 1.09
  53  0.000  0.000  0.553-  18 1.09
  54  0.000  0.500  0.421-   4 1.09
  55  0.500  0.750  0.460-  22 1.09
  56  0.500  0.250  0.381-  30 1.09
  57  0.500  0.750  0.620-  28 1.09
  58  0.000  0.000  0.341-  23 1.09
  59  0.000  0.000  0.447-   6 1.09
  60  0.500  0.250  0.487-   7 1.09
  61  0.500  0.750  0.673-  11 1.09
  62  0.000  0.500  0.633-  20 1.09
  63  0.000  0.500  0.474-   8 1.09
  64  0.500  0.250  0.593-  19 1.09
  65  0.000  0.500  0.658-  31 1.16
  66  0.500  0.250  0.618-  15 1.16
  67  0.500  0.750  0.645-  11 1.16
  68  0.000  0.000  0.685-   1 1.16
  69  0.500  0.250  0.671-   2 1.16
  70  0.000  0.000  0.631-   3 1.16
  71  0.500  0.750  0.592-  28 1.16
  72  0.500  0.750  0.485-   9 1.16
  73  0.500  0.250  0.565-  19 1.16
  74  0.000  0.000  0.313-  23 1.16
  75  0.500  0.250  0.299-  24 1.16
  76  0.000  0.500  0.339-  27 1.16
  77  0.500  0.750  0.326-  29 1.16
  78  0.000  0.000  0.366-  21 1.16
  79  0.500  0.250  0.352-  30 1.16
  80  0.000  0.500  0.392-   4 1.16
  81  0.500  0.750  0.379-  26 1.16
  82  0.000  0.000  0.419-   6 1.16
  83  0.500  0.250  0.406-  10 1.16
  84  0.000  0.500  0.445-   8 1.16
  85  0.500  0.750  0.432-  22 1.16
  86  0.000  0.000  0.472-  12 1.16
  87  0.500  0.250  0.459-   7 1.16
  88  0.000  0.500  0.499-  16 1.16
  89  0.000  0.500  0.711-  32 1.16
  90  0.000  0.000  0.525-  18 1.16
  91  0.500  0.250  0.512-  13 1.16
  92  0.000  0.500  0.552-   5 1.16
  93  0.500  0.750  0.538-  17 1.16
  94  0.000  0.000  0.578-  14 1.16
  95  0.000  0.500  0.605-  20 1.16
  96  0.500  0.750  0.698-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     7.0071043373
 COS(beta)  =    -0.0181398749
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.3241917808,  72.9869364484)


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 :    3055.6329

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.699029222
     0.500000000  0.250000000  0.685747735
     0.000000000  1.000000000  0.645903274
     0.000000000  0.500000000  0.406836509
     0.000000000  0.500000000  0.566214353
     0.000000000  1.000000000  0.433399483
     0.500000000  0.250000000  0.473243944
     0.000000000  0.500000000  0.459962457
     0.500000000  0.750000000  0.499806918
     0.500000000  0.250000000  0.420117996
     0.500000000  0.750000000  0.659184761
     0.000000000  1.000000000  0.486525431
     0.500000000  0.250000000  0.526369892
     0.000000000  1.000000000  0.592777327
     0.500000000  0.250000000  0.632621787
     0.000000000  0.500000000  0.513088405
     0.500000000  0.750000000  0.552932866
     0.000000000  1.000000000  0.539651379
     0.500000000  0.250000000  0.579495840
     0.000000000  0.500000000  0.619340300
     0.000000000  1.000000000  0.380273535
     0.500000000  0.750000000  0.446680970
     0.000000000  1.000000000  0.327147587
     0.500000000  0.250000000  0.313866101
     0.500000000  0.750000000  0.712310709
     0.500000000  0.750000000  0.393555022
     0.000000000  0.500000000  0.353710561
     0.500000000  0.750000000  0.606058813
     0.500000000  0.750000000  0.340429074
     0.500000000  0.250000000  0.366992048
     0.000000000  0.500000000  0.672466248
     0.000000000  0.500000000  0.725592196
     0.500000000  0.750000000  0.354096726
     0.000000000  0.500000000  0.739259847
     0.000000000  1.000000000  0.500193082
     0.500000000  0.250000000  0.540037543
     0.500000000  0.750000000  0.725978360
     0.500000000  0.250000000  0.327533752
     0.000000000  0.500000000  0.526756056
     0.500000000  0.750000000  0.566600517
     0.500000000  0.250000000  0.646289439
     0.000000000  1.000000000  0.606444978
     0.000000000  1.000000000  0.712696873
     0.000000000  0.500000000  0.686133899
     0.500000000  0.750000000  0.513474569
     0.500000000  0.250000000  0.699415386
     0.500000000  0.750000000  0.407222673
     0.000000000  1.000000000  0.659570926
     0.000000000  0.500000000  0.367378213
     0.000000000  1.000000000  0.393941187
     0.500000000  0.250000000  0.433785647
     0.000000000  0.500000000  0.579882004
     0.000000000  1.000000000  0.553319030
     0.000000000  0.500000000  0.420504160
     0.500000000  0.750000000  0.460348621
     0.500000000  0.250000000  0.380659700
     0.500000000  0.750000000  0.619726465
     0.000000000  1.000000000  0.340815239
     0.000000000  1.000000000  0.447067134
     0.500000000  0.250000000  0.486911595
     0.500000000  0.750000000  0.672852413
     0.000000000  0.500000000  0.633007952
     0.000000000  0.500000000  0.473630108
     0.500000000  0.250000000  0.593163491
     0.000000000  0.500000000  0.657954058
     0.500000000  0.250000000  0.618109597
     0.500000000  0.750000000  0.644672571
     0.000000000  1.000000000  0.684517032
     0.500000000  0.250000000  0.671235545
     0.000000000  1.000000000  0.631391084
     0.500000000  0.750000000  0.591546624
     0.500000000  0.750000000  0.485294728
     0.500000000  0.250000000  0.564983650
     0.000000000  1.000000000  0.312635398
     0.500000000  0.250000000  0.299353911
     0.000000000  0.500000000  0.339198371
     0.500000000  0.750000000  0.325916885
     0.000000000  1.000000000  0.365761345
     0.500000000  0.250000000  0.352479858
     0.000000000  0.500000000  0.392324319
     0.500000000  0.750000000  0.379042832
     0.000000000  1.000000000  0.418887293
     0.500000000  0.250000000  0.405605806
     0.000000000  0.500000000  0.445450267
     0.500000000  0.750000000  0.432168780
     0.000000000  1.000000000  0.472013241
     0.500000000  0.250000000  0.458731754
     0.000000000  0.500000000  0.498576215
     0.000000000  0.500000000  0.711080006
     0.000000000  1.000000000  0.525139189
     0.500000000  0.250000000  0.511857702
     0.000000000  0.500000000  0.551702163
     0.500000000  0.750000000  0.538420676
     0.000000000  1.000000000  0.578265137
     0.000000000  0.500000000  0.604828111
     0.500000000  0.750000000  0.697798519

  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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.013701082     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.013701082

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      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=  13838
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  784
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1568
   support grid    NGXF=    80 NGYF=  216 NGZF= 1568
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.61 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48195.51*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.83       214.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.771657  1.458221  8.101656  0.595455
  Thomas-Fermi vector in A             =   1.873122
 
 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 :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       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  0.69902922
   0.50000000  0.25000000  0.68574774
   0.00000000  0.00000000  0.64590327
   0.00000000  0.50000000  0.40683651
   0.00000000  0.50000000  0.56621435
   0.00000000  0.00000000  0.43339948
   0.50000000  0.25000000  0.47324394
   0.00000000  0.50000000  0.45996246
   0.50000000  0.75000000  0.49980692
   0.50000000  0.25000000  0.42011800
   0.50000000  0.75000000  0.65918476
   0.00000000  0.00000000  0.48652543
   0.50000000  0.25000000  0.52636989
   0.00000000  0.00000000  0.59277733
   0.50000000  0.25000000  0.63262179
   0.00000000  0.50000000  0.51308840
   0.50000000  0.75000000  0.55293287
   0.00000000  0.00000000  0.53965138
   0.50000000  0.25000000  0.57949584
   0.00000000  0.50000000  0.61934030
   0.00000000  0.00000000  0.38027354
   0.50000000  0.75000000  0.44668097
   0.00000000  0.00000000  0.32714759
   0.50000000  0.25000000  0.31386610
   0.50000000  0.75000000  0.71231071
   0.50000000  0.75000000  0.39355502
   0.00000000  0.50000000  0.35371056
   0.50000000  0.75000000  0.60605881
   0.50000000  0.75000000  0.34042907
   0.50000000  0.25000000  0.36699205
   0.00000000  0.50000000  0.67246625
   0.00000000  0.50000000  0.72559220
   0.50000000  0.75000000  0.35409673
   0.00000000  0.50000000  0.73925985
   0.00000000  0.00000000  0.50019308
   0.50000000  0.25000000  0.54003754
   0.50000000  0.75000000  0.72597836
   0.50000000  0.25000000  0.32753375
   0.00000000  0.50000000  0.52675606
   0.50000000  0.75000000  0.56660052
   0.50000000  0.25000000  0.64628944
   0.00000000  0.00000000  0.60644498
   0.00000000  0.00000000  0.71269687
   0.00000000  0.50000000  0.68613390
   0.50000000  0.75000000  0.51347457
   0.50000000  0.25000000  0.69941539
   0.50000000  0.75000000  0.40722267
   0.00000000  0.00000000  0.65957093
   0.00000000  0.50000000  0.36737821
   0.00000000  0.00000000  0.39394119
   0.50000000  0.25000000  0.43378565
   0.00000000  0.50000000  0.57988200
   0.00000000  0.00000000  0.55331903
   0.00000000  0.50000000  0.42050416
   0.50000000  0.75000000  0.46034862
   0.50000000  0.25000000  0.38065970
   0.50000000  0.75000000  0.61972646
   0.00000000  0.00000000  0.34081524
   0.00000000  0.00000000  0.44706713
   0.50000000  0.25000000  0.48691160
   0.50000000  0.75000000  0.67285241
   0.00000000  0.50000000  0.63300795
   0.00000000  0.50000000  0.47363011
   0.50000000  0.25000000  0.59316349
   0.00000000  0.50000000  0.65795406
   0.50000000  0.25000000  0.61810960
   0.50000000  0.75000000  0.64467257
   0.00000000  0.00000000  0.68451703
   0.50000000  0.25000000  0.67123555
   0.00000000  0.00000000  0.63139108
   0.50000000  0.75000000  0.59154662
   0.50000000  0.75000000  0.48529473
   0.50000000  0.25000000  0.56498365
   0.00000000  0.00000000  0.31263540
   0.50000000  0.25000000  0.29935391
   0.00000000  0.50000000  0.33919837
   0.50000000  0.75000000  0.32591688
   0.00000000  0.00000000  0.36576135
   0.50000000  0.25000000  0.35247986
   0.00000000  0.50000000  0.39232432
   0.50000000  0.75000000  0.37904283
   0.00000000  0.00000000  0.41888729
   0.50000000  0.25000000  0.40560581
   0.00000000  0.50000000  0.44545027
   0.50000000  0.75000000  0.43216878
   0.00000000  0.00000000  0.47201324
   0.50000000  0.25000000  0.45873175
   0.00000000  0.50000000  0.49857621
   0.00000000  0.50000000  0.71108001
   0.00000000  0.00000000  0.52513919
   0.50000000  0.25000000  0.51185770
   0.00000000  0.50000000  0.55170216
   0.50000000  0.75000000  0.53842068
   0.00000000  0.00000000  0.57826514
   0.00000000  0.50000000  0.60482811
   0.50000000  0.75000000  0.69779852
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-22.77278926 51.02000141
   2.00931503-19.73564650 50.05062637
   0.00000000-21.04206617 47.14250124
   0.00000000 -8.04488829 29.69375044
   0.00000000-13.23705755 41.32625097
   0.00000000-14.11917382 31.63250053
   2.00931503-12.81275414 34.54062566
   0.00000000 -9.77561138 33.57125062
   2.00931503 -8.46919170 36.47937575
   2.00931503-11.08203106 30.66312549
   2.00931503-13.66136096 48.11187628
   0.00000000-15.84989691 35.51000071
   2.00931503-14.54347723 38.41812584
   0.00000000-19.31134309 43.26500106
   2.00931503-18.00492341 46.17312619
   0.00000000-11.50633446 37.44875079
   2.00931503-10.19991479 40.35687593
   0.00000000-17.58062000 39.38750088
   2.00931503-16.27420032 42.29562602
   0.00000000-14.96778064 45.20375115
   0.00000000-12.38845074 27.75500035
   2.00931503 -6.73846861 32.60187557
   0.00000000-10.65772765 23.87750018
   2.00931503 -7.62058488 22.90812513
   2.00931503-15.39208405 51.98937646
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   2.00931503-11.93063787 44.23437610
   2.00931503 -3.27702243 24.84687522
   2.00931503 -9.35130797 26.78562531
   0.00000000-16.69850373 49.08125132
   0.00000000-18.42922682 52.95875150
   2.00931503 -3.72228356 25.84443521
   0.00000000-18.87448795 53.95631149
   0.00000000-16.29515804 36.50756070
   2.00931503-14.98873836 39.41568583
   2.00931503-15.83734518 52.98693645
   2.00931503 -8.06584601 23.90568512
   0.00000000-11.95159559 38.44631079
   2.00931503-10.64517591 41.35443592
   2.00931503-18.45018454 47.17068618
   0.00000000-19.75660422 44.26256105
   0.00000000-23.21805039 52.01756140
   0.00000000-17.14376486 50.07881132
   2.00931503 -8.91445283 37.47693574
   2.00931503-20.18090762 51.04818636
   2.00931503 -5.45300665 29.72193539
   0.00000000-21.48732730 48.14006123
   0.00000000 -6.75942633 26.81381026
   0.00000000-12.83371186 28.75256034
   2.00931503-11.52729219 31.66068548
   0.00000000-13.68231868 42.32381096
   0.00000000-18.02588113 40.38506087
   0.00000000 -8.49014942 30.69131043
   2.00931503 -7.18372974 33.59943557
   2.00931503 -9.79656910 27.78318530
   2.00931503-12.37589900 45.23193610
   0.00000000-11.10298878 24.87506017
   0.00000000-14.56443495 32.63006052
   2.00931503-13.25801527 35.53818565
   2.00931503-14.10662209 49.10943627
   0.00000000-15.41304177 46.20131114
   0.00000000-10.22087251 34.56881061
   2.00931503-16.71946145 43.29318601
   0.00000000-16.22572944 48.02205104
   2.00931503-17.53214912 45.11392591
   2.00931503-13.18858667 47.05267600
   0.00000000-22.30001498 49.96080113
   2.00931503-19.26287221 48.99142609
   0.00000000-20.56929189 46.08330096
   2.00931503-11.45786359 43.17517582
   2.00931503 -7.99641741 35.42017547
   2.00931503-15.80142603 41.23642573
   0.00000000-10.18495336 22.81829990
   2.00931503 -7.14781059 21.84892485
   0.00000000 -5.84139091 24.75704998
   2.00931503 -2.80424815 23.78767494
   0.00000000-11.91567645 26.69580007
   2.00931503 -8.87853368 25.72642503
   0.00000000 -7.57211400 28.63455016
   2.00931503 -4.53497123 27.66517512
   0.00000000-13.64639954 30.57330025
   2.00931503-10.60925677 29.60392520
   0.00000000 -9.30283709 32.51205034
   2.00931503 -6.26569432 31.54267529
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   0.00000000-11.03356018 36.38955051
   0.00000000-17.95645253 51.89955122
   0.00000000-17.10784571 38.32830060
   2.00931503-14.07070294 37.35892556
   0.00000000-12.76428327 40.26705069
   2.00931503 -9.72714050 39.29767565
   0.00000000-18.83856880 42.20580078
   0.00000000-14.49500635 44.14455087
   2.00931503-14.91930976 50.93017618
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  187253
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  187296
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  187506
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  187320
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  187296
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  187475
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  187233
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  187165
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  187442

 maximum and minimum number of plane-waves per node :     46947    46755

 maximum number of plane-waves:    187506
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  195
   IXMIN=  -10   IYMIN=  -25   IZMIN= -195


 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   766341. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     152964. kBytes
   fftplans  :      81983. kBytes
   grid      :     142373. kBytes
   one-center:         73. kBytes
   wavefun   :     358948. kBytes
 
     INWAV:  cpu time     16.7719: real time     81.3769
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =391
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 378879 points

 initial charge density was supplied:
 number of electron     320.0000005 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          964 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 9x 4x 1
 Maximum number of reciprocal cells 1x 2x13

    FEWALD:  cpu time      0.0051: real time      0.0051


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




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


    POTLOK:  cpu time      1.2930: real time      1.4269
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time    229.1619: real time    231.1772
 BZINTS: Fermi energy:   -4.268838;  320.000000 electrons
         Band energy:-0.384235E+04;  BLOECHL correction:   -0.001385
       DOS:  cpu time      0.0241: real time      0.3308
    CHARGE:  cpu time      6.3747: real time      6.4280
    MIXING:  cpu time      0.0443: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time    236.9060: real time    239.4156

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.6327853E+03  (-0.2543099E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3790838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848295     -1.900513 electrons x Angstroem
 Tr[quadrupol]     -3845.695965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149564 eV
 added-field ion interaction         43.627779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44289E-01    rms(broyden)= 0.44289E-01
  rms(prec ) = 0.59094E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67994508
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.61317941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69597554
  PAW double counting   =     28822.08007308   -28888.53067427
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.35142489
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78534818 eV

  energy without entropy =     -632.78534818  energy(sigma->0) =     -632.78534818


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




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


    POTLOK:  cpu time      1.3169: real time      1.6519
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time    283.2361: real time    285.6489
 BZINTS: Fermi energy:   -4.423895;  320.000000 electrons
         Band energy:-0.384371E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0302
    CHARGE:  cpu time      6.4242: real time      6.4673
    MIXING:  cpu time      0.0405: real time      0.0410
    --------------------------------------------
      LOOP:  cpu time    291.0327: real time    293.8471

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.2023338E+00  (-0.3258888E-01)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4358826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.825437     -1.849304 electrons x Angstroem
 Tr[quadrupol]     -3845.510516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141612 eV
 added-field ion interaction         42.452224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22295E+00    rms(broyden)= 0.22294E+00
  rms(prec ) = 0.29030E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1588
  0.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.51234078
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447937.19422776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.59662691
  PAW double counting   =     28815.78515906   -28882.22788361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.71363404
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.98768197 eV

  energy without entropy =     -632.98768197  energy(sigma->0) =     -632.98768197


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




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


    POTLOK:  cpu time      1.2820: real time      1.3525
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    280.9409: real time    283.3146
 BZINTS: Fermi energy:   -4.291592;  320.000000 electrons
         Band energy:-0.384234E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0092: real time      0.0318
    CHARGE:  cpu time      6.3556: real time      6.4081
    MIXING:  cpu time      0.0424: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time    288.6376: real time    291.1572

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.1800684E+00  (-0.2027975E-02)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4044287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.843415     -1.889582 electrons x Angstroem
 Tr[quadrupol]     -3845.655873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147848 eV
 added-field ion interaction         43.376842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10504E+00    rms(broyden)= 0.10504E+00
  rms(prec ) = 0.13865E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1864
  0.1864  0.1864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.43072329
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.39742751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69280010
  PAW double counting   =     28821.35192596   -28887.80361260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.33595947
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80761353 eV

  energy without entropy =     -632.80761353  energy(sigma->0) =     -632.80761353


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




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


    POTLOK:  cpu time      1.2718: real time      1.6779
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    239.0375: real time    242.8822
 BZINTS: Fermi energy:   -4.274441;  320.000000 electrons
         Band energy:-0.384243E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0105: real time      0.0329
    CHARGE:  cpu time      6.3978: real time      6.4377
    MIXING:  cpu time      0.0420: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time    246.7671: real time    251.0805

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) : 0.1463452E-01  (-0.2859665E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4043004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.845691     -1.894681 electrons x Angstroem
 Tr[quadrupol]     -3845.672211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148647 eV
 added-field ion interaction         43.493891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99953E-01    rms(broyden)= 0.99953E-01
  rms(prec ) = 0.13464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1894
  0.2178  0.2178  0.1327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.54697315
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.40639135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69137407
  PAW double counting   =     28821.55910475   -28888.01006292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.42791340
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79297901 eV

  energy without entropy =     -632.79297901  energy(sigma->0) =     -632.79297901


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




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


    POTLOK:  cpu time      1.2700: real time      1.6258
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    214.7203: real time    216.5592
 BZINTS: Fermi energy:   -4.277773;  320.000000 electrons
         Band energy:-0.384241E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0111: real time      0.0341
    CHARGE:  cpu time      6.3398: real time      6.3952
    MIXING:  cpu time      0.0423: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time    222.3910: real time    224.6645

 eigenvalue-minimisations  :  4028
 total energy-change (2. order) :-0.2718702E-02  (-0.3086618E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4043148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.845221     -1.893628 electrons x Angstroem
 Tr[quadrupol]     -3845.669448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148482 eV
 added-field ion interaction         43.469733 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10018E+00    rms(broyden)= 0.10018E+00
  rms(prec ) = 0.13485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1547
  0.2154  0.2154  0.0939  0.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.52298068
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.40460386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69130306
  PAW double counting   =     28821.50174918   -28887.95282103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.40824243
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79569771 eV

  energy without entropy =     -632.79569771  energy(sigma->0) =     -632.79569771


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




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


    POTLOK:  cpu time      1.2678: real time      1.6442
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    233.5943: real time    235.5478
 BZINTS: Fermi energy:   -4.272025;  320.000000 electrons
         Band energy:-0.384243E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0114: real time      0.0340
    CHARGE:  cpu time      6.7373: real time      6.7829
    MIXING:  cpu time      0.0458: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    241.6641: real time    244.0626

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) : 0.4481487E-02  (-0.4737325E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4040958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.846091     -1.895577 electrons x Angstroem
 Tr[quadrupol]     -3845.675833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148788 eV
 added-field ion interaction         43.514471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99798E-01    rms(broyden)= 0.99798E-01
  rms(prec ) = 0.13452E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4038
  0.6214  0.6214  0.2937  0.2937  0.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.56741233
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.42588241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69167952
  PAW double counting   =     28821.57072625   -28888.02163624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.42745236
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79121622 eV

  energy without entropy =     -632.79121622  energy(sigma->0) =     -632.79121622


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




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


    POTLOK:  cpu time      1.2858: real time      1.6744
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    280.3751: real time    282.7107
 BZINTS: Fermi energy:   -4.270407;  320.000000 electrons
         Band energy:-0.384255E+04;  BLOECHL correction:   -0.004696
       DOS:  cpu time      0.0225: real time      0.0450
    CHARGE:  cpu time      6.4159: real time      6.4685
    MIXING:  cpu time      0.0448: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time    288.1520: real time    290.9516

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) :-0.6139573E-02  (-0.1934391E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3637177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849995     -1.904323 electrons x Angstroem
 Tr[quadrupol]     -3845.705809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150164 eV
 added-field ion interaction         43.715234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17094E+00    rms(broyden)= 0.17093E+00
  rms(prec ) = 0.22483E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3364
  0.5655  0.5655  0.2841  0.2841  0.2089  0.1105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.76679919
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.51123027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69164776
  PAW double counting   =     28821.67671183   -28888.12647815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.54874285
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79735580 eV

  energy without entropy =     -632.79735580  energy(sigma->0) =     -632.79735580


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




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


    POTLOK:  cpu time      1.2819: real time      2.4251
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    213.7573: real time    215.5639
 BZINTS: Fermi energy:   -4.267847;  320.000000 electrons
         Band energy:-0.384251E+04;  BLOECHL correction:   -0.004770
       DOS:  cpu time      0.0217: real time      0.0440
    CHARGE:  cpu time      6.4531: real time      6.5007
    MIXING:  cpu time      0.0445: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    221.5659: real time    224.5859

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.1117573E-02  (-0.1934882E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3624303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.850291     -1.904987 electrons x Angstroem
 Tr[quadrupol]     -3845.706142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150269 eV
 added-field ion interaction         43.730484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18103E+00    rms(broyden)= 0.18103E+00
  rms(prec ) = 0.23737E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2994
  0.5216  0.5216  0.2981  0.2981  0.2142  0.1211  0.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.78194455
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.56566180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69403513
  PAW double counting   =     28821.85549893   -28888.30565729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.51256959
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79847337 eV

  energy without entropy =     -632.79847337  energy(sigma->0) =     -632.79847337


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




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


    POTLOK:  cpu time      1.2914: real time      1.3096
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time    195.0194: real time    196.6019
 BZINTS: Fermi energy:   -4.268257;  320.000000 electrons
         Band energy:-0.384245E+04;  BLOECHL correction:   -0.003942
       DOS:  cpu time      0.0226: real time      0.0453
    CHARGE:  cpu time      6.4342: real time      6.4777
    MIXING:  cpu time      0.0462: real time      0.0464
    --------------------------------------------
      LOOP:  cpu time    202.8224: real time    204.4897

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4673380E-02  (-0.7608558E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3674347 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849785     -1.903852 electrons x Angstroem
 Tr[quadrupol]     -3845.704886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150090 eV
 added-field ion interaction         43.704434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13631E+00    rms(broyden)= 0.13631E+00
  rms(prec ) = 0.18095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2934
  0.3280  0.3280  0.3477  0.3477  0.4189  0.2818  0.1822  0.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.75607424
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.59908928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69488461
  PAW double counting   =     28821.97214449   -28888.42263125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.44911950
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79379999 eV

  energy without entropy =     -632.79379999  energy(sigma->0) =     -632.79379999


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




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


    POTLOK:  cpu time      1.2922: real time      1.3114
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time    211.6488: real time    213.3842
 BZINTS: Fermi energy:   -4.269284;  320.000000 electrons
         Band energy:-0.384238E+04;  BLOECHL correction:   -0.003143
       DOS:  cpu time      0.0225: real time      0.0473
    CHARGE:  cpu time      6.4352: real time      6.4879
    MIXING:  cpu time      0.0469: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time    219.4535: real time    221.2859

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.3617034E-02  (-0.1790488E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3719768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849231     -1.902611 electrons x Angstroem
 Tr[quadrupol]     -3845.703304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149894 eV
 added-field ion interaction         43.675941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10122E+00    rms(broyden)= 0.10122E+00
  rms(prec ) = 0.13546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3265
  0.5899  0.3358  0.3358  0.4401  0.4401  0.2577  0.2577  0.1406  0.1406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.72777627
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.63161608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69473774
  PAW double counting   =     28822.00097486   -28888.45202401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.38396843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79018295 eV

  energy without entropy =     -632.79018295  energy(sigma->0) =     -632.79018295


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




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


    POTLOK:  cpu time      1.2876: real time      1.2967
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    226.4479: real time    228.3048
 BZINTS: Fermi energy:   -4.269793;  320.000000 electrons
         Band energy:-0.384232E+04;  BLOECHL correction:   -0.001651
       DOS:  cpu time      0.0232: real time      0.0458
    CHARGE:  cpu time      6.3831: real time      6.4288
    MIXING:  cpu time      0.0486: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time    234.2017: real time    236.1363

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.4247233E-02  (-0.2077375E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3779059 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848545     -1.901073 electrons x Angstroem
 Tr[quadrupol]     -3845.699850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149652 eV
 added-field ion interaction         43.640639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53973E-01    rms(broyden)= 0.53972E-01
  rms(prec ) = 0.73352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3951
  1.2133  0.3586  0.3586  0.4352  0.4352  0.2996  0.2996  0.2589  0.1461  0.1461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.69271639
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.65574624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69528526
  PAW double counting   =     28821.99975593   -28888.45134230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.32054145
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78593572 eV

  energy without entropy =     -632.78593572  energy(sigma->0) =     -632.78593572


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




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


    POTLOK:  cpu time      1.2758: real time      1.2954
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    215.6716: real time    217.4706
 BZINTS: Fermi energy:   -4.269516;  320.000000 electrons
         Band energy:-0.384236E+04;  BLOECHL correction:   -0.001263
       DOS:  cpu time      0.0223: real time      0.0448
    CHARGE:  cpu time      6.4411: real time      6.4831
    MIXING:  cpu time      0.0501: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time    223.4722: real time    225.3558

 eigenvalue-minimisations  :  4028
 total energy-change (2. order) : 0.2760016E-03  (-0.2671802E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3942970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847898     -1.899625 electrons x Angstroem
 Tr[quadrupol]     -3845.692060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149424 eV
 added-field ion interaction         43.607382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40707E-01    rms(broyden)= 0.40705E-01
  rms(prec ) = 0.52694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3672
  0.7137  0.7137  0.3587  0.3587  0.4147  0.4147  0.2740  0.2740  0.2238  0.1464
  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.65968740
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.58416856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69449603
  PAW double counting   =     28821.88183841   -28888.33328276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.35816694
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78565972 eV

  energy without entropy =     -632.78565972  energy(sigma->0) =     -632.78565972


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




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


    POTLOK:  cpu time      1.2741: real time      1.2934
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    189.3954: real time    190.9666
 BZINTS: Fermi energy:   -4.268327;  320.000000 electrons
         Band energy:-0.384234E+04;  BLOECHL correction:   -0.001197
       DOS:  cpu time      0.0225: real time      0.6550
    CHARGE:  cpu time      6.3912: real time      6.4402
    MIXING:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time    197.1433: real time    199.4156

 eigenvalue-minimisations  :  3404
 total energy-change (2. order) : 0.1524660E-03  (-0.4232017E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3950209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847818     -1.899446 electrons x Angstroem
 Tr[quadrupol]     -3845.690910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149396 eV
 added-field ion interaction         43.603277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42776E-01    rms(broyden)= 0.42775E-01
  rms(prec ) = 0.56961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3515
  0.6605  0.6605  0.3549  0.3549  0.4612  0.4612  0.2772  0.2772  0.2331  0.1464
  0.1464  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.65561068
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.60058623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69544895
  PAW double counting   =     28822.00563152   -28888.45699717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.33855169
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78550725 eV

  energy without entropy =     -632.78550725  energy(sigma->0) =     -632.78550725


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




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


    POTLOK:  cpu time      1.2666: real time      1.3982
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    185.6888: real time    187.2369
 BZINTS: Fermi energy:   -4.268068;  320.000000 electrons
         Band energy:-0.384233E+04;  BLOECHL correction:   -0.001154
       DOS:  cpu time      0.0231: real time      0.0263
    CHARGE:  cpu time      6.4535: real time      6.4945
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time    193.4944: real time    195.2186

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.2049229E-04  (-0.1029080E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3953064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847809     -1.899426 electrons x Angstroem
 Tr[quadrupol]     -3845.690812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149393 eV
 added-field ion interaction         43.602831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44247E-01    rms(broyden)= 0.44247E-01
  rms(prec ) = 0.59201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3534
  0.6362  0.6362  0.4952  0.4952  0.3578  0.3578  0.2636  0.2636  0.2792  0.2792
  0.2380  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.65516810
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.60584128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69566583
  PAW double counting   =     28822.01959122   -28888.47095001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.33305731
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78548676 eV

  energy without entropy =     -632.78548676  energy(sigma->0) =     -632.78548676


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




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


    POTLOK:  cpu time      1.2809: real time      1.2931
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    204.8008: real time    206.5947
 BZINTS: Fermi energy:   -4.268354;  320.000000 electrons
         Band energy:-0.384232E+04;  BLOECHL correction:   -0.001350
       DOS:  cpu time      0.0236: real time      0.3267
    CHARGE:  cpu time      6.3835: real time      6.4268
    MIXING:  cpu time      0.0556: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time    212.5546: real time    214.7077

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) : 0.1184112E-03  (-0.1015378E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3934084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848025     -1.899910 electrons x Angstroem
 Tr[quadrupol]     -3845.691875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149469 eV
 added-field ion interaction         43.613921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35517E-01    rms(broyden)= 0.35517E-01
  rms(prec ) = 0.46353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4254
  0.8646  0.8646  0.3603  0.3603  0.5262  0.5262  0.4477  0.4477  0.4718  0.2746
  0.2746  0.2442  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66618171
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.62919407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69651959
  PAW double counting   =     28822.08809032   -28888.53939156
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.32151102
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78536835 eV

  energy without entropy =     -632.78536835  energy(sigma->0) =     -632.78536835


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




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


    POTLOK:  cpu time      1.2646: real time      1.9443
    SETDIJ:  cpu time      0.0077: real time      0.0080
     EDDAV:  cpu time    214.2530: real time    216.0670
 BZINTS: Fermi energy:   -4.266936;  320.000000 electrons
         Band energy:-0.384227E+04;  BLOECHL correction:   -0.001518
       DOS:  cpu time      0.0227: real time      0.1468
    CHARGE:  cpu time      6.4566: real time      6.5052
    MIXING:  cpu time      0.0598: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time    222.0644: real time    224.7314

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1316445E-03  (-0.7449278E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3923146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848225     -1.900357 electrons x Angstroem
 Tr[quadrupol]     -3845.694582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149539 eV
 added-field ion interaction         43.624183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42673E-01    rms(broyden)= 0.42673E-01
  rms(prec ) = 0.54475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3941
  0.7999  0.7999  0.3602  0.3602  0.4945  0.4945  0.4665  0.4665  0.3718  0.2732
  0.2732  0.2531  0.1464  0.1464  0.2052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67637306
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.69372627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69796564
  PAW double counting   =     28822.23705541   -28888.68810931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.26899521
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78549999 eV

  energy without entropy =     -632.78549999  energy(sigma->0) =     -632.78549999


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




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


    POTLOK:  cpu time      1.2754: real time      1.2943
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    182.3931: real time    183.8859
 BZINTS: Fermi energy:   -4.266595;  320.000000 electrons
         Band energy:-0.384228E+04;  BLOECHL correction:   -0.001290
       DOS:  cpu time      0.0223: real time      0.0451
    CHARGE:  cpu time      6.3794: real time      6.4251
    MIXING:  cpu time      0.0605: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time    190.1397: real time    191.7204

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1004860E-03  (-0.1657931E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3941057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848068     -1.900006 electrons x Angstroem
 Tr[quadrupol]     -3845.692998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149484 eV
 added-field ion interaction         43.616141 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53060E-01    rms(broyden)= 0.53060E-01
  rms(prec ) = 0.68635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3908
  0.7602  0.7602  0.3604  0.3604  0.5170  0.5170  0.4888  0.4888  0.4377  0.2744
  0.2744  0.2443  0.1464  0.1464  0.2384  0.2384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66838632
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.67506396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69757347
  PAW double counting   =     28822.19297578   -28888.64410173
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.27930707
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78560048 eV

  energy without entropy =     -632.78560048  energy(sigma->0) =     -632.78560048


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




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


    POTLOK:  cpu time      1.2842: real time      1.2918
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    210.7772: real time    212.4955
 BZINTS: Fermi energy:   -4.267712;  320.000000 electrons
         Band energy:-0.384231E+04;  BLOECHL correction:   -0.001609
       DOS:  cpu time      0.0219: real time      0.0445
    CHARGE:  cpu time      6.4570: real time      6.4970
    MIXING:  cpu time      0.0628: real time      0.0632
    --------------------------------------------
      LOOP:  cpu time    218.6138: real time    220.4026

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.1162585E-03  (-0.1496167E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3917983 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848270     -1.900458 electrons x Angstroem
 Tr[quadrupol]     -3845.693177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149555 eV
 added-field ion interaction         43.626518 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36976E-01    rms(broyden)= 0.36976E-01
  rms(prec ) = 0.47319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3829
  0.7519  0.7519  0.3607  0.3607  0.5080  0.5080  0.4868  0.4868  0.2884  0.2884
  0.4114  0.2743  0.2743  0.1464  0.1464  0.2477  0.2178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67869246
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.65058045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69688278
  PAW double counting   =     28822.17933973   -28888.63049911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.31325632
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78548422 eV

  energy without entropy =     -632.78548422  energy(sigma->0) =     -632.78548422


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




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


    POTLOK:  cpu time      1.2661: real time      1.6135
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    181.6374: real time    183.1614
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.267940;  319.978183 electrons
         Band energy:-0.384221E+04;  BLOECHL correction:   -0.001702
       DOS:  cpu time      0.0168: real time      0.0394
    CHARGE:  cpu time      6.3931: real time      6.4389
    MIXING:  cpu time      0.0652: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time    189.3861: real time    191.3264

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) : 0.1569611E-04  (-0.3528598E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3907055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848352     -1.900641 electrons x Angstroem
 Tr[quadrupol]     -3845.694645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149584 eV
 added-field ion interaction         43.630718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29599E-01    rms(broyden)= 0.29599E-01
  rms(prec ) = 0.37281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4230
  0.7715  0.7715  0.6064  0.6064  0.3591  0.3591  0.4825  0.4825  0.4281  0.4281
  0.4642  0.3827  0.3827  0.2759  0.2759  0.2438  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.68286343
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.66890990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69715932
  PAW double counting   =     28822.18799601   -28888.63909459
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.29941948
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78546853 eV

  energy without entropy =     -632.78546853  energy(sigma->0) =     -632.78546853


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




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


    POTLOK:  cpu time      1.2760: real time      1.2957
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time    210.9895: real time    212.7185
 BZINTS: Fermi energy:   -4.268813;  320.000000 electrons
         Band energy:-0.384237E+04;  BLOECHL correction:   -0.001814
       DOS:  cpu time      0.0223: real time      0.0450
    CHARGE:  cpu time      6.4922: real time      6.5372
    MIXING:  cpu time      0.0685: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time    218.8581: real time    220.6749

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.2408081E-03  (-0.1590935E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3804169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848460     -1.900884 electrons x Angstroem
 Tr[quadrupol]     -3845.690675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149622 eV
 added-field ion interaction         43.636298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33581E-01    rms(broyden)= 0.33580E-01
  rms(prec ) = 0.45859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  0.7722  0.7722  0.8609  0.8609  0.3593  0.3593  0.5635  0.5635  0.5450  0.5450
  0.4552  0.4552  0.4049  0.4049  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.68840548
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.60413709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69663606
  PAW double counting   =     28822.20190663   -28888.65308324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.36937387
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78570933 eV

  energy without entropy =     -632.78570933  energy(sigma->0) =     -632.78570933


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




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


    POTLOK:  cpu time      1.2823: real time      1.2920
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time    187.8549: real time    189.3987
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.268166;  319.989504 electrons
         Band energy:-0.384234E+04;  BLOECHL correction:   -0.001479
       DOS:  cpu time      0.0171: real time      0.0308
    CHARGE:  cpu time      6.4037: real time      6.4480
    MIXING:  cpu time      0.0718: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time    195.6411: real time    197.2531

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.2665337E-03  (-0.2378118E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3926094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848022     -1.899903 electrons x Angstroem
 Tr[quadrupol]     -3845.686510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149468 eV
 added-field ion interaction         43.613778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37558E-01    rms(broyden)= 0.37557E-01
  rms(prec ) = 0.49411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.8772  0.8772  0.9615  0.9615  0.3593  0.3593  0.4893  0.4893  0.4037  0.4037
  0.5026  0.5026  0.5206  0.5206  0.4832  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66603964
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.56320896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69604048
  PAW double counting   =     28822.10654674   -28888.55766725
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.38713015
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78544280 eV

  energy without entropy =     -632.78544280  energy(sigma->0) =     -632.78544280


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




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


    POTLOK:  cpu time      1.2835: real time      1.2924
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    181.8900: real time    183.4787
 BZINTS: Fermi energy:   -4.268800;  320.000000 electrons
         Band energy:-0.384245E+04;  BLOECHL correction:   -0.001343
       DOS:  cpu time      0.0239: real time      0.4059
    CHARGE:  cpu time      6.4347: real time      6.4907
    MIXING:  cpu time      0.0730: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time    189.7165: real time    191.7525

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.2176292E-03  (-0.1022921E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3934357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848024     -1.899906 electrons x Angstroem
 Tr[quadrupol]     -3845.682418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149468 eV
 added-field ion interaction         43.613848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33895E-01    rms(broyden)= 0.33895E-01
  rms(prec ) = 0.45142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5306
  1.2163  1.2163  0.8440  0.8440  0.7719  0.7719  0.3593  0.3593  0.5341  0.5341
  0.4788  0.4788  0.4091  0.4091  0.4133  0.4133  0.2757  0.2757  0.2437  0.1464
  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66610983
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.50215521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69567030
  PAW double counting   =     28822.06516932   -28888.51623095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.44772515
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78522517 eV

  energy without entropy =     -632.78522517  energy(sigma->0) =     -632.78522517


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




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


    POTLOK:  cpu time      1.2874: real time      1.3067
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    193.4018: real time    194.9783
 BZINTS: Fermi energy:   -4.268530;  320.000000 electrons
         Band energy:-0.384246E+04;  BLOECHL correction:   -0.001501
       DOS:  cpu time      0.0224: real time      0.0348
    CHARGE:  cpu time      6.3801: real time      6.4249
    MIXING:  cpu time      0.0776: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    201.1770: real time    202.8304

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.5551883E-03  (-0.1318707E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3779952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848510     -1.900996 electrons x Angstroem
 Tr[quadrupol]     -3845.684206

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149640 eV
 added-field ion interaction         43.638861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51194E-01    rms(broyden)= 0.51193E-01
  rms(prec ) = 0.68834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5215
  1.1951  1.1951  0.8482  0.8482  0.9921  0.3593  0.3593  0.5520  0.5520  0.4942
  0.4942  0.4061  0.4061  0.4293  0.4293  0.4757  0.2757  0.2757  0.3498  0.2437
  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.69095067
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.51297969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69624257
  PAW double counting   =     28822.11608387   -28888.56688556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.46312891
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78578036 eV

  energy without entropy =     -632.78578036  energy(sigma->0) =     -632.78578036


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




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


    POTLOK:  cpu time      1.2853: real time      1.2943
    SETDIJ:  cpu time      0.0121: real time      0.0125
     EDDAV:  cpu time    186.7076: real time    188.3104
 BZINTS: Fermi energy:   -4.269136;  320.000000 electrons
         Band energy:-0.384245E+04;  BLOECHL correction:   -0.001550
       DOS:  cpu time      0.0227: real time      0.0365
    CHARGE:  cpu time      6.4478: real time      6.4910
    MIXING:  cpu time      0.0797: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    194.5552: real time    196.2248

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) : 0.4890554E-03  (-0.1205565E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3802290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848188     -1.900274 electrons x Angstroem
 Tr[quadrupol]     -3845.681986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149526 eV
 added-field ion interaction         43.622293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36570E-01    rms(broyden)= 0.36570E-01
  rms(prec ) = 0.49345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  1.2399  1.2399  0.8623  0.8623  0.8524  0.8524  0.8582  0.3593  0.3593  0.4729
  0.4729  0.4018  0.4018  0.5594  0.5000  0.5000  0.3549  0.3549  0.2757  0.2757
  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67449617
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.50762781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69619060
  PAW double counting   =     28822.04497265   -28888.49578025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.45147936
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78529130 eV

  energy without entropy =     -632.78529130  energy(sigma->0) =     -632.78529130


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




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


    POTLOK:  cpu time      1.2781: real time      1.2965
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    206.2155: real time    207.8820
 BZINTS: Fermi energy:   -4.268127;  320.000000 electrons
         Band energy:-0.384245E+04;  BLOECHL correction:   -0.001121
       DOS:  cpu time      0.0237: real time      0.0466
    CHARGE:  cpu time      6.3687: real time      6.4177
    MIXING:  cpu time      0.0843: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time    213.9799: real time    215.7371

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.1163407E-03  (-0.8606792E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3950701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847887     -1.899600 electrons x Angstroem
 Tr[quadrupol]     -3845.679061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149420 eV
 added-field ion interaction         43.606815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42065E-01    rms(broyden)= 0.42064E-01
  rms(prec ) = 0.57161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  1.2613  1.2613  0.8641  0.8641  1.0119  1.0119  0.8764  0.3593  0.3593  0.5439
  0.5439  0.4713  0.4713  0.4025  0.4025  0.4661  0.4661  0.3550  0.3550  0.2757
  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.65912425
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.49015766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69619758
  PAW double counting   =     28822.01372302   -28888.46451215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.45348669
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78517496 eV

  energy without entropy =     -632.78517496  energy(sigma->0) =     -632.78517496


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




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


    POTLOK:  cpu time      1.5061: real time      1.5256
    SETDIJ:  cpu time      0.0316: real time      0.0317
     EDDAV:  cpu time    183.1748: real time    184.7009
 BZINTS: Fermi energy:   -4.268881;  320.000000 electrons
         Band energy:-0.384245E+04;  BLOECHL correction:   -0.001490
       DOS:  cpu time      0.0222: real time      0.0450
    CHARGE:  cpu time      6.4294: real time      6.4796
    MIXING:  cpu time      0.0883: real time      0.0887
    --------------------------------------------
      LOOP:  cpu time    191.2524: real time    192.8714

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1913281E-03  (-0.8026792E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3794502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848289     -1.900500 electrons x Angstroem
 Tr[quadrupol]     -3845.681578

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149561 eV
 added-field ion interaction         43.627471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41296E-01    rms(broyden)= 0.41296E-01
  rms(prec ) = 0.55748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  1.2733  1.2733  1.2173  1.2173  0.8653  0.8653  1.0214  0.3593  0.3593  0.4731
  0.4731  0.4025  0.4025  0.6106  0.6106  0.5595  0.5020  0.5020  0.3552  0.3552
  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67963862
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.51039717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69646974
  PAW double counting   =     28822.05887689   -28888.50957716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.45431390
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78536629 eV

  energy without entropy =     -632.78536629  energy(sigma->0) =     -632.78536629


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




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


    POTLOK:  cpu time      1.2869: real time      1.2943
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    176.7611: real time    178.6008
 BZINTS: Fermi energy:   -4.268739;  320.000000 electrons
         Band energy:-0.384246E+04;  BLOECHL correction:   -0.001318
       DOS:  cpu time      0.0237: real time      0.0468
    CHARGE:  cpu time      6.3617: real time      6.4107
    MIXING:  cpu time      0.0917: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time    184.5343: real time    186.4541

 eigenvalue-minimisations  :  3108
 total energy-change (2. order) : 0.1729503E-03  (-0.8725915E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3932110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848004     -1.899862 electrons x Angstroem
 Tr[quadrupol]     -3845.678822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149461 eV
 added-field ion interaction         43.612835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32790E-01    rms(broyden)= 0.32789E-01
  rms(prec ) = 0.43661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6125
  1.5559  1.5559  1.2070  1.2070  0.8666  0.8666  0.9830  0.3593  0.3593  0.6253
  0.6253  0.6017  0.6017  0.4722  0.4722  0.4024  0.4024  0.4801  0.4801  0.3566
  0.3566  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66510330
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.48881630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69612864
  PAW double counting   =     28822.01005806   -28888.46077784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.46082589
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78519334 eV

  energy without entropy =     -632.78519334  energy(sigma->0) =     -632.78519334


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




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


    POTLOK:  cpu time      1.2836: real time      1.2946
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    165.0764: real time    166.4320
 BZINTS: Fermi energy:   -4.269116;  320.000000 electrons
         Band energy:-0.384246E+04;  BLOECHL correction:   -0.001516
       DOS:  cpu time      0.0231: real time      0.0429
    CHARGE:  cpu time      6.4417: real time      6.4825
    MIXING:  cpu time      0.0945: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time    172.9284: real time    174.3560

 eigenvalue-minimisations  :  2828
 total energy-change (2. order) :-0.1153917E-03  (-0.4437135E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3799056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848231     -1.900370 electrons x Angstroem
 Tr[quadrupol]     -3845.679736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149541 eV
 added-field ion interaction         43.624496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38183E-01    rms(broyden)= 0.38182E-01
  rms(prec ) = 0.51669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6358
  1.7455  1.7455  1.2052  1.2052  0.8668  0.8668  0.9495  0.7638  0.7638  0.7767
  0.3593  0.3593  0.4720  0.4720  0.4024  0.4024  0.6022  0.4928  0.4928  0.3566
  0.3566  0.4203  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67668429
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.49896020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69633378
  PAW double counting   =     28822.05672931   -28888.50737915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.46265346
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78530873 eV

  energy without entropy =     -632.78530873  energy(sigma->0) =     -632.78530873


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




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


    POTLOK:  cpu time      1.2789: real time      1.2974
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    168.0001: real time    169.3959
 BZINTS: Fermi energy:   -4.268594;  320.000000 electrons
         Band energy:-0.384247E+04;  BLOECHL correction:   -0.001250
       DOS:  cpu time      0.0227: real time      0.0350
    CHARGE:  cpu time      6.3618: real time      6.4023
    MIXING:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time    175.7708: real time    177.2384

 eigenvalue-minimisations  :  2884
 total energy-change (2. order) : 0.1287300E-03  (-0.4457644E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3938042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847967     -1.899779 electrons x Angstroem
 Tr[quadrupol]     -3845.676705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149448 eV
 added-field ion interaction         43.610935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35665E-01    rms(broyden)= 0.35664E-01
  rms(prec ) = 0.47875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  2.0933  2.0933  1.1902  1.1902  0.8668  0.8668  1.1144  0.8123  0.8123  0.3593
  0.3593  0.6762  0.6762  0.4722  0.4722  0.4024  0.4024  0.5555  0.5054  0.5054
  0.3563  0.3563  0.4068  0.2757  0.2757  0.2437  0.1464  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66321665
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.47642193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69607976
  PAW double counting   =     28822.02693348   -28888.47762689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.47129777
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78518000 eV

  energy without entropy =     -632.78518000  energy(sigma->0) =     -632.78518000


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




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


    POTLOK:  cpu time      1.2793: real time      1.3005
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    168.8765: real time    170.2794
 BZINTS: Fermi energy:   -4.269175;  320.000000 electrons
         Band energy:-0.384247E+04;  BLOECHL correction:   -0.001777
       DOS:  cpu time      0.0223: real time      0.0656
    CHARGE:  cpu time      6.4937: real time      6.5786
    MIXING:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time    176.7823: real time    178.3353

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.3301518E-03  (-0.3684787E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3808239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848186     -1.900270 electrons x Angstroem
 Tr[quadrupol]     -3845.677884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149525 eV
 added-field ion interaction         43.622187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31907E-01    rms(broyden)= 0.31907E-01
  rms(prec ) = 0.43302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  2.1293  2.1293  1.1902  1.1902  0.8668  0.8668  1.0990  0.8069  0.8069  0.3593
  0.3593  0.6819  0.6819  0.4722  0.4722  0.4024  0.4024  0.5619  0.5048  0.5048
  0.3563  0.3563  0.4014  0.2757  0.2757  0.2437  0.1464  0.1464  0.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67439078
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.49415825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69643663
  PAW double counting   =     28822.07019120   -28888.52083391
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.46547330
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78551015 eV

  energy without entropy =     -632.78551015  energy(sigma->0) =     -632.78551015


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




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


    POTLOK:  cpu time      1.2825: real time      1.2909
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    165.9102: real time    167.3301
 BZINTS: Fermi energy:   -4.269255;  320.000000 electrons
         Band energy:-0.384250E+04;  BLOECHL correction:   -0.001431
       DOS:  cpu time      0.0218: real time      0.0340
    CHARGE:  cpu time      6.3564: real time      6.4005
    MIXING:  cpu time      0.1066: real time      0.1077
    --------------------------------------------
      LOOP:  cpu time    173.6889: real time    175.1746

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2879738E-03  (-0.5189462E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3920289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848077     -1.900026 electrons x Angstroem
 Tr[quadrupol]     -3845.675240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149487 eV
 added-field ion interaction         43.616590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27383E-01    rms(broyden)= 0.27382E-01
  rms(prec ) = 0.35577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  2.2275  2.2275  1.1898  1.1898  0.8668  0.8668  1.0416  0.8519  0.8519  0.6865
  0.6865  0.3593  0.3593  0.5724  0.5056  0.5056  0.4723  0.4723  0.4024  0.4024
  0.4069  0.2437  0.1464  0.1464  0.2757  0.2757  0.3560  0.3560  0.3968  0.3968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66883246
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.45569111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69579298
  PAW double counting   =     28822.01271812   -28888.46337350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.49743782
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78522218 eV

  energy without entropy =     -632.78522218  energy(sigma->0) =     -632.78522218


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




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


    POTLOK:  cpu time      1.2661: real time      1.6802
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    163.8026: real time    165.2184
 BZINTS: Fermi energy:   -4.269260;  320.000000 electrons
         Band energy:-0.384250E+04;  BLOECHL correction:   -0.001510
       DOS:  cpu time      0.0236: real time      0.0468
    CHARGE:  cpu time      6.4426: real time      6.4856
    MIXING:  cpu time      0.1109: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    171.6532: real time    173.5500

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7475264E-04  (-0.3518462E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3797326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848202     -1.900307 electrons x Angstroem
 Tr[quadrupol]     -3845.675039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149531 eV
 added-field ion interaction         43.623044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39758E-01    rms(broyden)= 0.39757E-01
  rms(prec ) = 0.53659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  2.3925  2.3925  1.1959  1.1959  0.8669  0.8669  1.0824  0.9895  0.9895  0.3593
  0.3593  0.6356  0.6356  0.6714  0.6714  0.4722  0.4722  0.4024  0.4024  0.5636
  0.5636  0.5035  0.5035  0.3563  0.3563  0.2757  0.2757  0.2437  0.1464  0.1464
  0.3745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67524193
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.45868698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69599279
  PAW double counting   =     28822.05512408   -28888.50574907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.50115638
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78529693 eV

  energy without entropy =     -632.78529693  energy(sigma->0) =     -632.78529693


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      1.2771: real time      1.2954
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time    173.9565: real time    175.3793
 BZINTS: Fermi energy:   -4.268294;  320.000000 electrons
         Band energy:-0.384249E+04;  BLOECHL correction:   -0.001166
       DOS:  cpu time      0.0227: real time      0.0349
    CHARGE:  cpu time      6.3606: real time      6.4107
    MIXING:  cpu time      0.1136: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time    181.7405: real time    183.2452

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1394998E-03  (-0.4386373E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3945150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847909     -1.899650 electrons x Angstroem
 Tr[quadrupol]     -3845.672125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149428 eV
 added-field ion interaction         43.607972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39243E-01    rms(broyden)= 0.39243E-01
  rms(prec ) = 0.53138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  2.3472  2.3472  1.2029  1.2029  1.2529  1.1767  1.1767  0.8669  0.8669  0.3593
  0.3593  0.6727  0.6727  0.6941  0.6941  0.6146  0.6146  0.4722  0.4722  0.4024
  0.4024  0.5650  0.5010  0.5010  0.3563  0.3563  0.2757  0.2757  0.2437  0.1464
  0.1464  0.3737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66027320
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.45262435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69619888
  PAW double counting   =     28822.05240015   -28888.50309747
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.49224454
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78515743 eV

  energy without entropy =     -632.78515743  energy(sigma->0) =     -632.78515743


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      1.2748: real time      1.2962
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    171.8575: real time    173.2866
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.268799;  320.020836 electrons
         Band energy:-0.384257E+04;  BLOECHL correction:   -0.001735
       DOS:  cpu time      0.0153: real time      0.0319
    CHARGE:  cpu time      6.4485: real time      6.4926
    MIXING:  cpu time      0.1193: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time    179.7227: real time    181.2351

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.3380620E-03  (-0.4578283E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3908423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848096     -1.900069 electrons x Angstroem
 Tr[quadrupol]     -3845.673414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149494 eV
 added-field ion interaction         43.617574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23397E-01    rms(broyden)= 0.23397E-01
  rms(prec ) = 0.30819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  2.3445  2.3445  1.2030  1.2030  1.2489  1.1784  1.1784  0.8669  0.8669  0.3593
  0.3593  0.6751  0.6751  0.6955  0.6955  0.6113  0.6113  0.4722  0.4722  0.4024
  0.4024  0.5651  0.5011  0.5011  0.3563  0.3563  0.2757  0.2757  0.2437  0.1464
  0.1464  0.3733  0.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66981027
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.47535738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69661474
  PAW double counting   =     28822.08586107   -28888.53653433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.47982658
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78549550 eV

  energy without entropy =     -632.78549550  energy(sigma->0) =     -632.78549550


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      1.2686: real time      1.5229
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    170.7872: real time    172.1691
 BZINTS: Fermi energy:   -4.269302;  320.000000 electrons
         Band energy:-0.384251E+04;  BLOECHL correction:   -0.001771
       DOS:  cpu time      0.0227: real time      0.0458
    CHARGE:  cpu time      6.4797: real time      6.5334
    MIXING:  cpu time      0.1964: real time      0.1973
    --------------------------------------------
      LOOP:  cpu time    178.7622: real time    180.4760

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1223480E-04  (-0.2441914E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3807733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848171     -1.900236 electrons x Angstroem
 Tr[quadrupol]     -3845.672286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149520 eV
 added-field ion interaction         43.621423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32390E-01    rms(broyden)= 0.32389E-01
  rms(prec ) = 0.43900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  2.5662  2.5662  1.3703  1.3703  1.2069  1.2069  0.8669  0.8669  1.0940  0.9160
  0.9160  0.3593  0.3593  0.6585  0.6585  0.6287  0.6287  0.4722  0.4722  0.4024
  0.4024  0.5443  0.5099  0.5099  0.4512  0.4512  0.3563  0.3563  0.2757  0.2757
  0.1464  0.1464  0.2437  0.4002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67363260
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.45051775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69620803
  PAW double counting   =     28822.06516923   -28888.51583229
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.50810425
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78550773 eV

  energy without entropy =     -632.78550773  energy(sigma->0) =     -632.78550773


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.2898: real time      1.3010
    SETDIJ:  cpu time      0.0727: real time      0.0730
     EDDAV:  cpu time    165.0674: real time    166.4412
 BZINTS: Fermi energy:   -4.269263;  320.000000 electrons
         Band energy:-0.384253E+04;  BLOECHL correction:   -0.001449
       DOS:  cpu time      0.0231: real time      0.0354
    CHARGE:  cpu time      6.4631: real time      6.5036
    MIXING:  cpu time      0.1312: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time    173.0472: real time    174.4868

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2917908E-03  (-0.3738143E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3918248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848067     -1.900002 electrons x Angstroem
 Tr[quadrupol]     -3845.670312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149483 eV
 added-field ion interaction         43.616055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26356E-01    rms(broyden)= 0.26355E-01
  rms(prec ) = 0.34247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  2.6700  2.6700  1.4162  1.4162  1.2062  1.2062  0.8669  0.8669  1.1478  0.8498
  0.8498  0.3593  0.3593  0.6556  0.6556  0.4722  0.4722  0.4024  0.4024  0.6380
  0.6380  0.5321  0.5321  0.5347  0.4830  0.4830  0.3563  0.3563  0.2757  0.2757
  0.1464  0.1464  0.2437  0.3914  0.2576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66830080
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.42678610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69584749
  PAW double counting   =     28822.02828244   -28888.47895810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.52583915
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78521594 eV

  energy without entropy =     -632.78521594  energy(sigma->0) =     -632.78521594


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.2773: real time      1.2954
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    163.7485: real time    165.1387
 BZINTS: Fermi energy:   -4.269244;  320.000000 electrons
         Band energy:-0.384252E+04;  BLOECHL correction:   -0.001488
       DOS:  cpu time      0.0237: real time      0.0470
    CHARGE:  cpu time      6.3715: real time      6.4185
    MIXING:  cpu time      0.1348: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    171.5632: real time    173.0432

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.4027421E-05  (-0.3272806E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3913375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848092     -1.900059 electrons x Angstroem
 Tr[quadrupol]     -3845.669823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149492 eV
 added-field ion interaction         43.617350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24188E-01    rms(broyden)= 0.24188E-01
  rms(prec ) = 0.31493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  2.5996  2.5996  1.4435  1.4435  1.2061  1.2061  0.8669  0.8669  1.0788  0.9294
  0.9294  0.3273  0.3593  0.3593  0.6588  0.6588  0.4722  0.4722  0.4024  0.4024
  0.6422  0.6422  0.5350  0.5350  0.5471  0.4780  0.4780  0.3563  0.3563  0.2757
  0.2757  0.1464  0.1464  0.2437  0.3848  0.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66958711
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.43391886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69613633
  PAW double counting   =     28822.07079251   -28888.52146731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.52028643
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78521997 eV

  energy without entropy =     -632.78521997  energy(sigma->0) =     -632.78521997


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.2831: real time      1.2912
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    157.0969: real time    158.3518
 BZINTS: Fermi energy:   -4.269100;  320.000000 electrons
         Band energy:-0.384252E+04;  BLOECHL correction:   -0.001446
       DOS:  cpu time      0.0264: real time      0.4519
    CHARGE:  cpu time      6.4197: real time      6.4872
    MIXING:  cpu time      0.1395: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time    164.9776: real time    166.7347

 eigenvalue-minimisations  :  2596
 total energy-change (2. order) : 0.2351226E-04  (-0.7929438E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3917979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848072     -1.900014 electrons x Angstroem
 Tr[quadrupol]     -3845.669395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149485 eV
 added-field ion interaction         43.616317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26169E-01    rms(broyden)= 0.26169E-01
  rms(prec ) = 0.34537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  2.6007  2.6007  1.4368  1.4368  1.2060  1.2060  0.8669  0.8669  1.0619  0.9322
  0.9322  0.4233  0.3593  0.3593  0.6579  0.6579  0.6414  0.6414  0.4722  0.4722
  0.4024  0.4024  0.5358  0.5358  0.5459  0.4799  0.4799  0.3563  0.3563  0.2757
  0.2757  0.1464  0.1464  0.2437  0.3691  0.3691  0.1315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.66856093
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.43552356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69622682
  PAW double counting   =     28822.08308607   -28888.53378328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.51770013
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78519645 eV

  energy without entropy =     -632.78519645  energy(sigma->0) =     -632.78519645


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.2758: real time      1.2961
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time    159.2299: real time    160.5687
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.269119;  319.930058 electrons
         Band energy:-0.384222E+04;  BLOECHL correction:   -0.001583
       DOS:  cpu time      0.0177: real time      0.0401
    CHARGE:  cpu time      6.3895: real time      6.4349
    MIXING:  cpu time      0.1448: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    167.0654: real time    168.4931

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9832012E-04  (-0.8148049E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3903579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848114     -1.900110 electrons x Angstroem
 Tr[quadrupol]     -3845.669448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149500 eV
 added-field ion interaction         43.618515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20845E-01    rms(broyden)= 0.20845E-01
  rms(prec ) = 0.27457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  2.5105  2.5105  1.4842  1.4842  1.2054  1.2054  0.8669  0.8669  1.0106  1.0106
  0.6186  0.6186  0.8814  0.3593  0.3593  0.6669  0.6669  0.6460  0.6460  0.4722
  0.4722  0.4024  0.4024  0.5258  0.5258  0.3563  0.3563  0.5342  0.4748  0.4748
  0.2757  0.2757  0.1464  0.1464  0.2437  0.4489  0.4489  0.4148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67074414
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.44055531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69633941
  PAW double counting   =     28822.09581491   -28888.54652547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.51504915
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78529478 eV

  energy without entropy =     -632.78529478  energy(sigma->0) =     -632.78529478


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.2772: real time      1.2952
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    159.5308: real time    160.8028
 BZINTS: Fermi energy:   -4.269395;  320.000000 electrons
         Band energy:-0.384253E+04;  BLOECHL correction:   -0.001519
       DOS:  cpu time      0.0241: real time      0.0364
    CHARGE:  cpu time      6.4500: real time      6.4998
    MIXING:  cpu time      0.1506: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time    167.4410: real time    168.7947

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.7179609E-04  (-0.1206018E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3910336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848115     -1.900111 electrons x Angstroem
 Tr[quadrupol]     -3845.668628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149500 eV
 added-field ion interaction         43.618545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22635E-01    rms(broyden)= 0.22635E-01
  rms(prec ) = 0.29424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  2.5130  2.5130  1.4849  1.4849  1.2053  1.2053  0.8669  0.8669  1.0103  1.0103
  0.8840  0.5536  0.5536  0.3593  0.3593  0.6666  0.6666  0.6453  0.6453  0.4722
  0.4722  0.4024  0.4024  0.5265  0.5265  0.3563  0.3563  0.5335  0.4737  0.4737
  0.2757  0.2757  0.1464  0.1464  0.2437  0.4467  0.4467  0.4147  0.0832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67077404
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.42405151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69612447
  PAW double counting   =     28822.07785567   -28888.52857062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.53129172
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78522298 eV

  energy without entropy =     -632.78522298  energy(sigma->0) =     -632.78522298


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.2787: real time      1.2968
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time    153.8344: real time    155.1398
 BZINTS: Fermi energy:   -4.269255;  320.000000 electrons
         Band energy:-0.384253E+04;  BLOECHL correction:   -0.001482
       DOS:  cpu time      0.0235: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time    155.1450: real time    156.4916

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) : 0.9398427E-06  (-0.7062887E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3910336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848135     -1.900155 electrons x Angstroem
 Tr[quadrupol]     -3845.668188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149507 eV
 added-field ion interaction         43.619562 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67178402
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447939.42241356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69619221
  PAW double counting   =     28822.08614479   -28888.53686598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3842.53400021
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.78522204 eV

  energy without entropy =     -632.78522204  energy(sigma->0) =     -632.78522204


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




 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 -62.6943       2 -62.5818       3 -61.5776       4 -57.2600       5 -60.1257
       6 -57.7365       7 -58.4559       8 -58.2179       9 -58.9325      10 -57.5120
      11 -61.7893      12 -58.6930      13 -59.4099      14 -60.6071      15 -61.3310
      16 -59.1716      17 -59.8882      18 -59.6490      19 -60.3649      20 -61.0723
      21 -56.8096      22 -57.9739      23 -56.1476      24 -56.1571      25 -62.8566
      26 -56.9891      27 -56.1619      28 -60.8438      29 -56.0122      30 -56.6327
      31 -61.9584      32 -62.6476      33 -39.8666      34 -46.8858      35 -42.6029
      36 -43.3195      37 -46.9700      38 -39.7416      39 -43.0811      40 -43.7980
      41 -45.2566      42 -44.5188      43 -46.8138      44 -45.8082      45 -42.8423
      46 -46.6297      47 -40.9097      48 -45.4930      49 -40.1311      50 -40.7058
      51 -41.4173      52 -44.0345      53 -43.5590      54 -41.1716      55 -41.8850
      56 -40.5123      57 -44.7525      58 -39.8616      59 -41.6465      60 -42.3651
      61 -45.6920      62 -44.9745      63 -42.1271      64 -44.2750      65 -75.5530
      66 -74.9102      67 -75.3724      68 -76.1664      69 -76.0394      70 -75.1608
      71 -74.4278      72 -72.5161      73 -73.9484      74 -69.7583      75 -69.7508
      76 -69.7748      77 -69.6143      78 -70.3974      79 -70.2178      80 -70.8430
      81 -70.5746      82 -71.3205      83 -71.0960      84 -71.8015      85 -71.5574
      86 -72.2767      87 -72.0397      88 -72.7553      89 -76.1357      90 -73.2327
      91 -72.9936      92 -73.7096      93 -73.4719      94 -74.1905      95 -74.6574
      96 -76.3379
 
 
 
 E-fermi :  -4.2693     XC(G=0):  -3.3648     alpha+bet : -2.1128

 Fermi energy:        -4.2692549723

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5279      2.00000
      2     -25.3678      2.00000
      3     -25.3521      2.00000
      4     -25.1742      2.00000
      5     -24.7132      2.00000
      6     -24.5249      2.00000
      7     -24.3135      2.00000
      8     -24.0623      2.00000
      9     -23.8107      2.00000
     10     -23.5803      2.00000
     11     -23.3430      2.00000
     12     -23.1011      2.00000
     13     -22.8622      2.00000
     14     -22.6245      2.00000
     15     -22.3853      2.00000
     16     -22.1463      2.00000
     17     -21.9079      2.00000
     18     -21.6688      2.00000
     19     -21.4294      2.00000
     20     -21.1922      2.00000
     21     -20.9542      2.00000
     22     -20.7105      2.00000
     23     -20.4730      2.00000
     24     -20.2476      2.00000
     25     -19.9967      2.00000
     26     -19.7276      2.00000
     27     -19.5441      2.00000
     28     -19.3636      2.00000
     29     -18.9263      2.00000
     30     -18.8776      2.00000
     31     -18.8249      2.00000
     32     -18.7169      2.00000
     33     -17.2444      2.00000
     34     -17.1378      2.00000
     35     -17.0851      2.00000
     36     -16.9294      2.00000
     37     -16.3540      2.00000
     38     -16.2205      2.00000
     39     -16.0202      2.00000
     40     -15.7791      2.00000
     41     -15.4987      2.00000
     42     -15.2783      2.00000
     43     -15.0448      2.00000
     44     -14.8017      2.00000
     45     -14.5601      2.00000
     46     -14.3239      2.00000
     47     -14.0850      2.00000
     48     -13.8455      2.00000
     49     -13.6070      2.00000
     50     -13.3682      2.00000
     51     -13.1289      2.00000
     52     -12.8914      2.00000
     53     -12.6531      2.00000
     54     -12.4102      2.00000
     55     -12.1728      2.00000
     56     -12.0249      2.00000
     57     -11.9665      2.00000
     58     -11.9452      2.00000
     59     -11.8155      2.00000
     60     -11.7150      2.00000
     61     -11.6947      2.00000
     62     -11.5981      2.00000
     63     -11.4319      2.00000
     64     -11.4243      2.00000
     65     -11.3523      2.00000
     66     -11.2499      2.00000
     67     -11.2357      2.00000
     68     -11.1671      2.00000
     69     -11.1468      2.00000
     70     -11.0806      2.00000
     71     -11.0461      2.00000
     72     -11.0142      2.00000
     73     -10.9181      2.00000
     74     -10.9003      2.00000
     75     -10.7443      2.00000
     76     -10.6703      2.00000
     77     -10.6122      2.00000
     78     -10.5248      2.00000
     79     -10.4790      2.00000
     80     -10.4221      2.00000
     81     -10.3741      2.00000
     82     -10.3422      2.00000
     83     -10.3036      2.00000
     84     -10.2467      2.00000
     85     -10.2417      2.00000
     86     -10.1643      2.00000
     87     -10.0916      2.00000
     88     -10.0118      2.00000
     89      -9.9336      2.00000
     90      -9.8424      2.00000
     91      -9.7689      2.00000
     92      -9.6944      2.00000
     93      -9.5953      2.00000
     94      -9.5282      2.00000
     95      -9.4545      2.00000
     96      -9.3612      2.00000
     97      -9.2912      2.00000
     98      -9.2146      2.00000
     99      -9.1240      2.00000
    100      -9.0523      2.00000
    101      -8.9765      2.00000
    102      -8.8830      2.00000
    103      -8.8128      2.00000
    104      -8.7375      2.00000
    105      -8.6440      2.00000
    106      -8.5744      2.00000
    107      -8.4987      2.00000
    108      -8.4059      2.00000
    109      -8.3358      2.00000
    110      -8.2600      2.00000
    111      -8.1669      2.00000
    112      -8.0960      2.00000
    113      -8.0207      2.00000
    114      -7.9279      2.00000
    115      -7.8578      2.00000
    116      -7.7820      2.00000
    117      -7.6894      2.00000
    118      -7.6213      2.00000
    119      -7.5449      2.00000
    120      -7.4504      2.00000
    121      -7.3794      2.00000
    122      -7.3046      2.00000
    123      -7.2113      2.00000
    124      -7.1365      2.00000
    125      -7.0616      2.00000
    126      -6.9737      2.00000
    127      -6.9059      2.00000
    128      -6.8278      2.00000
    129      -6.7351      2.00000
    130      -6.6779      2.00000
    131      -6.5964      2.00000
    132      -6.4928      2.00000
    133      -6.4064      2.00000
    134      -6.3330      2.00000
    135      -6.2562      2.00000
    136      -6.1672      2.00000
    137      -6.0654      2.00000
    138      -6.0260      2.00000
    139      -5.9617      2.00000
    140      -5.8711      2.00000
    141      -5.7760      2.00000
    142      -5.7472      2.00000
    143      -5.6442      2.00000
    144      -5.5193      2.00000
    145      -5.4362      2.00000
    146      -5.3233      2.00000
    147      -5.2322      2.00000
    148      -5.1123      2.00000
    149      -5.0939      2.00000
    150      -4.9534      2.00000
    151      -4.7964      2.00000
    152      -4.7276      2.00000
    153      -4.6803      2.00000
    154      -4.5343      2.00000
    155      -4.4517      2.00000
    156      -4.3924      2.00000
    157      -4.3789      2.00000
    158      -4.3440      2.00000
    159      -4.3210      2.00000
    160      -4.2712      1.54517
    161      -4.2634      0.00000
    162      -4.2512      0.00000
    163      -3.7695      0.00000
    164      -3.5030      0.00000
    165      -3.2459      0.00000
    166      -3.1729      0.00000
    167      -2.9589      0.00000
    168      -2.9150      0.00000
    169      -2.8845      0.00000
    170      -2.8039      0.00000
    171      -2.6925      0.00000
    172      -2.6529      0.00000
    173      -2.5975      0.00000
    174      -2.4326      0.00000
    175      -2.3550      0.00000
    176      -2.2643      0.00000
    177      -2.2186      0.00000
    178      -2.0532      0.00000
    179      -1.9979      0.00000
    180      -1.9963      0.00000
    181      -1.7887      0.00000
    182      -1.7676      0.00000
    183      -1.7524      0.00000
    184      -1.5905      0.00000
    185      -1.5461      0.00000
    186      -1.5067      0.00000
    187      -1.3704      0.00000
    188      -1.2857      0.00000
    189      -1.2759      0.00000
    190      -1.1895      0.00000
    191      -1.1426      0.00000
    192      -1.0498      0.00000
    193      -1.0471      0.00000
    194      -1.0336      0.00000
    195      -0.8475      0.00000
    196      -0.8149      0.00000
    197      -0.7950      0.00000
    198      -0.7039      0.00000
    199      -0.5743      0.00000
    200      -0.5539      0.00000
    201      -0.4915      0.00000
    202      -0.3482      0.00000
    203      -0.3415      0.00000
    204      -0.3339      0.00000
    205      -0.3093      0.00000
    206      -0.1944      0.00000
    207      -0.0958      0.00000
    208      -0.0783      0.00000
    209       0.1428      0.00000
    210       0.1560      0.00000
    211       0.1627      0.00000
    212       0.2549      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5137      2.00000
      2     -25.3591      2.00000
      3     -25.3427      2.00000
      4     -25.1682      2.00000
      5     -24.7028      2.00000
      6     -24.5161      2.00000
      7     -24.3047      2.00000
      8     -24.0534      2.00000
      9     -23.8015      2.00000
     10     -23.5714      2.00000
     11     -23.3340      2.00000
     12     -23.0921      2.00000
     13     -22.8532      2.00000
     14     -22.6155      2.00000
     15     -22.3763      2.00000
     16     -22.1372      2.00000
     17     -21.8989      2.00000
     18     -21.6598      2.00000
     19     -21.4204      2.00000
     20     -21.1832      2.00000
     21     -20.9452      2.00000
     22     -20.7014      2.00000
     23     -20.4639      2.00000
     24     -20.2387      2.00000
     25     -19.9877      2.00000
     26     -19.7180      2.00000
     27     -19.5351      2.00000
     28     -19.3557      2.00000
     29     -18.9129      2.00000
     30     -18.8675      2.00000
     31     -18.8225      2.00000
     32     -18.7129      2.00000
     33     -17.2226      2.00000
     34     -17.1148      2.00000
     35     -17.0634      2.00000
     36     -16.9079      2.00000
     37     -16.3310      2.00000
     38     -16.1978      2.00000
     39     -15.9975      2.00000
     40     -15.7566      2.00000
     41     -15.4760      2.00000
     42     -15.2557      2.00000
     43     -15.0222      2.00000
     44     -14.7791      2.00000
     45     -14.5375      2.00000
     46     -14.3013      2.00000
     47     -14.0624      2.00000
     48     -13.8229      2.00000
     49     -13.5844      2.00000
     50     -13.3456      2.00000
     51     -13.1063      2.00000
     52     -12.8688      2.00000
     53     -12.6305      2.00000
     54     -12.3876      2.00000
     55     -12.1502      2.00000
     56     -12.0069      2.00000
     57     -11.9559      2.00000
     58     -11.9226      2.00000
     59     -11.8187      2.00000
     60     -11.6762      2.00000
     61     -11.6721      2.00000
     62     -11.6451      2.00000
     63     -11.5506      2.00000
     64     -11.4638      2.00000
     65     -11.4261      2.00000
     66     -11.4092      2.00000
     67     -11.2132      2.00000
     68     -11.1908      2.00000
     69     -11.1581      2.00000
     70     -11.1009      2.00000
     71     -11.0251      2.00000
     72     -11.0238      2.00000
     73     -11.0083      2.00000
     74     -10.9098      2.00000
     75     -10.7217      2.00000
     76     -10.7187      2.00000
     77     -10.6435      2.00000
     78     -10.5891      2.00000
     79     -10.4847      2.00000
     80     -10.4585      2.00000
     81     -10.4122      2.00000
     82     -10.3502      2.00000
     83     -10.3213      2.00000
     84     -10.2350      2.00000
     85     -10.2221      2.00000
     86     -10.2105      2.00000
     87     -10.1692      2.00000
     88      -9.9990      2.00000
     89      -9.9823      2.00000
     90      -9.9305      2.00000
     91      -9.7593      2.00000
     92      -9.7414      2.00000
     93      -9.6906      2.00000
     94      -9.5198      2.00000
     95      -9.4995      2.00000
     96      -9.4520      2.00000
     97      -9.2807      2.00000
     98      -9.2613      2.00000
     99      -9.2131      2.00000
    100      -9.0420      2.00000
    101      -9.0233      2.00000
    102      -8.9740      2.00000
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    104      -8.7839      2.00000
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    106      -8.5643      2.00000
    107      -8.5451      2.00000
    108      -8.4965      2.00000
    109      -8.3255      2.00000
    110      -8.3065      2.00000
    111      -8.2577      2.00000
    112      -8.0866      2.00000
    113      -8.0669      2.00000
    114      -8.0185      2.00000
    115      -7.8479      2.00000
    116      -7.8286      2.00000
    117      -7.7799      2.00000
    118      -7.6094      2.00000
    119      -7.5920      2.00000
    120      -7.5421      2.00000
    121      -7.3702      2.00000
    122      -7.3503      2.00000
    123      -7.3022      2.00000
    124      -7.1312      2.00000
    125      -7.1072      2.00000
    126      -7.0607      2.00000
    127      -6.8930      2.00000
    128      -6.8763      2.00000
    129      -6.8256      2.00000
    130      -6.6607      2.00000
    131      -6.6438      2.00000
    132      -6.5901      2.00000
    133      -6.4148      2.00000
    134      -6.3792      2.00000
    135      -6.3318      2.00000
    136      -6.1778      2.00000
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    138      -6.0694      2.00000
    139      -5.9382      2.00000
    140      -5.9266      2.00000
    141      -5.8672      2.00000
    142      -5.7345      2.00000
    143      -5.6808      2.00000
    144      -5.6331      2.00000
    145      -5.4651      2.00000
    146      -5.4259      2.00000
    147      -5.2316      2.00000
    148      -5.2032      2.00000
    149      -5.0895      2.00000
    150      -4.9441      2.00000
    151      -4.8502      2.00000
    152      -4.8406      2.00000
    153      -4.7465      2.00000
    154      -4.5817      2.00000
    155      -4.4456      2.00000
    156      -4.4174      2.00000
    157      -4.3770      2.00000
    158      -4.3649      2.00000
    159      -4.2964      2.00000
    160      -4.2741      1.91224
    161      -4.2248      0.00000
    162      -4.0789      0.00000
    163      -3.7132      0.00000
    164      -3.5188      0.00000
    165      -3.4461      0.00000
    166      -3.3604      0.00000
    167      -3.1991      0.00000
    168      -3.1161      0.00000
    169      -3.0627      0.00000
    170      -2.6994      0.00000
    171      -2.6162      0.00000
    172      -2.5351      0.00000
    173      -2.4205      0.00000
    174      -2.3644      0.00000
    175      -2.3007      0.00000
    176      -2.1969      0.00000
    177      -2.1670      0.00000
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    179      -2.0017      0.00000
    180      -1.9316      0.00000
    181      -1.9167      0.00000
    182      -1.6967      0.00000
    183      -1.6641      0.00000
    184      -1.6261      0.00000
    185      -1.4640      0.00000
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    187      -1.3907      0.00000
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    191      -1.0286      0.00000
    192      -0.9522      0.00000
    193      -0.9202      0.00000
    194      -0.8303      0.00000
    195      -0.7820      0.00000
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    197      -0.6825      0.00000
    198      -0.6761      0.00000
    199      -0.4786      0.00000
    200      -0.4723      0.00000
    201      -0.4360      0.00000
    202      -0.3420      0.00000
    203      -0.2341      0.00000
    204      -0.2000      0.00000
    205      -0.1759      0.00000
    206      -0.0020      0.00000
    207       0.0054      0.00000
    208       0.0400      0.00000
    209       0.0476      0.00000
    210       0.1698      0.00000
    211       0.2447      0.00000
    212       0.2789      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4902      2.00000
      2     -25.3449      2.00000
      3     -25.3275      2.00000
      4     -25.1588      2.00000
      5     -24.6858      2.00000
      6     -24.5017      2.00000
      7     -24.2904      2.00000
      8     -24.0389      2.00000
      9     -23.7866      2.00000
     10     -23.5568      2.00000
     11     -23.3194      2.00000
     12     -23.0774      2.00000
     13     -22.8385      2.00000
     14     -22.6009      2.00000
     15     -22.3616      2.00000
     16     -22.1226      2.00000
     17     -21.8843      2.00000
     18     -21.6452      2.00000
     19     -21.4057      2.00000
     20     -21.1686      2.00000
     21     -20.9306      2.00000
     22     -20.6867      2.00000
     23     -20.4491      2.00000
     24     -20.2243      2.00000
     25     -19.9732      2.00000
     26     -19.7024      2.00000
     27     -19.5204      2.00000
     28     -19.3428      2.00000
     29     -18.8902      2.00000
     30     -18.8461      2.00000
     31     -18.8246      2.00000
     32     -18.7064      2.00000
     33     -17.1869      2.00000
     34     -17.0770      2.00000
     35     -17.0276      2.00000
     36     -16.8725      2.00000
     37     -16.2929      2.00000
     38     -16.1606      2.00000
     39     -15.9600      2.00000
     40     -15.7195      2.00000
     41     -15.4386      2.00000
     42     -15.2184      2.00000
     43     -14.9849      2.00000
     44     -14.7418      2.00000
     45     -14.5002      2.00000
     46     -14.2640      2.00000
     47     -14.0251      2.00000
     48     -13.7856      2.00000
     49     -13.5471      2.00000
     50     -13.3083      2.00000
     51     -13.0689      2.00000
     52     -12.8315      2.00000
     53     -12.5932      2.00000
     54     -12.3503      2.00000
     55     -12.1129      2.00000
     56     -11.9863      2.00000
     57     -11.9776      2.00000
     58     -11.9107      2.00000
     59     -11.8853      2.00000
     60     -11.8508      2.00000
     61     -11.7184      2.00000
     62     -11.6348      2.00000
     63     -11.5973      2.00000
     64     -11.5092      2.00000
     65     -11.4609      2.00000
     66     -11.3718      2.00000
     67     -11.3637      2.00000
     68     -11.2737      2.00000
     69     -11.1760      2.00000
     70     -11.1319      2.00000
     71     -11.0979      2.00000
     72     -11.0522      2.00000
     73     -10.9868      2.00000
     74     -10.8940      2.00000
     75     -10.8381      2.00000
     76     -10.8225      2.00000
     77     -10.6618      2.00000
     78     -10.5781      2.00000
     79     -10.5511      2.00000
     80     -10.5341      2.00000
     81     -10.4250      2.00000
     82     -10.3485      2.00000
     83     -10.3066      2.00000
     84     -10.3065      2.00000
     85     -10.2919      2.00000
     86     -10.1883      2.00000
     87     -10.1591      2.00000
     88     -10.1096      2.00000
     89     -10.0745      2.00000
     90      -9.9291      2.00000
     91      -9.8667      2.00000
     92      -9.8288      2.00000
     93      -9.6925      2.00000
     94      -9.6274      2.00000
     95      -9.5870      2.00000
     96      -9.4519      2.00000
     97      -9.3898      2.00000
     98      -9.3508      2.00000
     99      -9.2116      2.00000
    100      -9.1506      2.00000
    101      -9.1121      2.00000
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    104      -8.8722      2.00000
    105      -8.7349      2.00000
    106      -8.6727      2.00000
    107      -8.6335      2.00000
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    109      -8.4340      2.00000
    110      -8.3950      2.00000
    111      -8.2575      2.00000
    112      -8.1951      2.00000
    113      -8.1561      2.00000
    114      -8.0176      2.00000
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    117      -7.7792      2.00000
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    120      -7.5440      2.00000
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    122      -7.4397      2.00000
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    124      -7.2400      2.00000
    125      -7.2013      2.00000
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    128      -6.9620      2.00000
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    150      -5.0249      2.00000
    151      -4.9648      2.00000
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    160      -4.3031      2.00000
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    168      -3.1896      0.00000
    169      -2.8603      0.00000
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    171      -2.6555      0.00000
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    177      -2.0500      0.00000
    178      -1.8903      0.00000
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    180      -1.7604      0.00000
    181      -1.6699      0.00000
    182      -1.6521      0.00000
    183      -1.5128      0.00000
    184      -1.4040      0.00000
    185      -1.3593      0.00000
    186      -1.2756      0.00000
    187      -1.1967      0.00000
    188      -1.1662      0.00000
    189      -1.0337      0.00000
    190      -0.9615      0.00000
    191      -0.9288      0.00000
    192      -0.7884      0.00000
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    195      -0.5531      0.00000
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    199      -0.2710      0.00000
    200      -0.2109      0.00000
    201      -0.1573      0.00000
    202      -0.0745      0.00000
    203      -0.0195      0.00000
    204       0.0285      0.00000
    205       0.1678      0.00000
    206       0.2641      0.00000
    207       0.2672      0.00000
    208       0.2906      0.00000
    209       0.3305      0.00000
    210       0.4055      0.00000
    211       0.4889      0.00000
    212       0.5057      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5276      2.00000
      2     -25.3715      2.00000
      3     -25.3486      2.00000
      4     -25.1743      2.00000
      5     -24.7132      2.00000
      6     -24.5250      2.00000
      7     -24.3135      2.00000
      8     -24.0623      2.00000
      9     -23.8107      2.00000
     10     -23.5803      2.00000
     11     -23.3430      2.00000
     12     -23.1011      2.00000
     13     -22.8622      2.00000
     14     -22.6245      2.00000
     15     -22.3853      2.00000
     16     -22.1463      2.00000
     17     -21.9079      2.00000
     18     -21.6688      2.00000
     19     -21.4294      2.00000
     20     -21.1922      2.00000
     21     -20.9542      2.00000
     22     -20.7105      2.00000
     23     -20.4730      2.00000
     24     -20.2476      2.00000
     25     -19.9967      2.00000
     26     -19.7276      2.00000
     27     -19.5441      2.00000
     28     -19.3636      2.00000
     29     -18.9256      2.00000
     30     -18.8796      2.00000
     31     -18.8235      2.00000
     32     -18.7171      2.00000
     33     -17.2444      2.00000
     34     -17.1376      2.00000
     35     -17.0853      2.00000
     36     -16.9293      2.00000
     37     -16.3540      2.00000
     38     -16.2204      2.00000
     39     -16.0202      2.00000
     40     -15.7790      2.00000
     41     -15.4987      2.00000
     42     -15.2783      2.00000
     43     -15.0448      2.00000
     44     -14.8016      2.00000
     45     -14.5601      2.00000
     46     -14.3239      2.00000
     47     -14.0850      2.00000
     48     -13.8455      2.00000
     49     -13.6070      2.00000
     50     -13.3682      2.00000
     51     -13.1288      2.00000
     52     -12.8914      2.00000
     53     -12.6531      2.00000
     54     -12.4102      2.00000
     55     -12.1728      2.00000
     56     -12.0411      2.00000
     57     -11.9560      2.00000
     58     -11.9451      2.00000
     59     -11.8285      2.00000
     60     -11.6947      2.00000
     61     -11.6780      2.00000
     62     -11.6002      2.00000
     63     -11.4319      2.00000
     64     -11.4188      2.00000
     65     -11.3831      2.00000
     66     -11.2357      2.00000
     67     -11.2293      2.00000
     68     -11.2081      2.00000
     69     -11.1079      2.00000
     70     -11.0894      2.00000
     71     -11.0461      2.00000
     72     -11.0163      2.00000
     73     -10.9147      2.00000
     74     -10.9035      2.00000
     75     -10.7459      2.00000
     76     -10.6654      2.00000
     77     -10.6122      2.00000
     78     -10.5242      2.00000
     79     -10.4832      2.00000
     80     -10.4211      2.00000
     81     -10.3744      2.00000
     82     -10.3416      2.00000
     83     -10.3050      2.00000
     84     -10.2436      2.00000
     85     -10.2420      2.00000
     86     -10.1672      2.00000
     87     -10.0906      2.00000
     88     -10.0102      2.00000
     89      -9.9341      2.00000
     90      -9.8425      2.00000
     91      -9.7689      2.00000
     92      -9.6949      2.00000
     93      -9.5954      2.00000
     94      -9.5277      2.00000
     95      -9.4553      2.00000
     96      -9.3612      2.00000
     97      -9.2900      2.00000
     98      -9.2156      2.00000
     99      -9.1239      2.00000
    100      -9.0515      2.00000
    101      -8.9773      2.00000
    102      -8.8830      2.00000
    103      -8.8121      2.00000
    104      -8.7383      2.00000
    105      -8.6440      2.00000
    106      -8.5735      2.00000
    107      -8.4996      2.00000
    108      -8.4059      2.00000
    109      -8.3349      2.00000
    110      -8.2608      2.00000
    111      -8.1669      2.00000
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    114      -7.9279      2.00000
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    120      -7.4504      2.00000
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    124      -7.1358      2.00000
    125      -7.0626      2.00000
    126      -6.9737      2.00000
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    128      -6.8288      2.00000
    129      -6.7350      2.00000
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    133      -6.4068      2.00000
    134      -6.3332      2.00000
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    140      -5.8722      2.00000
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    142      -5.7479      2.00000
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    159      -4.3297      2.00000
    160      -4.2594     -0.21548
    161      -4.2572      0.00000
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    201      -0.4779      0.00000
    202      -0.3338      0.00000
    203      -0.3189      0.00000
    204      -0.2998      0.00000
    205      -0.1997      0.00000
    206      -0.1567      0.00000
    207      -0.0958      0.00000
    208      -0.0745      0.00000
    209       0.1428      0.00000
    210       0.1433      0.00000
    211       0.1659      0.00000
    212       0.3130      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5135      2.00000
      2     -25.3610      2.00000
      3     -25.3410      2.00000
      4     -25.1683      2.00000
      5     -24.7028      2.00000
      6     -24.5161      2.00000
      7     -24.3047      2.00000
      8     -24.0534      2.00000
      9     -23.8015      2.00000
     10     -23.5714      2.00000
     11     -23.3340      2.00000
     12     -23.0921      2.00000
     13     -22.8532      2.00000
     14     -22.6155      2.00000
     15     -22.3763      2.00000
     16     -22.1372      2.00000
     17     -21.8989      2.00000
     18     -21.6598      2.00000
     19     -21.4204      2.00000
     20     -21.1832      2.00000
     21     -20.9452      2.00000
     22     -20.7014      2.00000
     23     -20.4639      2.00000
     24     -20.2387      2.00000
     25     -19.9877      2.00000
     26     -19.7180      2.00000
     27     -19.5351      2.00000
     28     -19.3557      2.00000
     29     -18.9125      2.00000
     30     -18.8686      2.00000
     31     -18.8217      2.00000
     32     -18.7130      2.00000
     33     -17.2226      2.00000
     34     -17.1147      2.00000
     35     -17.0635      2.00000
     36     -16.9079      2.00000
     37     -16.3310      2.00000
     38     -16.1978      2.00000
     39     -15.9975      2.00000
     40     -15.7566      2.00000
     41     -15.4760      2.00000
     42     -15.2557      2.00000
     43     -15.0222      2.00000
     44     -14.7791      2.00000
     45     -14.5375      2.00000
     46     -14.3013      2.00000
     47     -14.0624      2.00000
     48     -13.8229      2.00000
     49     -13.5844      2.00000
     50     -13.3456      2.00000
     51     -13.1062      2.00000
     52     -12.8688      2.00000
     53     -12.6305      2.00000
     54     -12.3876      2.00000
     55     -12.1502      2.00000
     56     -12.0085      2.00000
     57     -11.9475      2.00000
     58     -11.9226      2.00000
     59     -11.8180      2.00000
     60     -11.6909      2.00000
     61     -11.6721      2.00000
     62     -11.6566      2.00000
     63     -11.5785      2.00000
     64     -11.4196      2.00000
     65     -11.4092      2.00000
     66     -11.3935      2.00000
     67     -11.2132      2.00000
     68     -11.2103      2.00000
     69     -11.1830      2.00000
     70     -11.0903      2.00000
     71     -11.0262      2.00000
     72     -11.0238      2.00000
     73     -11.0029      2.00000
     74     -10.9107      2.00000
     75     -10.7289      2.00000
     76     -10.7130      2.00000
     77     -10.6465      2.00000
     78     -10.5891      2.00000
     79     -10.4790      2.00000
     80     -10.4568      2.00000
     81     -10.4104      2.00000
     82     -10.3504      2.00000
     83     -10.3210      2.00000
     84     -10.2379      2.00000
     85     -10.2221      2.00000
     86     -10.2150      2.00000
     87     -10.1658      2.00000
     88     -10.0012      2.00000
     89      -9.9830      2.00000
     90      -9.9289      2.00000
     91      -9.7594      2.00000
     92      -9.7422      2.00000
     93      -9.6886      2.00000
     94      -9.5199      2.00000
     95      -9.5010      2.00000
     96      -9.4500      2.00000
     97      -9.2817      2.00000
     98      -9.2630      2.00000
     99      -9.2109      2.00000
    100      -9.0428      2.00000
    101      -9.0246      2.00000
    102      -8.9720      2.00000
    103      -8.8036      2.00000
    104      -8.7853      2.00000
    105      -8.7331      2.00000
    106      -8.5649      2.00000
    107      -8.5466      2.00000
    108      -8.4944      2.00000
    109      -8.3261      2.00000
    110      -8.3080      2.00000
    111      -8.2556      2.00000
    112      -8.0872      2.00000
    113      -8.0684      2.00000
    114      -8.0164      2.00000
    115      -7.8485      2.00000
    116      -7.8300      2.00000
    117      -7.7778      2.00000
    118      -7.6100      2.00000
    119      -7.5935      2.00000
    120      -7.5401      2.00000
    121      -7.3708      2.00000
    122      -7.3519      2.00000
    123      -7.3002      2.00000
    124      -7.1320      2.00000
    125      -7.1086      2.00000
    126      -7.0586      2.00000
    127      -6.8938      2.00000
    128      -6.8777      2.00000
    129      -6.8235      2.00000
    130      -6.6606      2.00000
    131      -6.6458      2.00000
    132      -6.5883      2.00000
    133      -6.4153      2.00000
    134      -6.3801      2.00000
    135      -6.3302      2.00000
    136      -6.1790      2.00000
    137      -6.1389      2.00000
    138      -6.0669      2.00000
    139      -5.9391      2.00000
    140      -5.9286      2.00000
    141      -5.8649      2.00000
    142      -5.7346      2.00000
    143      -5.6814      2.00000
    144      -5.6307      2.00000
    145      -5.4660      2.00000
    146      -5.4253      2.00000
    147      -5.2394      2.00000
    148      -5.2016      2.00000
    149      -5.0845      2.00000
    150      -4.9415      2.00000
    151      -4.8674      2.00000
    152      -4.8250      2.00000
    153      -4.7431      2.00000
    154      -4.5876      2.00000
    155      -4.4429      2.00000
    156      -4.4188      2.00000
    157      -4.3816      2.00000
    158      -4.3679      2.00000
    159      -4.2892      2.00000
    160      -4.2749      1.93768
    161      -4.2459     -0.07093
    162      -4.0358      0.00000
    163      -3.7370      0.00000
    164      -3.5354      0.00000
    165      -3.4429      0.00000
    166      -3.3449      0.00000
    167      -3.1827      0.00000
    168      -3.1015      0.00000
    169      -3.0572      0.00000
    170      -2.7412      0.00000
    171      -2.6289      0.00000
    172      -2.5892      0.00000
    173      -2.3882      0.00000
    174      -2.3758      0.00000
    175      -2.2827      0.00000
    176      -2.1807      0.00000
    177      -2.1492      0.00000
    178      -2.0864      0.00000
    179      -1.9527      0.00000
    180      -1.9234      0.00000
    181      -1.9060      0.00000
    182      -1.6858      0.00000
    183      -1.6509      0.00000
    184      -1.6046      0.00000
    185      -1.5164      0.00000
    186      -1.4338      0.00000
    187      -1.3854      0.00000
    188      -1.3755      0.00000
    189      -1.2210      0.00000
    190      -1.1997      0.00000
    191      -1.1518      0.00000
    192      -0.9614      0.00000
    193      -0.9238      0.00000
    194      -0.9052      0.00000
    195      -0.7914      0.00000
    196      -0.7192      0.00000
    197      -0.6671      0.00000
    198      -0.5704      0.00000
    199      -0.4809      0.00000
    200      -0.4286      0.00000
    201      -0.3173      0.00000
    202      -0.2427      0.00000
    203      -0.2185      0.00000
    204      -0.1886      0.00000
    205      -0.1564      0.00000
    206      -0.0037      0.00000
    207       0.0428      0.00000
    208       0.0557      0.00000
    209       0.1878      0.00000
    210       0.1923      0.00000
    211       0.2359      0.00000
    212       0.2877      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4902      2.00000
      2     -25.3450      2.00000
      3     -25.3274      2.00000
      4     -25.1588      2.00000
      5     -24.6858      2.00000
      6     -24.5017      2.00000
      7     -24.2904      2.00000
      8     -24.0389      2.00000
      9     -23.7866      2.00000
     10     -23.5568      2.00000
     11     -23.3194      2.00000
     12     -23.0774      2.00000
     13     -22.8385      2.00000
     14     -22.6009      2.00000
     15     -22.3616      2.00000
     16     -22.1226      2.00000
     17     -21.8843      2.00000
     18     -21.6452      2.00000
     19     -21.4057      2.00000
     20     -21.1686      2.00000
     21     -20.9306      2.00000
     22     -20.6867      2.00000
     23     -20.4491      2.00000
     24     -20.2243      2.00000
     25     -19.9732      2.00000
     26     -19.7024      2.00000
     27     -19.5204      2.00000
     28     -19.3428      2.00000
     29     -18.8902      2.00000
     30     -18.8461      2.00000
     31     -18.8246      2.00000
     32     -18.7064      2.00000
     33     -17.1869      2.00000
     34     -17.0772      2.00000
     35     -17.0274      2.00000
     36     -16.8724      2.00000
     37     -16.2929      2.00000
     38     -16.1606      2.00000
     39     -15.9600      2.00000
     40     -15.7195      2.00000
     41     -15.4386      2.00000
     42     -15.2184      2.00000
     43     -14.9849      2.00000
     44     -14.7418      2.00000
     45     -14.5002      2.00000
     46     -14.2640      2.00000
     47     -14.0251      2.00000
     48     -13.7856      2.00000
     49     -13.5471      2.00000
     50     -13.3083      2.00000
     51     -13.0689      2.00000
     52     -12.8315      2.00000
     53     -12.5932      2.00000
     54     -12.3503      2.00000
     55     -12.1129      2.00000
     56     -11.9849      2.00000
     57     -11.9696      2.00000
     58     -11.9003      2.00000
     59     -11.8853      2.00000
     60     -11.8512      2.00000
     61     -11.7171      2.00000
     62     -11.6348      2.00000
     63     -11.6082      2.00000
     64     -11.5657      2.00000
     65     -11.4398      2.00000
     66     -11.3718      2.00000
     67     -11.3568      2.00000
     68     -11.2511      2.00000
     69     -11.1760      2.00000
     70     -11.1277      2.00000
     71     -11.1059      2.00000
     72     -11.0491      2.00000
     73     -10.9868      2.00000
     74     -10.8965      2.00000
     75     -10.8356      2.00000
     76     -10.8213      2.00000
     77     -10.6684      2.00000
     78     -10.5790      2.00000
     79     -10.5511      2.00000
     80     -10.5367      2.00000
     81     -10.4298      2.00000
     82     -10.3377      2.00000
     83     -10.3066      2.00000
     84     -10.3063      2.00000
     85     -10.2918      2.00000
     86     -10.1884      2.00000
     87     -10.1656      2.00000
     88     -10.1025      2.00000
     89     -10.0733      2.00000
     90      -9.9354      2.00000
     91      -9.8607      2.00000
     92      -9.8300      2.00000
     93      -9.6990      2.00000
     94      -9.6199      2.00000
     95      -9.5884      2.00000
     96      -9.4581      2.00000
     97      -9.3820      2.00000
     98      -9.3514      2.00000
     99      -9.2179      2.00000
    100      -9.1433      2.00000
    101      -9.1128      2.00000
    102      -8.9802      2.00000
    103      -8.9041      2.00000
    104      -8.8732      2.00000
    105      -8.7413      2.00000
    106      -8.6652      2.00000
    107      -8.6344      2.00000
    108      -8.5026      2.00000
    109      -8.4265      2.00000
    110      -8.3958      2.00000
    111      -8.2639      2.00000
    112      -8.1877      2.00000
    113      -8.1570      2.00000
    114      -8.0240      2.00000
    115      -7.9489      2.00000
    116      -7.9181      2.00000
    117      -7.7856      2.00000
    118      -7.7102      2.00000
    119      -7.6792      2.00000
    120      -7.5504      2.00000
    121      -7.4713      2.00000
    122      -7.4407      2.00000
    123      -7.3079      2.00000
    124      -7.2325      2.00000
    125      -7.2023      2.00000
    126      -7.0614      2.00000
    127      -6.9937      2.00000
    128      -6.9625      2.00000
    129      -6.8335      2.00000
    130      -6.7553      2.00000
    131      -6.7230      2.00000
    132      -6.6130      2.00000
    133      -6.5161      2.00000
    134      -6.4876      2.00000
    135      -6.3254      2.00000
    136      -6.2748      2.00000
    137      -6.2479      2.00000
    138      -6.0632      2.00000
    139      -6.0315      2.00000
    140      -5.9958      2.00000
    141      -5.8896      2.00000
    142      -5.7913      2.00000
    143      -5.7616      2.00000
    144      -5.6933      2.00000
    145      -5.5642      2.00000
    146      -5.5365      2.00000
    147      -5.3216      2.00000
    148      -5.2937      2.00000
    149      -5.0943      2.00000
    150      -5.0126      2.00000
    151      -4.9637      2.00000
    152      -4.8950      2.00000
    153      -4.7963      2.00000
    154      -4.6054      2.00000
    155      -4.5075      2.00000
    156      -4.4279      2.00000
    157      -4.4132      2.00000
    158      -4.3978      2.00000
    159      -4.3376      2.00000
    160      -4.3110      2.00000
    161      -4.2552     -0.14562
    162      -4.0907      0.00000
    163      -3.9092      0.00000
    164      -3.7024      0.00000
    165      -3.5448      0.00000
    166      -3.4355      0.00000
    167      -3.3254      0.00000
    168      -3.1787      0.00000
    169      -2.8736      0.00000
    170      -2.8483      0.00000
    171      -2.6224      0.00000
    172      -2.5654      0.00000
    173      -2.4399      0.00000
    174      -2.3336      0.00000
    175      -2.3007      0.00000
    176      -2.0997      0.00000
    177      -2.0857      0.00000
    178      -1.9415      0.00000
    179      -1.8552      0.00000
    180      -1.7991      0.00000
    181      -1.6287      0.00000
    182      -1.6063      0.00000
    183      -1.5558      0.00000
    184      -1.3694      0.00000
    185      -1.3607      0.00000
    186      -1.3144      0.00000
    187      -1.1597      0.00000
    188      -1.1255      0.00000
    189      -1.0761      0.00000
    190      -0.9218      0.00000
    191      -0.8865      0.00000
    192      -0.8331      0.00000
    193      -0.6735      0.00000
    194      -0.6441      0.00000
    195      -0.5936      0.00000
    196      -0.4846      0.00000
    197      -0.4069      0.00000
    198      -0.3565      0.00000
    199      -0.3230      0.00000
    200      -0.1686      0.00000
    201      -0.1561      0.00000
    202      -0.1174      0.00000
    203      -0.1053      0.00000
    204       0.0701      0.00000
    205       0.1054      0.00000
    206       0.1253      0.00000
    207       0.1679      0.00000
    208       0.3101      0.00000
    209       0.3442      0.00000
    210       0.3619      0.00000
    211       0.5485      0.00000
    212       0.5512      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5271      2.00000
      2     -25.3758      2.00000
      3     -25.3447      2.00000
      4     -25.1745      2.00000
      5     -24.7132      2.00000
      6     -24.5250      2.00000
      7     -24.3135      2.00000
      8     -24.0623      2.00000
      9     -23.8107      2.00000
     10     -23.5803      2.00000
     11     -23.3430      2.00000
     12     -23.1011      2.00000
     13     -22.8622      2.00000
     14     -22.6245      2.00000
     15     -22.3853      2.00000
     16     -22.1463      2.00000
     17     -21.9079      2.00000
     18     -21.6688      2.00000
     19     -21.4294      2.00000
     20     -21.1922      2.00000
     21     -20.9542      2.00000
     22     -20.7105      2.00000
     23     -20.4730      2.00000
     24     -20.2476      2.00000
     25     -19.9967      2.00000
     26     -19.7276      2.00000
     27     -19.5441      2.00000
     28     -19.3635      2.00000
     29     -18.9242      2.00000
     30     -18.8827      2.00000
     31     -18.8213      2.00000
     32     -18.7175      2.00000
     33     -17.2445      2.00000
     34     -17.1373      2.00000
     35     -17.0857      2.00000
     36     -16.9293      2.00000
     37     -16.3540      2.00000
     38     -16.2204      2.00000
     39     -16.0201      2.00000
     40     -15.7790      2.00000
     41     -15.4987      2.00000
     42     -15.2783      2.00000
     43     -15.0448      2.00000
     44     -14.8016      2.00000
     45     -14.5601      2.00000
     46     -14.3239      2.00000
     47     -14.0850      2.00000
     48     -13.8455      2.00000
     49     -13.6070      2.00000
     50     -13.3682      2.00000
     51     -13.1288      2.00000
     52     -12.8913      2.00000
     53     -12.6531      2.00000
     54     -12.4102      2.00000
     55     -12.1728      2.00000
     56     -12.0587      2.00000
     57     -11.9537      2.00000
     58     -11.9451      2.00000
     59     -11.8288      2.00000
     60     -11.6947      2.00000
     61     -11.6415      2.00000
     62     -11.5848      2.00000
     63     -11.4337      2.00000
     64     -11.4319      2.00000
     65     -11.4086      2.00000
     66     -11.2427      2.00000
     67     -11.2357      2.00000
     68     -11.2034      2.00000
     69     -11.1052      2.00000
     70     -11.0775      2.00000
     71     -11.0461      2.00000
     72     -11.0195      2.00000
     73     -10.9095      2.00000
     74     -10.9095      2.00000
     75     -10.7478      2.00000
     76     -10.6584      2.00000
     77     -10.6121      2.00000
     78     -10.5233      2.00000
     79     -10.4893      2.00000
     80     -10.4202      2.00000
     81     -10.3748      2.00000
     82     -10.3407      2.00000
     83     -10.3074      2.00000
     84     -10.2425      2.00000
     85     -10.2372      2.00000
     86     -10.1732      2.00000
     87     -10.0890      2.00000
     88     -10.0071      2.00000
     89      -9.9351      2.00000
     90      -9.8426      2.00000
     91      -9.7682      2.00000
     92      -9.6966      2.00000
     93      -9.5956      2.00000
     94      -9.5261      2.00000
     95      -9.4572      2.00000
     96      -9.3613      2.00000
     97      -9.2873      2.00000
     98      -9.2181      2.00000
     99      -9.1238      2.00000
    100      -9.0494      2.00000
    101      -8.9792      2.00000
    102      -8.8830      2.00000
    103      -8.8102      2.00000
    104      -8.7404      2.00000
    105      -8.6441      2.00000
    106      -8.5714      2.00000
    107      -8.5017      2.00000
    108      -8.4059      2.00000
    109      -8.3328      2.00000
    110      -8.2629      2.00000
    111      -8.1669      2.00000
    112      -8.0933      2.00000
    113      -8.0236      2.00000
    114      -7.9279      2.00000
    115      -7.8548      2.00000
    116      -7.7850      2.00000
    117      -7.6894      2.00000
    118      -7.6182      2.00000
    119      -7.5477      2.00000
    120      -7.4504      2.00000
    121      -7.3768      2.00000
    122      -7.3073      2.00000
    123      -7.2113      2.00000
    124      -7.1338      2.00000
    125      -7.0651      2.00000
    126      -6.9737      2.00000
    127      -6.9018      2.00000
    128      -6.8311      2.00000
    129      -6.7350      2.00000
    130      -6.6750      2.00000
    131      -6.5978      2.00000
    132      -6.4929      2.00000
    133      -6.4066      2.00000
    134      -6.3344      2.00000
    135      -6.2562      2.00000
    136      -6.1631      2.00000
    137      -6.0722      2.00000
    138      -6.0255      2.00000
    139      -5.9520      2.00000
    140      -5.8744      2.00000
    141      -5.7762      2.00000
    142      -5.7488      2.00000
    143      -5.6425      2.00000
    144      -5.5212      2.00000
    145      -5.4438      2.00000
    146      -5.3205      2.00000
    147      -5.2145      2.00000
    148      -5.1249      2.00000
    149      -5.1128      2.00000
    150      -4.8964      2.00000
    151      -4.8504      2.00000
    152      -4.7105      2.00000
    153      -4.6760      2.00000
    154      -4.5559      2.00000
    155      -4.4951      2.00000
    156      -4.4523      2.00000
    157      -4.3866      2.00000
    158      -4.3424      2.00000
    159      -4.3343      2.00000
    160      -4.2792      2.04607
    161      -4.2494      0.00000
    162      -3.9911      0.00000
    163      -3.8561      0.00000
    164      -3.5109      0.00000
    165      -3.1894      0.00000
    166      -3.1623      0.00000
    167      -3.1325      0.00000
    168      -3.0011      0.00000
    169      -2.8846      0.00000
    170      -2.8013      0.00000
    171      -2.6939      0.00000
    172      -2.5876      0.00000
    173      -2.4876      0.00000
    174      -2.3932      0.00000
    175      -2.2626      0.00000
    176      -2.2399      0.00000
    177      -2.2195      0.00000
    178      -2.1092      0.00000
    179      -2.0159      0.00000
    180      -1.9978      0.00000
    181      -1.9471      0.00000
    182      -1.7863      0.00000
    183      -1.7586      0.00000
    184      -1.7387      0.00000
    185      -1.5965      0.00000
    186      -1.5466      0.00000
    187      -1.5037      0.00000
    188      -1.4118      0.00000
    189      -1.2853      0.00000
    190      -1.2726      0.00000
    191      -1.0782      0.00000
    192      -1.0493      0.00000
    193      -1.0286      0.00000
    194      -0.8941      0.00000
    195      -0.8148      0.00000
    196      -0.7862      0.00000
    197      -0.6529      0.00000
    198      -0.5743      0.00000
    199      -0.5515      0.00000
    200      -0.5348      0.00000
    201      -0.3376      0.00000
    202      -0.3337      0.00000
    203      -0.3093      0.00000
    204      -0.1399      0.00000
    205      -0.0957      0.00000
    206      -0.0729      0.00000
    207      -0.0415      0.00000
    208       0.0891      0.00000
    209       0.1428      0.00000
    210       0.1691      0.00000
    211       0.2225      0.00000
    212       0.3166      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5133      2.00000
      2     -25.3635      2.00000
      3     -25.3386      2.00000
      4     -25.1683      2.00000
      5     -24.7028      2.00000
      6     -24.5161      2.00000
      7     -24.3047      2.00000
      8     -24.0534      2.00000
      9     -23.8015      2.00000
     10     -23.5714      2.00000
     11     -23.3340      2.00000
     12     -23.0921      2.00000
     13     -22.8532      2.00000
     14     -22.6155      2.00000
     15     -22.3763      2.00000
     16     -22.1372      2.00000
     17     -21.8989      2.00000
     18     -21.6598      2.00000
     19     -21.4204      2.00000
     20     -21.1832      2.00000
     21     -20.9452      2.00000
     22     -20.7014      2.00000
     23     -20.4639      2.00000
     24     -20.2387      2.00000
     25     -19.9877      2.00000
     26     -19.7180      2.00000
     27     -19.5351      2.00000
     28     -19.3557      2.00000
     29     -18.9117      2.00000
     30     -18.8704      2.00000
     31     -18.8206      2.00000
     32     -18.7131      2.00000
     33     -17.2226      2.00000
     34     -17.1146      2.00000
     35     -17.0636      2.00000
     36     -16.9079      2.00000
     37     -16.3310      2.00000
     38     -16.1978      2.00000
     39     -15.9975      2.00000
     40     -15.7566      2.00000
     41     -15.4760      2.00000
     42     -15.2557      2.00000
     43     -15.0222      2.00000
     44     -14.7790      2.00000
     45     -14.5375      2.00000
     46     -14.3013      2.00000
     47     -14.0624      2.00000
     48     -13.8229      2.00000
     49     -13.5844      2.00000
     50     -13.3456      2.00000
     51     -13.1062      2.00000
     52     -12.8687      2.00000
     53     -12.6305      2.00000
     54     -12.3876      2.00000
     55     -12.1502      2.00000
     56     -12.0089      2.00000
     57     -11.9354      2.00000
     58     -11.9226      2.00000
     59     -11.8200      2.00000
     60     -11.7032      2.00000
     61     -11.6769      2.00000
     62     -11.6721      2.00000
     63     -11.6070      2.00000
     64     -11.4092      2.00000
     65     -11.3498      2.00000
     66     -11.3334      2.00000
     67     -11.2620      2.00000
     68     -11.2245      2.00000
     69     -11.2132      2.00000
     70     -11.0806      2.00000
     71     -11.0272      2.00000
     72     -11.0237      2.00000
     73     -10.9955      2.00000
     74     -10.9122      2.00000
     75     -10.7363      2.00000
     76     -10.7071      2.00000
     77     -10.6518      2.00000
     78     -10.5891      2.00000
     79     -10.4715      2.00000
     80     -10.4517      2.00000
     81     -10.4084      2.00000
     82     -10.3508      2.00000
     83     -10.3205      2.00000
     84     -10.2438      2.00000
     85     -10.2221      2.00000
     86     -10.2197      2.00000
     87     -10.1617      2.00000
     88     -10.0051      2.00000
     89      -9.9831      2.00000
     90      -9.9272      2.00000
     91      -9.7605      2.00000
     92      -9.7417      2.00000
     93      -9.6864      2.00000
     94      -9.5208      2.00000
     95      -9.5017      2.00000
     96      -9.4478      2.00000
     97      -9.2840      2.00000
     98      -9.2640      2.00000
     99      -9.2085      2.00000
    100      -9.0447      2.00000
    101      -9.0251      2.00000
    102      -8.9698      2.00000
    103      -8.8052      2.00000
    104      -8.7858      2.00000
    105      -8.7308      2.00000
    106      -8.5667      2.00000
    107      -8.5473      2.00000
    108      -8.4921      2.00000
    109      -8.3280      2.00000
    110      -8.3087      2.00000
    111      -8.2533      2.00000
    112      -8.0890      2.00000
    113      -8.0690      2.00000
    114      -8.0141      2.00000
    115      -7.8503      2.00000
    116      -7.8306      2.00000
    117      -7.7755      2.00000
    118      -7.6117      2.00000
    119      -7.5942      2.00000
    120      -7.5378      2.00000
    121      -7.3725      2.00000
    122      -7.3525      2.00000
    123      -7.2979      2.00000
    124      -7.1338      2.00000
    125      -7.1092      2.00000
    126      -7.0563      2.00000
    127      -6.8957      2.00000
    128      -6.8783      2.00000
    129      -6.8210      2.00000
    130      -6.6612      2.00000
    131      -6.6475      2.00000
    132      -6.5861      2.00000
    133      -6.4167      2.00000
    134      -6.3798      2.00000
    135      -6.3291      2.00000
    136      -6.1808      2.00000
    137      -6.1398      2.00000
    138      -6.0639      2.00000
    139      -5.9409      2.00000
    140      -5.9308      2.00000
    141      -5.8617      2.00000
    142      -5.7349      2.00000
    143      -5.6819      2.00000
    144      -5.6270      2.00000
    145      -5.4681      2.00000
    146      -5.4230      2.00000
    147      -5.2519      2.00000
    148      -5.1997      2.00000
    149      -5.0759      2.00000
    150      -4.9335      2.00000
    151      -4.8904      2.00000
    152      -4.8079      2.00000
    153      -4.7378      2.00000
    154      -4.5982      2.00000
    155      -4.4379      2.00000
    156      -4.4215      2.00000
    157      -4.3963      2.00000
    158      -4.3613      2.00000
    159      -4.2889      2.00000
    160      -4.2695      1.83269
    161      -4.2692      0.42799
    162      -3.9598      0.00000
    163      -3.7954      0.00000
    164      -3.5449      0.00000
    165      -3.4465      0.00000
    166      -3.3300      0.00000
    167      -3.1426      0.00000
    168      -3.0866      0.00000
    169      -3.0258      0.00000
    170      -2.8562      0.00000
    171      -2.6677      0.00000
    172      -2.5949      0.00000
    173      -2.4047      0.00000
    174      -2.3491      0.00000
    175      -2.2310      0.00000
    176      -2.1377      0.00000
    177      -2.1277      0.00000
    178      -2.0187      0.00000
    179      -1.9542      0.00000
    180      -1.8850      0.00000
    181      -1.8578      0.00000
    182      -1.7558      0.00000
    183      -1.6975      0.00000
    184      -1.6213      0.00000
    185      -1.5822      0.00000
    186      -1.5120      0.00000
    187      -1.4515      0.00000
    188      -1.3657      0.00000
    189      -1.2853      0.00000
    190      -1.2198      0.00000
    191      -1.1332      0.00000
    192      -1.0630      0.00000
    193      -0.9804      0.00000
    194      -0.8928      0.00000
    195      -0.7396      0.00000
    196      -0.7149      0.00000
    197      -0.6490      0.00000
    198      -0.5425      0.00000
    199      -0.5004      0.00000
    200      -0.4099      0.00000
    201      -0.3213      0.00000
    202      -0.2621      0.00000
    203      -0.1706      0.00000
    204      -0.1537      0.00000
    205      -0.0374      0.00000
    206      -0.0216      0.00000
    207       0.0678      0.00000
    208       0.2152      0.00000
    209       0.2416      0.00000
    210       0.3059      0.00000
    211       0.3368      0.00000
    212       0.4555      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4902      2.00000
      2     -25.3452      2.00000
      3     -25.3273      2.00000
      4     -25.1588      2.00000
      5     -24.6858      2.00000
      6     -24.5018      2.00000
      7     -24.2904      2.00000
      8     -24.0389      2.00000
      9     -23.7866      2.00000
     10     -23.5568      2.00000
     11     -23.3194      2.00000
     12     -23.0774      2.00000
     13     -22.8385      2.00000
     14     -22.6009      2.00000
     15     -22.3616      2.00000
     16     -22.1226      2.00000
     17     -21.8843      2.00000
     18     -21.6452      2.00000
     19     -21.4057      2.00000
     20     -21.1686      2.00000
     21     -20.9306      2.00000
     22     -20.6867      2.00000
     23     -20.4491      2.00000
     24     -20.2243      2.00000
     25     -19.9732      2.00000
     26     -19.7024      2.00000
     27     -19.5204      2.00000
     28     -19.3428      2.00000
     29     -18.8901      2.00000
     30     -18.8462      2.00000
     31     -18.8246      2.00000
     32     -18.7064      2.00000
     33     -17.1870      2.00000
     34     -17.0775      2.00000
     35     -17.0271      2.00000
     36     -16.8723      2.00000
     37     -16.2929      2.00000
     38     -16.1606      2.00000
     39     -15.9600      2.00000
     40     -15.7195      2.00000
     41     -15.4387      2.00000
     42     -15.2184      2.00000
     43     -14.9849      2.00000
     44     -14.7418      2.00000
     45     -14.5002      2.00000
     46     -14.2640      2.00000
     47     -14.0251      2.00000
     48     -13.7856      2.00000
     49     -13.5471      2.00000
     50     -13.3083      2.00000
     51     -13.0690      2.00000
     52     -12.8315      2.00000
     53     -12.5932      2.00000
     54     -12.3503      2.00000
     55     -12.1129      2.00000
     56     -11.9792      2.00000
     57     -11.9630      2.00000
     58     -11.8854      2.00000
     59     -11.8684      2.00000
     60     -11.8513      2.00000
     61     -11.7437      2.00000
     62     -11.6348      2.00000
     63     -11.6310      2.00000
     64     -11.5712      2.00000
     65     -11.4941      2.00000
     66     -11.3718      2.00000
     67     -11.2980      2.00000
     68     -11.2364      2.00000
     69     -11.1760      2.00000
     70     -11.1276      2.00000
     71     -11.1151      2.00000
     72     -11.0419      2.00000
     73     -10.9869      2.00000
     74     -10.9013      2.00000
     75     -10.8357      2.00000
     76     -10.8149      2.00000
     77     -10.6794      2.00000
     78     -10.5778      2.00000
     79     -10.5510      2.00000
     80     -10.5451      2.00000
     81     -10.4333      2.00000
     82     -10.3272      2.00000
     83     -10.3068      2.00000
     84     -10.3013      2.00000
     85     -10.2916      2.00000
     86     -10.1886      2.00000
     87     -10.1745      2.00000
     88     -10.0975      2.00000
     89     -10.0665      2.00000
     90      -9.9445      2.00000
     91      -9.8575      2.00000
     92      -9.8270      2.00000
     93      -9.7074      2.00000
     94      -9.6150      2.00000
     95      -9.5854      2.00000
     96      -9.4661      2.00000
     97      -9.3766      2.00000
     98      -9.3471      2.00000
     99      -9.2265      2.00000
    100      -9.1387      2.00000
    101      -9.1087      2.00000
    102      -8.9887      2.00000
    103      -8.8994      2.00000
    104      -8.8696      2.00000
    105      -8.7497      2.00000
    106      -8.6603      2.00000
    107      -8.6305      2.00000
    108      -8.5110      2.00000
    109      -8.4217      2.00000
    110      -8.3919      2.00000
    111      -8.2724      2.00000
    112      -8.1829      2.00000
    113      -8.1532      2.00000
    114      -8.0324      2.00000
    115      -7.9441      2.00000
    116      -7.9142      2.00000
    117      -7.7941      2.00000
    118      -7.7053      2.00000
    119      -7.6752      2.00000
    120      -7.5590      2.00000
    121      -7.4665      2.00000
    122      -7.4370      2.00000
    123      -7.3163      2.00000
    124      -7.2279      2.00000
    125      -7.1985      2.00000
    126      -7.0696      2.00000
    127      -6.9891      2.00000
    128      -6.9579      2.00000
    129      -6.8425      2.00000
    130      -6.7500      2.00000
    131      -6.7190      2.00000
    132      -6.6218      2.00000
    133      -6.5116      2.00000
    134      -6.4856      2.00000
    135      -6.3315      2.00000
    136      -6.2724      2.00000
    137      -6.2428      2.00000
    138      -6.0698      2.00000
    139      -6.0311      2.00000
    140      -5.9856      2.00000
    141      -5.9031      2.00000
    142      -5.7868      2.00000
    143      -5.7587      2.00000
    144      -5.7008      2.00000
    145      -5.5577      2.00000
    146      -5.5382      2.00000
    147      -5.3138      2.00000
    148      -5.2904      2.00000
    149      -5.1102      2.00000
    150      -5.0031      2.00000
    151      -4.9566      2.00000
    152      -4.9176      2.00000
    153      -4.7936      2.00000
    154      -4.5977      2.00000
    155      -4.4927      2.00000
    156      -4.4301      2.00000
    157      -4.4033      2.00000
    158      -4.3967      2.00000
    159      -4.3383      2.00000
    160      -4.3270      2.00000
    161      -4.2696      1.26049
    162      -4.1040      0.00000
    163      -3.8617      0.00000
    164      -3.7251      0.00000
    165      -3.5497      0.00000
    166      -3.4305      0.00000
    167      -3.3312      0.00000
    168      -3.1560      0.00000
    169      -2.9306      0.00000
    170      -2.8350      0.00000
    171      -2.6192      0.00000
    172      -2.5604      0.00000
    173      -2.4034      0.00000
    174      -2.3136      0.00000
    175      -2.2478      0.00000
    176      -2.1515      0.00000
    177      -2.0863      0.00000
    178      -2.0242      0.00000
    179      -1.8703      0.00000
    180      -1.7953      0.00000
    181      -1.6225      0.00000
    182      -1.5978      0.00000
    183      -1.5354      0.00000
    184      -1.3981      0.00000
    185      -1.3564      0.00000
    186      -1.2908      0.00000
    187      -1.1484      0.00000
    188      -1.0614      0.00000
    189      -1.0487      0.00000
    190      -0.9048      0.00000
    191      -0.8463      0.00000
    192      -0.8166      0.00000
    193      -0.7379      0.00000
    194      -0.6654      0.00000
    195      -0.5747      0.00000
    196      -0.5421      0.00000
    197      -0.4296      0.00000
    198      -0.4031      0.00000
    199      -0.3373      0.00000
    200      -0.2674      0.00000
    201      -0.1885      0.00000
    202      -0.1009      0.00000
    203      -0.0829      0.00000
    204      -0.0027      0.00000
    205       0.0519      0.00000
    206       0.1394      0.00000
    207       0.1806      0.00000
    208       0.2665      0.00000
    209       0.2909      0.00000
    210       0.3813      0.00000
    211       0.5252      0.00000
    212       0.5292      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
 10.500  13.969   0.002  -0.002   0.000  -0.007   0.012  -0.000
 13.969  18.585   0.002  -0.003   0.000  -0.010   0.015  -0.000
  0.002   0.002  -4.580   0.012  -0.000   8.956  -0.019   0.000
 -0.002  -0.003   0.012  -4.603  -0.000  -0.019   8.992   0.000
  0.000   0.000  -0.000  -0.000  -4.575   0.000   0.000   8.949
 -0.007  -0.010   8.956  -0.019   0.000 -19.662   0.029  -0.000
  0.012   0.015  -0.019   8.992   0.000   0.029 -19.717  -0.000
 -0.000  -0.000   0.000   0.000   8.949  -0.000  -0.000 -19.652
 total augmentation occupancy for first ion, spin component:           1
  8.618  -3.874   0.497  -1.078   0.000   0.091  -0.202   0.000
 -3.874   1.862  -0.313   0.663   0.000  -0.055   0.122   0.000
  0.497  -0.313   1.402  -0.415   0.000   0.102  -0.064   0.000
 -1.078   0.663  -0.415   2.129   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.210   0.000   0.000   0.073
  0.091  -0.055   0.102  -0.065   0.000   0.009  -0.009   0.000
 -0.202   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      6.3913: real time      6.4403
    FORLOC:  cpu time      0.6082: real time      0.6113
    FORNL :  cpu time     48.2374: real time     48.6606
    STRESS:  cpu time    255.5864: real time    258.0176
    FORCOR:  cpu time      1.6591: real time      1.6776
    FORHAR:  cpu time      0.9207: real time      0.9249
    MIXING:  cpu time      0.1566: real time      0.1581
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -6.18745

 E6    (eV) :    -4.6241
 E8    (eV) :    -1.5633
 % E8        : 25.27
    FORVDW:  cpu time      0.7448: real time      0.7487

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   149.20173   149.20173   149.20173
  Ewald  437822.67964439419.60539************     0.00000 -3581.05298    -0.00000
  Hartree443255.30071443642.26391************     0.00000 -1034.00284    -0.00000
  E(xc)   -1252.15306 -1243.75232 -1213.01284    -0.00000   -17.20815    -0.00000
  Local  ************************876803.95453     0.00000  4203.61587    -0.00000
  n-local  -442.58372  -471.51081  -587.16879     0.15639    64.09821     0.04533
  augment    18.11769    18.01057    17.22131    -0.00000     0.46049    -0.00000
  Kinetic  5594.29554  5434.74336  4791.61153    -0.68842   359.08425    -0.24832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.95583    -7.59028    -6.60518     0.00000    -0.28918     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.41676     0.48675     9.13872     0.00000    -5.29431     0.00000
  in kB      -1.26719     0.25522     4.79176     0.00000    -2.77600     0.00000
  external pressure =        1.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E-13 0.374E+02 -.152E+04   0.308E-14 -.401E+02 0.153E+04   -.272E-19 0.229E+01 -.353E+01   -.248E-13 -.384E-01 -.814E+00
   0.312E-13 0.771E+02 -.142E+04   -.663E-14 -.789E+02 0.142E+04   -.284E-19 0.186E+01 -.416E+01   -.602E-14 0.273E-01 -.123E+01
   0.374E-13 0.562E+02 -.111E+04   0.872E-14 -.586E+02 0.112E+04   -.698E-20 0.251E+01 -.551E+01   -.736E-14 0.185E-01 -.146E+01
   -.310E-14 0.542E+02 0.679E+03   0.128E-13 -.565E+02 -.672E+03   0.215E-19 0.251E+01 -.554E+01   -.127E-13 0.900E-03 -.144E+01
   -.220E-14 0.546E+02 -.513E+03   0.631E-14 -.570E+02 0.520E+03   -.751E-20 0.251E+01 -.555E+01   -.916E-14 -.726E-03 -.144E+01
   -.274E-14 0.548E+02 0.482E+03   0.739E-14 -.571E+02 -.474E+03   0.115E-19 0.251E+01 -.555E+01   -.318E-13 0.500E-03 -.144E+01
   0.438E-13 0.548E+02 0.183E+03   -.328E-14 -.571E+02 -.176E+03   -.113E-19 0.251E+01 -.555E+01   0.417E-13 -.107E-03 -.144E+01
   -.170E-14 0.548E+02 0.282E+03   0.673E-14 -.571E+02 -.275E+03   0.256E-20 0.251E+01 -.555E+01   0.205E-13 -.336E-03 -.144E+01
   0.405E-13 0.547E+02 -.157E+02   0.233E-14 -.571E+02 0.229E+02   0.837E-20 0.251E+01 -.555E+01   0.506E-13 -.120E-05 -.144E+01
   0.565E-13 0.553E+02 0.581E+03   0.861E-15 -.577E+02 -.573E+03   -.920E-20 0.252E+01 -.557E+01   -.722E-13 -.265E-02 -.144E+01
   0.557E-13 0.494E+02 -.121E+04   0.774E-14 -.517E+02 0.122E+04   0.129E-20 0.252E+01 -.555E+01   -.174E-13 -.402E-01 -.142E+01
   -.615E-14 0.547E+02 0.837E+02   -.147E-14 -.571E+02 -.765E+02   0.116E-19 0.251E+01 -.555E+01   0.778E-13 0.872E-04 -.144E+01
   0.355E-13 0.547E+02 -.215E+03   0.699E-14 -.571E+02 0.222E+03   -.791E-20 0.251E+01 -.555E+01   -.268E-13 -.137E-03 -.144E+01
   0.610E-14 0.550E+02 -.712E+03   0.713E-14 -.574E+02 0.719E+03   -.112E-19 0.251E+01 -.554E+01   -.860E-13 0.265E-02 -.144E+01
   0.444E-13 0.560E+02 -.101E+04   0.277E-14 -.584E+02 0.102E+04   -.563E-20 0.248E+01 -.550E+01   0.288E-13 0.796E-02 -.143E+01
   -.774E-14 0.547E+02 -.115E+03   0.260E-16 -.571E+02 0.122E+03   0.996E-20 0.251E+01 -.555E+01   0.260E-13 -.673E-04 -.144E+01
   0.502E-13 0.548E+02 -.413E+03   0.763E-14 -.571E+02 0.421E+03   0.148E-20 0.251E+01 -.555E+01   -.224E-13 0.235E-03 -.144E+01
   -.195E-13 0.547E+02 -.314E+03   0.297E-14 -.571E+02 0.321E+03   -.117E-20 0.251E+01 -.555E+01   -.131E-14 0.108E-03 -.144E+01
   0.550E-13 0.547E+02 -.612E+03   0.276E-14 -.571E+02 0.619E+03   0.753E-20 0.251E+01 -.555E+01   -.583E-13 -.230E-03 -.144E+01
   -.543E-14 0.539E+02 -.910E+03   0.644E-14 -.563E+02 0.917E+03   0.710E-20 0.252E+01 -.557E+01   -.106E-13 -.592E-02 -.144E+01
   -.293E-16 0.577E+02 0.880E+03   0.649E-14 -.601E+02 -.873E+03   -.350E-19 0.256E+01 -.559E+01   0.317E-13 0.265E-02 -.144E+01
   0.448E-13 0.546E+02 0.382E+03   0.384E-14 -.569E+02 -.375E+03   -.186E-20 0.251E+01 -.554E+01   -.311E-13 0.714E-03 -.144E+01
   0.676E-14 0.781E+02 0.126E+04   0.690E-14 -.807E+02 -.125E+04   0.156E-17 0.181E+01 -.569E+01   0.746E-14 0.242E+00 -.105E+01
   0.333E-13 0.326E+02 0.132E+04   0.494E-16 -.359E+02 -.131E+04   -.214E-19 0.224E+01 -.526E+01   -.229E-13 0.996E-01 -.705E+00
   0.368E-13 0.240E+02 -.158E+04   0.150E-14 -.270E+02 0.158E+04   -.822E-19 0.230E+01 -.352E+01   -.921E-13 0.685E-01 -.458E+00
   0.540E-13 0.535E+02 0.781E+03   0.305E-14 -.558E+02 -.774E+03   -.785E-20 0.250E+01 -.552E+01   0.134E-13 0.864E-02 -.144E+01
   0.795E-14 0.423E+02 0.108E+04   0.705E-14 -.448E+02 -.107E+04   0.593E-18 0.245E+01 -.513E+01   0.664E-13 0.340E-01 -.131E+01
   0.228E-13 0.546E+02 -.812E+03   0.300E-14 -.570E+02 0.819E+03   0.174E-20 0.252E+01 -.555E+01   -.326E-13 -.171E-02 -.145E+01
   0.384E-13 0.623E+02 0.119E+04   0.384E-14 -.648E+02 -.118E+04   -.271E-18 0.192E+01 -.538E+01   0.540E-13 0.212E+00 -.124E+01
   0.468E-13 0.561E+02 0.973E+03   0.318E-14 -.585E+02 -.965E+03   0.380E-19 0.257E+01 -.562E+01   0.704E-13 -.785E-02 -.140E+01
   -.665E-14 0.541E+02 -.130E+04   0.603E-14 -.565E+02 0.131E+04   0.384E-21 0.256E+01 -.569E+01   -.341E-13 0.133E-01 -.135E+01
   0.571E-14 0.889E+02 -.161E+04   0.331E-14 -.909E+02 0.161E+04   -.464E-18 0.112E+01 -.291E+01   -.109E-12 -.510E-02 0.279E-01
   0.602E-14 0.136E+02 0.272E+03   0.134E-14 -.160E+02 -.266E+03   -.137E-20 0.245E+01 -.548E+01   0.829E-15 0.352E-01 -.362E+00
   -.151E-15 0.271E+02 -.411E+03   -.405E-15 -.292E+02 0.416E+03   0.103E-20 0.242E+01 -.536E+01   -.138E-13 -.233E-01 0.163E+00
   -.609E-15 0.134E+02 -.400E+01   -.242E-17 -.157E+02 0.964E+01   0.246E-21 0.246E+01 -.548E+01   0.912E-14 0.222E-04 -.361E+00
   0.495E-14 0.134E+02 -.786E+02   -.931E-15 -.157E+02 0.842E+02   -.526E-21 0.246E+01 -.548E+01   -.913E-14 -.361E-04 -.361E+00
   0.713E-14 0.856E+01 -.414E+03   -.129E-14 -.107E+02 0.419E+03   0.224E-19 0.246E+01 -.538E+01   -.120E-13 0.122E-01 0.182E-01
   0.952E-14 0.109E+02 0.311E+03   -.385E-15 -.133E+02 -.305E+03   0.370E-21 0.247E+01 -.551E+01   -.118E-14 0.173E-01 -.279E+00
   -.166E-15 0.134E+02 -.537E+02   -.112E-14 -.157E+02 0.594E+02   -.662E-21 0.246E+01 -.548E+01   0.141E-15 -.512E-05 -.361E+00
   0.555E-14 0.134E+02 -.128E+03   0.472E-15 -.157E+02 0.134E+03   0.746E-21 0.246E+01 -.548E+01   -.372E-14 0.841E-04 -.361E+00
   0.969E-14 0.141E+02 -.277E+03   -.806E-15 -.164E+02 0.283E+03   0.563E-22 0.246E+01 -.548E+01   0.563E-14 0.423E-02 -.356E+00
   -.417E-15 0.135E+02 -.203E+03   -.320E-14 -.158E+02 0.209E+03   -.819E-21 0.246E+01 -.548E+01   -.620E-14 0.124E-02 -.362E+00
   -.323E-15 0.992E+01 -.408E+03   -.106E-14 -.120E+02 0.413E+03   -.126E-21 0.244E+01 -.541E+01   -.170E-14 -.308E-01 -.807E-01
   0.399E-15 0.139E+02 -.347E+03   -.246E-14 -.163E+02 0.353E+03   0.514E-20 0.246E+01 -.548E+01   -.596E-14 0.180E-01 -.325E+00
   0.692E-14 0.134E+02 -.289E+02   -.720E-15 -.157E+02 0.345E+02   -.586E-21 0.246E+01 -.548E+01   0.404E-14 0.207E-04 -.361E+00
   0.483E-14 0.256E+02 -.387E+03   -.219E-14 -.278E+02 0.392E+03   0.160E-19 0.241E+01 -.540E+01   0.645E-15 -.373E-02 -.233E+00
   0.479E-14 0.131E+02 0.170E+03   -.297E-14 -.155E+02 -.164E+03   0.143E-20 0.246E+01 -.548E+01   0.355E-14 0.137E-02 -.361E+00
   0.121E-14 0.137E+02 -.304E+03   -.680E-15 -.160E+02 0.309E+03   0.649E-21 0.246E+01 -.548E+01   -.856E-14 0.954E-02 -.369E+00
   0.253E-15 0.119E+02 0.244E+03   -.161E-14 -.142E+02 -.239E+03   0.193E-19 0.245E+01 -.547E+01   0.333E-14 0.115E-01 -.361E+00
   -.440E-15 0.137E+02 0.195E+03   -.334E-14 -.161E+02 -.189E+03   -.203E-20 0.246E+01 -.548E+01   0.603E-14 0.741E-03 -.363E+00
   0.697E-14 0.134E+02 0.120E+03   -.910E-15 -.158E+02 -.115E+03   0.147E-21 0.246E+01 -.548E+01   -.271E-14 -.346E-03 -.361E+00
   0.445E-16 0.133E+02 -.153E+03   -.146E-14 -.157E+02 0.159E+03   -.860E-23 0.246E+01 -.548E+01   -.380E-14 -.353E-03 -.361E+00
   -.600E-15 0.134E+02 -.103E+03   -.797E-15 -.157E+02 0.109E+03   -.182E-21 0.246E+01 -.548E+01   -.444E-14 0.994E-04 -.361E+00
   0.735E-16 0.133E+02 0.145E+03   -.153E-14 -.157E+02 -.139E+03   0.749E-21 0.246E+01 -.548E+01   -.945E-15 -.777E-04 -.360E+00
   0.627E-14 0.133E+02 0.705E+02   0.674E-16 -.157E+02 -.649E+02   -.568E-21 0.246E+01 -.548E+01   0.432E-15 0.849E-04 -.361E+00
   0.488E-14 0.137E+02 0.219E+03   -.235E-14 -.161E+02 -.213E+03   0.103E-21 0.246E+01 -.548E+01   0.596E-14 -.117E-02 -.358E+00
   0.676E-14 0.132E+02 -.228E+03   -.310E-14 -.156E+02 0.234E+03   0.436E-21 0.246E+01 -.548E+01   0.177E-14 -.111E-02 -.363E+00
   0.150E-14 0.172E+02 0.293E+03   0.308E-15 -.197E+02 -.287E+03   -.110E-19 0.246E+01 -.550E+01   -.253E-15 0.330E-01 -.341E+00
   -.395E-15 0.134E+02 0.954E+02   -.842E-15 -.157E+02 -.898E+02   0.378E-21 0.246E+01 -.548E+01   0.350E-14 0.115E-03 -.361E+00
   0.727E-14 0.134E+02 0.209E+02   -.183E-14 -.157E+02 -.152E+02   0.323E-21 0.246E+01 -.548E+01   0.360E-14 -.117E-04 -.361E+00
   0.731E-14 0.110E+02 -.327E+03   -.800E-15 -.133E+02 0.333E+03   -.273E-20 0.246E+01 -.548E+01   -.108E-13 -.980E-02 -.342E+00
   0.168E-15 0.131E+02 -.252E+03   -.133E-14 -.154E+02 0.258E+03   0.221E-21 0.246E+01 -.548E+01   0.230E-14 -.174E-02 -.359E+00
   0.231E-15 0.134E+02 0.457E+02   -.183E-14 -.157E+02 -.400E+02   0.263E-21 0.246E+01 -.548E+01   0.118E-14 -.569E-04 -.361E+00
   0.403E-14 0.134E+02 -.178E+03   -.225E-14 -.157E+02 0.184E+03   0.165E-21 0.246E+01 -.548E+01   -.980E-14 0.415E-04 -.361E+00
   -.153E-14 -.591E+02 -.121E+04   0.113E-13 0.748E+02 0.118E+04   -.257E-20 -.154E+02 0.348E+02   -.287E-13 -.379E-02 -.174E+01
   0.720E-13 -.566E+02 -.844E+03   0.617E-14 0.722E+02 0.811E+03   0.295E-20 -.154E+02 0.350E+02   0.162E-14 0.414E-02 -.180E+01
   0.826E-13 -.604E+02 -.110E+04   0.968E-14 0.760E+02 0.106E+04   0.835E-21 -.154E+02 0.349E+02   0.565E-13 -.262E-01 -.181E+01
   -.584E-14 -.648E+02 -.149E+04   0.624E-14 0.804E+02 0.145E+04   0.106E-18 -.150E+02 0.352E+02   -.596E-13 0.461E-01 -.155E+01
   0.845E-13 -.439E+02 -.134E+04   0.594E-14 0.598E+02 0.131E+04   0.567E-19 -.157E+02 0.353E+02   -.407E-13 0.521E-01 -.172E+01
   0.676E-15 -.557E+02 -.971E+03   -.308E-15 0.713E+02 0.938E+03   0.880E-20 -.154E+02 0.350E+02   0.732E-13 0.140E-01 -.181E+01
   0.640E-13 -.572E+02 -.597E+03   0.546E-15 0.728E+02 0.564E+03   0.114E-19 -.154E+02 0.350E+02   -.842E-13 -.301E-03 -.181E+01
   0.675E-13 -.572E+02 0.397E+03   0.385E-14 0.728E+02 -.430E+03   0.709E-20 -.154E+02 0.350E+02   0.635E-13 0.517E-04 -.180E+01
   0.624E-13 -.572E+02 -.348E+03   0.216E-14 0.729E+02 0.315E+03   -.206E-19 -.154E+02 0.350E+02   -.574E-13 -.376E-03 -.180E+01
   -.375E-14 -.225E+02 0.196E+04   -.396E-14 0.375E+02 -.200E+04   -.163E-17 -.141E+02 0.381E+02   -.230E-13 0.165E+00 0.537E+00
   0.657E-13 -.101E+03 0.199E+04   -.106E-13 0.120E+03 -.203E+04   0.307E-18 -.172E+02 0.388E+02   -.719E-13 -.402E+00 0.116E+01
   -.107E-13 -.889E+02 0.178E+04   -.164E-14 0.106E+03 -.181E+04   -.926E-18 -.165E+02 0.362E+02   0.112E-12 -.120E+00 -.995E+00
   0.740E-13 -.374E+02 0.191E+04   -.106E-13 0.526E+02 -.194E+04   -.136E-17 -.145E+02 0.378E+02   0.677E-13 0.233E+00 -.124E+00
   -.998E-15 -.495E+02 0.152E+04   -.233E-14 0.652E+02 -.155E+04   -.432E-19 -.154E+02 0.348E+02   -.151E-13 -.213E-01 -.175E+01
   0.903E-13 -.569E+02 0.163E+04   -.571E-14 0.727E+02 -.166E+04   -.117E-19 -.155E+02 0.348E+02   0.728E-13 -.483E-01 -.160E+01
   -.273E-14 -.590E+02 0.127E+04   0.192E-14 0.747E+02 -.130E+04   -.658E-20 -.154E+02 0.350E+02   -.401E-13 0.584E-02 -.179E+01
   0.730E-13 -.590E+02 0.140E+04   -.313E-14 0.747E+02 -.143E+04   -.172E-20 -.154E+02 0.350E+02   -.669E-13 0.118E-01 -.179E+01
   0.290E-14 -.569E+02 0.102E+04   0.831E-14 0.725E+02 -.105E+04   -.632E-20 -.154E+02 0.350E+02   -.721E-13 0.623E-03 -.181E+01
   0.674E-13 -.560E+02 0.114E+04   0.567E-15 0.717E+02 -.117E+04   -.244E-19 -.154E+02 0.349E+02   -.153E-12 -.622E-02 -.180E+01
   -.620E-14 -.571E+02 0.770E+03   0.373E-14 0.728E+02 -.803E+03   0.180E-19 -.154E+02 0.350E+02   -.226E-14 -.609E-03 -.180E+01
   0.628E-13 -.576E+02 0.894E+03   0.120E-14 0.732E+02 -.927E+03   -.836E-20 -.154E+02 0.350E+02   -.830E-13 0.201E-02 -.180E+01
   -.706E-14 -.572E+02 0.522E+03   -.960E-14 0.729E+02 -.555E+03   0.236E-19 -.154E+02 0.350E+02   0.109E-12 0.249E-03 -.180E+01
   0.516E-13 -.570E+02 0.646E+03   -.378E-14 0.727E+02 -.679E+03   -.141E-19 -.154E+02 0.350E+02   0.397E-13 -.370E-03 -.180E+01
   -.197E-14 -.571E+02 0.273E+03   -.387E-14 0.728E+02 -.306E+03   0.147E-19 -.154E+02 0.350E+02   0.389E-13 -.125E-03 -.180E+01
   -.116E-13 -.334E+02 -.165E+04   0.547E-14 0.492E+02 0.162E+04   0.541E-18 -.149E+02 0.342E+02   -.944E-13 0.142E+00 -.886E+00
   -.212E-14 -.572E+02 0.245E+02   0.271E-15 0.728E+02 -.574E+02   0.103E-19 -.154E+02 0.350E+02   0.164E-13 0.220E-04 -.180E+01
   0.671E-13 -.572E+02 0.149E+03   -.460E-14 0.728E+02 -.182E+03   -.511E-20 -.154E+02 0.350E+02   -.605E-14 -.893E-04 -.180E+01
   0.437E-14 -.572E+02 -.224E+03   -.268E-14 0.728E+02 0.191E+03   -.139E-19 -.154E+02 0.350E+02   0.478E-15 -.422E-03 -.181E+01
   0.566E-13 -.571E+02 -.998E+02   -.233E-14 0.728E+02 0.669E+02   0.146E-19 -.154E+02 0.350E+02   -.175E-13 0.205E-03 -.180E+01
   -.175E-14 -.570E+02 -.473E+03   -.989E-14 0.726E+02 0.440E+03   0.252E-19 -.154E+02 0.350E+02   -.156E-12 0.164E-02 -.181E+01
   0.633E-14 -.578E+02 -.721E+03   -.645E-14 0.734E+02 0.688E+03   -.329E-20 -.154E+02 0.349E+02   -.786E-13 -.484E-02 -.180E+01
   0.543E-13 -.853E+02 -.158E+04   -.166E-14 0.101E+03 0.154E+04   -.102E-18 -.146E+02 0.353E+02   -.117E-12 0.568E-01 -.119E+01
 -----------------------------------------------------------------------------------------------
   0.187E-11 0.352E+03 -.679E+03   0.739E-13 -.554E-12 0.364E-11   -.171E-17 -.337E+03 0.786E+03   -.879E-12 0.808E+00 -.991E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -22.77279     51.02000         0.000000     -0.651809      1.080169
      2.00932    -19.73565     50.05063        -0.000000     -0.093552      0.359043
      0.00000    -21.04207     47.14250         0.000000     -0.039922      0.130738
      0.00000     -8.04489     29.69375         0.000000     -0.025872      0.116825
      0.00000    -13.23706     41.32625         0.000000     -0.023452      0.108870
      0.00000    -14.11917     31.63250         0.000000     -0.023367      0.108532
      2.00932    -12.81275     34.54063         0.000000     -0.023429      0.108829
      0.00000     -9.77561     33.57125        -0.000000     -0.023671      0.109544
      2.00932     -8.46919     36.47938         0.000000     -0.023741      0.109690
      2.00932    -11.08203     30.66313        -0.000000     -0.021908      0.105277
      2.00932    -13.66136     48.11188        -0.000000     -0.030914      0.117374
      0.00000    -15.84990     35.51000        -0.000000     -0.023732      0.109619
      2.00932    -14.54348     38.41813        -0.000000     -0.023690      0.109434
      0.00000    -19.31134     43.26500        -0.000000     -0.024273      0.110518
      2.00932    -18.00492     46.17313         0.000000     -0.027134      0.122061
      0.00000    -11.50633     37.44875         0.000000     -0.023647      0.109399
      2.00932    -10.19991     40.35688         0.000000     -0.023810      0.109428
      0.00000    -17.58062     39.38750         0.000000     -0.023839      0.109679
      2.00932    -16.27420     42.29563         0.000000     -0.023646      0.109961
      0.00000    -14.96778     45.20375         0.000000     -0.021786      0.105581
      0.00000    -12.38845     27.75500        -0.000000     -0.032512      0.111869
      2.00932     -6.73847     32.60188         0.000000     -0.024374      0.111392
      0.00000    -10.65773     23.87750        -0.000000     -0.695388      1.700646
      2.00932     -7.62058     22.90813        -0.000000     -1.134055      2.480683
      2.00932    -15.39208     51.98938         0.000000     -0.744602      0.960153
      2.00932     -5.00775     28.72438        -0.000000     -0.029951      0.120382
      0.00000     -6.31417     25.81625        -0.000000     -0.286298      0.634214
      2.00932    -11.93064     44.23438         0.000000     -0.023956      0.108625
      2.00932     -3.27702     24.84688         0.000000     -0.507297      1.344509
      2.00932     -9.35131     26.78563        -0.000000     -0.041571      0.139667
      0.00000    -16.69850     49.08125        -0.000000     -0.034447      0.141400
      0.00000    -18.42923     52.95875         0.000000     -1.062426      2.441792
      2.00932     -3.72228     25.84444         0.000000     -0.136196     -0.287520
      0.00000    -18.87449     53.95631         0.000000      0.125071     -0.657629
      0.00000    -16.29516     36.50756         0.000000     -0.051021     -0.271271
      2.00932    -14.98874     39.41569         0.000000     -0.051079     -0.270918
      2.00932    -15.83735     52.98694         0.000000      0.146553     -0.473499
      2.00932     -8.06585     23.90569         0.000000     -0.064840     -0.153700
      0.00000    -11.95160     38.44631         0.000000     -0.051168     -0.270867
      2.00932    -10.64518     41.35444         0.000000     -0.051143     -0.271310
      2.00932    -18.45018     47.17069         0.000000     -0.032733     -0.302236
      0.00000    -19.75660     44.26256         0.000000     -0.049906     -0.274124
      0.00000    -23.21805     52.01756         0.000000      0.162234     -0.516149
      0.00000    -17.14376     50.07881        -0.000000     -0.083870     -0.164195
      2.00932     -8.91445     37.47694         0.000000     -0.050983     -0.271174
      2.00932    -20.18091     51.04819         0.000000      0.030265     -0.378209
      2.00932     -5.45301     29.72194         0.000000     -0.049316     -0.276533
      0.00000    -21.48733     48.14006        -0.000000     -0.052796     -0.274414
      0.00000     -6.75943     26.81381         0.000000     -0.028350     -0.258751
      0.00000    -12.83371     28.75256         0.000000     -0.055677     -0.265223
      2.00932    -11.52729     31.66069         0.000000     -0.052011     -0.268918
      0.00000    -13.68232     42.32381        -0.000000     -0.051801     -0.269731
      0.00000    -18.02588     40.38506         0.000000     -0.050775     -0.271537
      0.00000     -8.49015     30.69131         0.000000     -0.049371     -0.270298
      2.00932     -7.18373     33.59944         0.000000     -0.050652     -0.271558
      2.00932     -9.79657     27.78319         0.000000     -0.052364     -0.251454
      2.00932    -12.37590     45.23194        -0.000000     -0.053220     -0.269483
      0.00000    -11.10299     24.87506         0.000000     -0.162662     -0.224906
      0.00000    -14.56443     32.63006         0.000000     -0.051508     -0.271693
      2.00932    -13.25802     35.53819        -0.000000     -0.051240     -0.270887
      2.00932    -14.10662     49.10944        -0.000000     -0.051981     -0.262545
      0.00000    -15.41304     46.20131         0.000000     -0.055785     -0.258623
      0.00000    -10.22087     34.56881         0.000000     -0.051025     -0.270613
      2.00932    -16.71946     43.29319        -0.000000     -0.050043     -0.272188
      0.00000    -16.22573     48.02205         0.000000      0.097972      0.104026
      2.00932    -17.53215     45.11393         0.000000      0.071483      0.163372
      2.00932    -13.18859     47.05268        -0.000000      0.083456      0.153152
      0.00000    -22.30001     49.96080        -0.000000      0.502982     -0.464168
      2.00932    -19.26287     48.99143        -0.000000      0.021165      0.196181
      0.00000    -20.56929     46.08330        -0.000000      0.085161      0.149292
      2.00932    -11.45786     43.17518         0.000000      0.076619      0.160705
      2.00932     -7.99642     35.42018        -0.000000      0.075562      0.161111
      2.00932    -15.80143     41.23643        -0.000000      0.075531      0.160964
      0.00000    -10.18495     22.81830        -0.000000      0.896127     -1.605587
      2.00932     -7.14781     21.84892        -0.000000      1.178513     -2.422703
      0.00000     -5.84139     24.75705         0.000000      0.316590     -0.500575
      2.00932     -2.80425     23.78767         0.000000      0.733193     -1.208212
      0.00000    -11.91568     26.69580         0.000000      0.100968      0.134828
      2.00932     -8.87853     25.72643        -0.000000      0.084490      0.082013
      0.00000     -7.57211     28.63455         0.000000      0.066801      0.164128
      2.00932     -4.53497     27.66518        -0.000000      0.085155      0.165800
      0.00000    -13.64640     30.57330         0.000000      0.078981      0.161128
      2.00932    -10.60926     29.60393        -0.000000      0.076536      0.156901
      0.00000     -9.30284     32.51205        -0.000000      0.074980      0.160664
      2.00932     -6.26569     31.54268         0.000000      0.075027      0.162560
      0.00000    -15.37712     34.45080         0.000000      0.076036      0.161033
      2.00932    -12.33998     33.48143         0.000000      0.076398      0.160387
      0.00000    -11.03356     36.38955         0.000000      0.075808      0.160957
      0.00000    -17.95645     51.89955         0.000000      0.907347     -1.707131
      0.00000    -17.10785     38.32830         0.000000      0.075744      0.160907
      2.00932    -14.07070     37.35893         0.000000      0.075899      0.160927
      0.00000    -12.76428     40.26705         0.000000      0.076053      0.160574
      2.00932     -9.72714     39.29768        -0.000000      0.075860      0.160796
      0.00000    -18.83857     42.20580        -0.000000      0.075559      0.161478
      0.00000    -14.49501     44.14455        -0.000000      0.076833      0.158146
      2.00932    -14.91931     50.93018        -0.000000      0.544633     -0.377399
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.037654      7.196999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -638.97267261 eV

  energy  without entropy=     -638.97267261  energy(sigma->0) =     -638.97267261
 


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


    POTLOK:  cpu time      1.2841: real time      1.3085


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


 writing wavefunctions
     LOOP+:  cpu time   8694.2939: real time   8777.9541
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.269255;  320.000000 electrons
         Band energy:-0.384253E+04;  BLOECHL correction:   -0.001482

 total amount of memory used by VASP MPI-rank0   766341. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     152964. kBytes
   fftplans  :      81983. kBytes
   grid      :     142373. kBytes
   one-center:         73. kBytes
   wavefun   :     358948. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8791.003
                            User time (sec):     8691.565
                          System time (sec):       99.438
                         Elapsed time (sec):     8953.766
  
                   Maximum memory used (kb):     1393292.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       893717
                          Major page faults:          110
                 Voluntary context switches:         2105
