 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  01:40:38
 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
   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  0.224  0.000  0.015-  43 1.09  74 1.16
   2  0.741  0.500  0.515-  46 1.09  69 1.16
   3  0.707  0.000  0.015-  48 1.09  68 1.16
   4  0.397  0.000  0.015-  54 1.09  84 1.16
   5  0.603  0.000  0.015-  52 1.09  95 1.16
   6  0.431  0.000  0.015-  59 1.09  86 1.16
   7  0.466  0.500  0.515-  60 1.09  87 1.16
   8  0.466  0.000  0.015-  63 1.09  88 1.16
   9  0.500  0.500  0.515-  45 1.09  72 1.16
  10  0.397  0.500  0.515-  51 1.09  83 1.16
  11  0.707  0.500  0.515-  61 1.09  67 1.16
  12  0.500  0.000  0.015-  35 1.09  90 1.16
  13  0.534  0.500  0.515-  36 1.09  91 1.16
  14  0.638  0.000  0.015-  42 1.09  70 1.16
  15  0.672  0.500  0.515-  41 1.09  66 1.16
  16  0.534  0.000  0.015-  39 1.09  92 1.16
  17  0.569  0.500  0.515-  40 1.09  93 1.16
  18  0.569  0.000  0.015-  53 1.09  94 1.16
  19  0.603  0.500  0.515-  64 1.09  73 1.16
  20  0.672  0.000  0.015-  62 1.09  65 1.16
  21  0.362  0.000  0.015-  50 1.09  82 1.16
  22  0.431  0.500  0.515-  55 1.09  85 1.16
  23  0.293  0.000  0.015-  58 1.09  78 1.16
  24  0.259  0.500  0.515-  38 1.09  75 1.16
  25  0.224  0.500  0.515-  37 1.09  96 1.16
  26  0.362  0.500  0.515-  47 1.09  81 1.16
  27  0.328  0.000  0.015-  49 1.09  80 1.16
  28  0.638  0.500  0.515-  57 1.09  71 1.16
  29  0.293  0.500  0.515-  33 1.09  77 1.16
  30  0.328  0.500  0.515-  56 1.09  79 1.16
  31  0.741  0.000  0.015-  44 1.09  89 1.16
  32  0.259  0.000  0.015-  34 1.09  76 1.16
  33  0.293  0.500  0.772-  29 1.09
  34  0.259  0.000  0.272-  32 1.09
  35  0.500  0.000  0.272-  12 1.09
  36  0.534  0.500  0.772-  13 1.09
  37  0.224  0.500  0.772-  25 1.09
  38  0.259  0.500  0.772-  24 1.09
  39  0.534  0.000  0.272-  16 1.09
  40  0.569  0.500  0.772-  17 1.09
  41  0.672  0.500  0.772-  15 1.09
  42  0.638  0.000  0.272-  14 1.09
  43  0.224  0.000  0.272-   1 1.09
  44  0.741  0.000  0.272-  31 1.09
  45  0.500  0.500  0.772-   9 1.09
  46  0.741  0.500  0.772-   2 1.09
  47  0.362  0.500  0.772-  26 1.09
  48  0.707  0.000  0.272-   3 1.09
  49  0.328  0.000  0.272-  27 1.09
  50  0.362  0.000  0.272-  21 1.09
  51  0.397  0.500  0.772-  10 1.09
  52  0.603  0.000  0.272-   5 1.09
  53  0.569  0.000  0.272-  18 1.09
  54  0.397  0.000  0.272-   4 1.09
  55  0.431  0.500  0.772-  22 1.09
  56  0.328  0.500  0.772-  30 1.09
  57  0.638  0.500  0.772-  28 1.09
  58  0.293  0.000  0.272-  23 1.09
  59  0.431  0.000  0.272-   6 1.09
  60  0.466  0.500  0.772-   7 1.09
  61  0.707  0.500  0.772-  11 1.09
  62  0.672  0.000  0.272-  20 1.09
  63  0.466  0.000  0.272-   8 1.09
  64  0.603  0.500  0.772-  19 1.09
  65  0.672  0.000  0.741-  20 1.16
  66  0.672  0.500  0.241-  15 1.16
  67  0.707  0.500  0.241-  11 1.16
  68  0.707  0.000  0.741-   3 1.16
  69  0.741  0.500  0.241-   2 1.16
  70  0.638  0.000  0.741-  14 1.16
  71  0.638  0.500  0.241-  28 1.16
  72  0.500  0.500  0.241-   9 1.16
  73  0.603  0.500  0.241-  19 1.16
  74  0.224  0.000  0.741-   1 1.16
  75  0.259  0.500  0.241-  24 1.16
  76  0.259  0.000  0.741-  32 1.16
  77  0.293  0.500  0.241-  29 1.16
  78  0.293  0.000  0.741-  23 1.16
  79  0.328  0.500  0.241-  30 1.16
  80  0.328  0.000  0.741-  27 1.16
  81  0.362  0.500  0.241-  26 1.16
  82  0.362  0.000  0.741-  21 1.16
  83  0.397  0.500  0.241-  10 1.16
  84  0.397  0.000  0.741-   4 1.16
  85  0.431  0.500  0.241-  22 1.16
  86  0.431  0.000  0.741-   6 1.16
  87  0.466  0.500  0.241-   7 1.16
  88  0.466  0.000  0.741-   8 1.16
  89  0.741  0.000  0.741-  31 1.16
  90  0.500  0.000  0.741-  12 1.16
  91  0.534  0.500  0.241-  13 1.16
  92  0.534  0.000  0.741-  16 1.16
  93  0.569  0.500  0.241-  17 1.16
  94  0.569  0.000  0.741-  18 1.16
  95  0.603  0.000  0.741-   5 1.16
  96  0.224  0.500  0.241-  25 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    14.3116356741
 COS(beta)  =    -0.0063570215
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  68.4390279765,  57.0792543317,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    14.3116356741
 COS(beta)  =    -0.0063570215
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,   2.3783022638,  -2.1231115154)
 A2 = (  -2.0093150310,   2.3783022638,   2.1231115154)
 A3 = (  68.4390279765,  57.0792543317,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    14.3116356741
 COS(beta)  =    -0.0063570215
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,   2.3783022638,  -2.1231115154)
 A2 = (  -2.0093150310,   2.3783022638,   2.1231115154)
 A3 = (  68.4390279765,  57.0792543317,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    1178.1524

  direct lattice vectors                    reciprocal lattice vectors
    -2.009315031  2.378302264 -2.123111515    -0.102860738  0.123331831 -0.235503409
    -2.009315031  2.378302264  2.123111515    -0.102860738  0.123331831  0.235503409
    68.439027977 57.079254332  0.000000000     0.008571728  0.007241847  0.000000000

  length of vectors
     3.768457384  3.768457384 89.117573045     0.285048992  0.285048992  0.011221358

  position of ions in fractional coordinates (direct lattice)
     0.292341750  0.321406328  0.224427163
     0.091952927  0.121017505  0.741126232
     0.505312182  0.534376760  0.706679627
     0.225545475  0.254610054  0.396660186
     0.745389946  0.774454525  0.603339814
     0.812186220  0.841250799  0.431106791
     0.398826966  0.427891544  0.465553395
     0.985467711  0.014532289  0.500000000
     0.572108456  0.601173034  0.534446605
     0.332030691  0.361095270  0.637786418
     0.918671436  0.947736015  0.672233023
     0.158749201  0.187813780  0.568893209
     0.638904730  0.667969309  0.362213582
     0.465623240  0.494687818  0.293320373
     0.878982495  0.908047073  0.258873768
     0.052263985  0.081328564  0.327766977
     0.208354395  0.751956663  0.293320373
     0.621713650  0.165315918  0.258873768
     0.728198866  0.271801134  0.500000000
     0.314839611  0.858441879  0.534446605
     0.035072905  0.578675173  0.224427163
     0.901480356  0.445082624  0.568893209
     0.661402592  0.205004860  0.672233023
     0.074761846  0.618364115  0.637786418
     0.834684082  0.378286350  0.741126232
     0.381635885  0.925238154  0.362213582
     0.248043337  0.791645605  0.706679627
     0.794995140  0.338597408  0.327766977
     0.968276631  0.511878899  0.396660186
     0.488121101  0.031723369  0.603339814
     0.554917376  0.098519644  0.431106791
     0.141558121  0.685160389  0.465553395
     0.191837196  0.674570255  0.672233023
     0.778477941  0.261211000  0.706679627
     0.365118686  0.847851746  0.741126232
     0.605196451  0.087929510  0.637786418
     0.258633470  0.741366530  0.500000000
     0.018555706  0.501288765  0.603339814
     0.565507509  0.048240569  0.224427163
     0.152148254  0.634881314  0.258873768
     0.738789000  0.221522059  0.293320373
     0.325429745  0.808162804  0.327766977
     0.912070490  0.394803549  0.362213582
     0.498711235  0.981444294  0.396660186
     0.085351980  0.568085039  0.431106791
     0.671992725  0.154725784  0.465553395
     0.845274216  0.328007275  0.534446605
     0.431914961  0.914648020  0.568893209

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2          31
                 3           3
                 4           4
                 5           5
                 6           6
                 7           8
                 8          12
                 9          16
                10          14
                11          20
                12          18
                13          21
                14          23
                15          32
                16          27
                17          58
                18          34
                19          35
                20          39
                21          43
                22          53
                23          62
                24          42
                25          44
                26          50
                27          48
                28          49
                29          54
                30          52
                31          59
                32          63
                33          65
                34          68
                35          89
                36          70
                37          90
                38          95
                39          74
                40          76
                41          78
                42          80
                43          82
                44          84
                45          86
                46          88
                47          92
                48          94

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.008571728  0.007241847  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.011221358  0.042046800  0.047100682

  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      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=  16369
   dimension x,y,z NGX =  1152 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  2304 NGYF=  128 NGZF=   84
   support grid    NGXF=  2304 NGYF=  128 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.42, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.83, 34.17, 32.89 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. 285.37 15.23 10.39*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=  -0.311E-24a.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.               =      24.54       165.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.841488  1.590181  9.634302  0.708101
  Thomas-Fermi vector in A             =   1.956040
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    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 :     2356.30
      direct lattice vectors                 reciprocal lattice vectors
   116.662588721  0.000000000  0.000000000     0.008571728  0.007241847  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   116.662588721  6.226931364  4.246223031     0.011221358  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2356.30
      direct lattice vectors                 reciprocal lattice vectors
   116.662588721  0.000000000  0.000000000     0.008571728  0.007241847  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.22442716  0.00000000  0.01453229
   0.74112623  0.50000000  0.51453229
   0.70667963  0.00000000  0.01453229
   0.39666019  0.00000000  0.01453229
   0.60333981  0.00000000  0.01453229
   0.43110679  0.00000000  0.01453229
   0.46555340  0.50000000  0.51453229
   0.46555340  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.39666019  0.50000000  0.51453229
   0.70667963  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.53444660  0.50000000  0.51453229
   0.63778642  0.00000000  0.01453229
   0.67223302  0.50000000  0.51453229
   0.53444660  0.00000000  0.01453229
   0.56889321  0.50000000  0.51453229
   0.56889321  0.00000000  0.01453229
   0.60333981  0.50000000  0.51453229
   0.67223302  0.00000000  0.01453229
   0.36221358  0.00000000  0.01453229
   0.43110679  0.50000000  0.51453229
   0.29332037  0.00000000  0.01453229
   0.25887377  0.50000000  0.51453229
   0.22442716  0.50000000  0.51453229
   0.36221358  0.50000000  0.51453229
   0.32776698  0.00000000  0.01453229
   0.63778642  0.50000000  0.51453229
   0.29332037  0.50000000  0.51453229
   0.32776698  0.50000000  0.51453229
   0.74112623  0.00000000  0.01453229
   0.25887377  0.00000000  0.01453229
   0.29332037  0.50000000  0.77180113
   0.25887377  0.00000000  0.27180113
   0.50000000  0.00000000  0.27180113
   0.53444660  0.50000000  0.77180113
   0.22442716  0.50000000  0.77180113
   0.25887377  0.50000000  0.77180113
   0.53444660  0.00000000  0.27180113
   0.56889321  0.50000000  0.77180113
   0.67223302  0.50000000  0.77180113
   0.63778642  0.00000000  0.27180113
   0.22442716  0.00000000  0.27180113
   0.74112623  0.00000000  0.27180113
   0.50000000  0.50000000  0.77180113
   0.74112623  0.50000000  0.77180113
   0.36221358  0.50000000  0.77180113
   0.70667963  0.00000000  0.27180113
   0.32776698  0.00000000  0.27180113
   0.36221358  0.00000000  0.27180113
   0.39666019  0.50000000  0.77180113
   0.60333981  0.00000000  0.27180113
   0.56889321  0.00000000  0.27180113
   0.39666019  0.00000000  0.27180113
   0.43110679  0.50000000  0.77180113
   0.32776698  0.50000000  0.77180113
   0.63778642  0.50000000  0.77180113
   0.29332037  0.00000000  0.27180113
   0.43110679  0.00000000  0.27180113
   0.46555340  0.50000000  0.77180113
   0.70667963  0.50000000  0.77180113
   0.67223302  0.00000000  0.27180113
   0.46555340  0.00000000  0.27180113
   0.60333981  0.50000000  0.77180113
   0.67223302  0.00000000  0.74136653
   0.67223302  0.50000000  0.24136653
   0.70667963  0.50000000  0.24136653
   0.70667963  0.00000000  0.74136653
   0.74112623  0.50000000  0.24136653
   0.63778642  0.00000000  0.74136653
   0.63778642  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.60333981  0.50000000  0.24136653
   0.22442716  0.00000000  0.74136653
   0.25887377  0.50000000  0.24136653
   0.25887377  0.00000000  0.74136653
   0.29332037  0.50000000  0.24136653
   0.29332037  0.00000000  0.74136653
   0.32776698  0.50000000  0.24136653
   0.32776698  0.00000000  0.74136653
   0.36221358  0.50000000  0.24136653
   0.36221358  0.00000000  0.74136653
   0.39666019  0.50000000  0.24136653
   0.39666019  0.00000000  0.74136653
   0.43110679  0.50000000  0.24136653
   0.43110679  0.00000000  0.74136653
   0.46555340  0.50000000  0.24136653
   0.46555340  0.00000000  0.74136653
   0.74112623  0.00000000  0.74136653
   0.50000000  0.00000000  0.74136653
   0.53444660  0.50000000  0.24136653
   0.53444660  0.00000000  0.74136653
   0.56889321  0.50000000  0.24136653
   0.56889321  0.00000000  0.74136653
   0.60333981  0.00000000  0.74136653
   0.22442716  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  84.45238976  2.37830226  2.18481886
  82.44307473  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  70.38718455  0.00000000  0.06170734
  50.29403424  0.00000000  0.06170734
  52.30334927  2.37830226  2.18481886
  54.31266430  0.00000000  0.06170734
  56.32197933  2.37830226  2.18481886
  44.26608914  2.37830226  2.18481886
  80.43375970  2.37830226  2.18481886
  58.33129436  0.00000000  0.06170734
  60.34060939  2.37830226  2.18481886
  74.40581461  0.00000000  0.06170734
  76.41512964  2.37830226  2.18481886
  62.34992442  0.00000000  0.06170734
  64.35923945  2.37830226  2.18481886
  66.36855448  0.00000000  0.06170734
  68.37786952  2.37830226  2.18481886
  78.42444467  0.00000000  0.06170734
  42.25677411  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  34.21951399  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  24.17293883  2.37830226  2.18481886
  40.24745908  2.37830226  2.18481886
  38.23814405  0.00000000  0.06170734
  72.39649958  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  36.22882902  2.37830226  2.18481886
  86.46170480  0.00000000  0.06170734
  30.20088393  0.00000000  0.06170734
  32.21019896  2.37830226  3.27723975
  30.20088393  0.00000000  1.15412824
  58.33129436  0.00000000  1.15412824
  60.34060939  2.37830226  3.27723975
  24.17293883  2.37830226  3.27723975
  28.19156890  2.37830226  3.27723975
  62.34992442  0.00000000  1.15412824
  64.35923945  2.37830226  3.27723975
  76.41512964  2.37830226  3.27723975
  74.40581461  0.00000000  1.15412824
  26.18225386  0.00000000  1.15412824
  86.46170480  0.00000000  1.15412824
  56.32197933  2.37830226  3.27723975
  84.45238976  2.37830226  3.27723975
  40.24745908  2.37830226  3.27723975
  82.44307473  0.00000000  1.15412824
  38.23814405  0.00000000  1.15412824
  42.25677411  0.00000000  1.15412824
  44.26608914  2.37830226  3.27723975
  70.38718455  0.00000000  1.15412824
  66.36855448  0.00000000  1.15412824
  46.27540417  0.00000000  1.15412824
  48.28471921  2.37830226  3.27723975
  36.22882902  2.37830226  3.27723975
  72.39649958  2.37830226  3.27723975
  34.21951399  0.00000000  1.15412824
  50.29403424  0.00000000  1.15412824
  52.30334927  2.37830226  3.27723975
  80.43375970  2.37830226  3.27723975
  78.42444467  0.00000000  1.15412824
  54.31266430  0.00000000  1.15412824
  68.37786952  2.37830226  3.27723975
  78.42444467  0.00000000  3.14800763
  76.41512964  2.37830226  1.02489612
  80.43375970  2.37830226  1.02489612
  82.44307473  0.00000000  3.14800763
  84.45238976  2.37830226  1.02489612
  74.40581461  0.00000000  3.14800763
  72.39649958  2.37830226  1.02489612
  56.32197933  2.37830226  1.02489612
  68.37786952  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  40.24745908  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  44.26608914  2.37830226  1.02489612
  46.27540417  0.00000000  3.14800763
  48.28471921  2.37830226  1.02489612
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  54.31266430  0.00000000  3.14800763
  86.46170480  0.00000000  3.14800763
  58.33129436  0.00000000  3.14800763
  60.34060939  2.37830226  1.02489612
  62.34992442  0.00000000  3.14800763
  64.35923945  2.37830226  1.02489612
  66.36855448  0.00000000  3.14800763
  70.38718455  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  144703
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  144644
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  144510
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  144517
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  144503
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  144554
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  144214
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  144261
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  144414

 maximum and minimum number of plane-waves per node :     36546    35735

 maximum number of plane-waves:    144703
 maximum index in each direction: 
   IXMAX=  285   IYMAX=   15   IZMAX=   10
   IXMIN= -285   IYMIN=  -15   IZMIN=  -10


 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   632905. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117804. kBytes
   fftplans  :      76172. kBytes
   grid      :     132120. kBytes
   one-center:         73. kBytes
   wavefun   :     276736. kBytes
 
     INWAV:  cpu time     13.4542: real time     13.5806
 Broyden mixing: mesh for mixing (old mesh)
   NGX =571   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 371721 points

 initial charge density was supplied:
 number of electron     320.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1011 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 1x 7x 8
 Maximum number of reciprocal cells20x 2x 1

    FEWALD:  cpu time      0.0056: real time      0.0057


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




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


    POTLOK:  cpu time      1.1480: real time      1.1561
    SETDIJ:  cpu time      0.0114: real time      0.0118
     EDDAV:  cpu time    174.3003: real time    176.1498
 BZINTS: Fermi energy:   -6.240978;  320.000000 electrons
         Band energy:-0.350101E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      5.7832: real time      5.8342
    MIXING:  cpu time      0.0421: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time    181.2941: real time    183.2033

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.6398028E+03  (-0.7175143E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4791748 magnetization 

 Broyden mixing:
  rms(total) = 0.40324E-02    rms(broyden)= 0.40324E-02
  rms(prec ) = 0.41831E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531333.80525926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50448164
  PAW double counting   =     28904.47589404   -28971.20466653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3501.00681210
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80279514 eV

  energy without entropy =     -639.80279514  energy(sigma->0) =     -639.80279514


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




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


    POTLOK:  cpu time      1.1496: real time      1.1588
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    202.6970: real time    204.8285
 BZINTS: Fermi energy:   -6.238999;  320.000000 electrons
         Band energy:-0.350061E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      5.7725: real time      5.8224
    MIXING:  cpu time      0.0414: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time    209.6781: real time    211.8691

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.5676728E-05  (-0.6800739E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789554 magnetization 

 Broyden mixing:
  rms(total) = 0.22977E-02    rms(broyden)= 0.22977E-02
  rms(prec ) = 0.25264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4736
  1.4736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531334.20204549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50400889
  PAW double counting   =     28904.39615796   -28971.12410122
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3500.61037668
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80278946 eV

  energy without entropy =     -639.80278946  energy(sigma->0) =     -639.80278946


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




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


    POTLOK:  cpu time      1.1382: real time      1.1471
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    191.9146: real time    193.9176
 BZINTS: Fermi energy:   -6.236537;  320.000000 electrons
         Band energy:-0.350006E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      5.7602: real time      5.8146
    MIXING:  cpu time      0.0423: real time      0.0427
    --------------------------------------------
      LOOP:  cpu time    198.8714: real time    200.9382

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) :-0.2832422E-04  (-0.7113514E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4791032 magnetization 

 Broyden mixing:
  rms(total) = 0.96618E-03    rms(broyden)= 0.96618E-03
  rms(prec ) = 0.13938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3319
  0.8673  1.7966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531334.74931130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50219011
  PAW double counting   =     28904.28800360   -28971.01498369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3500.06228359
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80281778 eV

  energy without entropy =     -639.80281778  energy(sigma->0) =     -639.80281778


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




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


    POTLOK:  cpu time      1.1327: real time      1.1442
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    187.0719: real time    189.0281
 BZINTS: Fermi energy:   -6.234695;  320.000000 electrons
         Band energy:-0.349959E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      5.7601: real time      5.8213
    MIXING:  cpu time      0.0423: real time      0.0429
    --------------------------------------------
      LOOP:  cpu time    194.0232: real time    196.0526

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.2765785E-04  (-0.2654941E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790177 magnetization 

 Broyden mixing:
  rms(total) = 0.71053E-03    rms(broyden)= 0.71053E-03
  rms(prec ) = 0.12099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1483
  1.3190  1.3190  0.8068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531335.21730906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50220913
  PAW double counting   =     28904.24550296   -28970.97230194
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3499.59451361
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80284544 eV

  energy without entropy =     -639.80284544  energy(sigma->0) =     -639.80284544


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




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


    POTLOK:  cpu time      1.1313: real time      1.1401
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    166.3705: real time    168.1021
 BZINTS: Fermi energy:   -6.233688;  320.000000 electrons
         Band energy:-0.349929E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      5.7615: real time      5.8122
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time    173.3225: real time    175.1138

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.1579338E-04  (-0.4172508E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790600 magnetization 

 Broyden mixing:
  rms(total) = 0.58961E-03    rms(broyden)= 0.58961E-03
  rms(prec ) = 0.11314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2073
  1.5958  1.5958  0.8189  0.8189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531335.51667544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50194931
  PAW double counting   =     28904.24302442   -28970.96975866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3499.29496794
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80286124 eV

  energy without entropy =     -639.80286124  energy(sigma->0) =     -639.80286124


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




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


    POTLOK:  cpu time      1.1308: real time      1.1417
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    131.2782: real time    132.6270
 BZINTS: Fermi energy:   -6.231251;  320.000000 electrons
         Band energy:-0.349867E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      5.7645: real time      5.8171
    MIXING:  cpu time      0.0444: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    138.2341: real time    139.6467

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.3074734E-04  (-0.4025463E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790577 magnetization 

 Broyden mixing:
  rms(total) = 0.47205E-03    rms(broyden)= 0.47205E-03
  rms(prec ) = 0.10509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  2.7852  1.3829  1.3829  0.8351  0.8351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531336.14563308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50194976
  PAW double counting   =     28904.21876191   -28970.94547024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3498.66606741
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80289198 eV

  energy without entropy =     -639.80289198  energy(sigma->0) =     -639.80289198


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




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


    POTLOK:  cpu time      1.1461: real time      1.1543
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    167.8625: real time    169.6399
 BZINTS: Fermi energy:   -6.225404;  320.000000 electrons
         Band energy:-0.349726E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      5.7564: real time      5.8082
    MIXING:  cpu time      0.0442: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time    174.8256: real time    176.6632

 eigenvalue-minimisations  :  4520
 total energy-change (2. order) :-0.6283957E-04  (-0.5310067E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790648 magnetization 

 Broyden mixing:
  rms(total) = 0.45955E-03    rms(broyden)= 0.45955E-03
  rms(prec ) = 0.99378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2484
  2.7971  1.3691  1.3691  0.8235  0.8235  0.3082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531337.54722376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50177287
  PAW double counting   =     28904.19763810   -28970.92422984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3497.26447926
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80295482 eV

  energy without entropy =     -639.80295482  energy(sigma->0) =     -639.80295482


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




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


    POTLOK:  cpu time      1.1402: real time      1.1487
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    177.6544: real time    179.4968
 BZINTS: Fermi energy:   -6.221328;  320.000000 electrons
         Band energy:-0.349629E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      5.7731: real time      5.8230
    MIXING:  cpu time      0.0451: real time      0.0453
    --------------------------------------------
      LOOP:  cpu time    184.6291: real time    186.5303

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.3707020E-04  (-0.8548172E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790647 magnetization 

 Broyden mixing:
  rms(total) = 0.36990E-03    rms(broyden)= 0.36990E-03
  rms(prec ) = 0.91926E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  3.2054  1.8379  1.5522  1.5522  0.9783  0.8957  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531338.52387819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50182554
  PAW double counting   =     28904.19810650   -28970.92468144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3496.28793138
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80299189 eV

  energy without entropy =     -639.80299189  energy(sigma->0) =     -639.80299189


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




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


    POTLOK:  cpu time      1.1564: real time      1.1651
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    185.3051: real time    187.2120
 BZINTS: Fermi energy:   -6.267208;  320.000000 electrons
         Band energy:-0.349184E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      5.7677: real time      5.8241
    MIXING:  cpu time      0.0449: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time    192.2898: real time    194.2627

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.6887303E-04  (-0.9558730E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790687 magnetization 

 Broyden mixing:
  rms(total) = 0.60824E-03    rms(broyden)= 0.60824E-03
  rms(prec ) = 0.93124E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0112
  7.3301  2.4972  1.3656  1.3656  0.8277  0.8277  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531342.96898356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50261667
  PAW double counting   =     28904.18377749   -28970.91050694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3491.84353150
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80306077 eV

  energy without entropy =     -639.80306077  energy(sigma->0) =     -639.80306077


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




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


    POTLOK:  cpu time      1.1516: real time      1.1603
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    184.0592: real time    186.0024
 BZINTS: Fermi energy:   -6.258269;  320.000000 electrons
         Band energy:-0.348972E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      5.7639: real time      5.8149
    MIXING:  cpu time      0.0458: real time      0.0461
    --------------------------------------------
      LOOP:  cpu time    191.0359: real time    193.0392

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.5155096E-04  (-0.6123251E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790543 magnetization 

 Broyden mixing:
  rms(total) = 0.51473E-03    rms(broyden)= 0.51472E-03
  rms(prec ) = 0.82607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0377
  8.9088  2.5048  1.2912  1.2912  1.1321  1.1321  0.8320  0.8320  0.4156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531345.08836209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50303760
  PAW double counting   =     28904.19509622   -28970.92187008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3489.72447793
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80300921 eV

  energy without entropy =     -639.80300921  energy(sigma->0) =     -639.80300921


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




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


    POTLOK:  cpu time      1.1455: real time      1.1594
    SETDIJ:  cpu time      0.0088: real time      0.0093
     EDDAV:  cpu time    174.0462: real time    175.8515
 BZINTS: Fermi energy:   -6.254958;  320.000000 electrons
         Band energy:-0.348884E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      5.7657: real time      5.8176
    MIXING:  cpu time      0.0477: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time    181.0207: real time    182.8926

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) : 0.7057602E-05  (-0.5847588E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790241 magnetization 

 Broyden mixing:
  rms(total) = 0.61380E-03    rms(broyden)= 0.61379E-03
  rms(prec ) = 0.87533E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8388
  8.9119  2.5116  1.3009  1.3009  1.1170  1.1170  0.8300  0.8300  0.4283  0.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531345.96915108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50309068
  PAW double counting   =     28904.19753259   -28970.92431557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3488.84372584
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80300216 eV

  energy without entropy =     -639.80300216  energy(sigma->0) =     -639.80300216


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




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


    POTLOK:  cpu time      1.1486: real time      1.1576
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    173.3972: real time    175.2174
 BZINTS: Fermi energy:   -6.255145;  320.000000 electrons
         Band energy:-0.348882E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      5.7620: real time      5.8118
    MIXING:  cpu time      0.0495: real time      0.0497
    --------------------------------------------
      LOOP:  cpu time    180.3728: real time    182.2522

 eigenvalue-minimisations  :  4696
 total energy-change (2. order) :-0.3979090E-05  (-0.1094937E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790336 magnetization 

 Broyden mixing:
  rms(total) = 0.70515E-03    rms(broyden)= 0.70515E-03
  rms(prec ) = 0.94156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6743
  8.9152  2.5114  1.2987  1.2987  1.1200  1.1200  0.8301  0.8301  0.4295  0.0317
  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531345.99202882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50303536
  PAW double counting   =     28904.19669615   -28970.92346639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3488.82080950
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80300614 eV

  energy without entropy =     -639.80300614  energy(sigma->0) =     -639.80300614


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




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


    POTLOK:  cpu time      1.1482: real time      1.1569
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    129.2132: real time    130.5433
 BZINTS: Fermi energy:   -6.254937;  320.000000 electrons
         Band energy:-0.348870E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      5.7652: real time      5.8142
    MIXING:  cpu time      0.0508: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time    136.1930: real time    137.5814

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.2370525E-05  (-0.3110299E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790353 magnetization 

 Broyden mixing:
  rms(total) = 0.61344E-03    rms(broyden)= 0.61344E-03
  rms(prec ) = 0.87217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8322
 10.2602  2.5678  1.2676  1.2676  1.3251  1.3251  0.8303  0.8303  0.7741  0.7741
  0.3817  0.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531346.11507486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50297583
  PAW double counting   =     28904.20953417   -28970.93628965
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3488.69772107
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80300851 eV

  energy without entropy =     -639.80300851  energy(sigma->0) =     -639.80300851


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




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


    POTLOK:  cpu time      1.1475: real time      1.1563
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    173.0781: real time    174.8995
 BZINTS: Fermi energy:   -6.246403;  320.000000 electrons
         Band energy:-0.348643E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      5.7620: real time      5.8153
    MIXING:  cpu time      0.0526: real time      0.0530
    --------------------------------------------
      LOOP:  cpu time    180.0557: real time    181.9397

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) :-0.2184360E-04  (-0.1000261E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790298 magnetization 

 Broyden mixing:
  rms(total) = 0.64587E-03    rms(broyden)= 0.64586E-03
  rms(prec ) = 0.85700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0333
 12.5245  2.6099  2.0426  1.6589  1.6589  1.0714  1.0714  0.8596  0.8596  0.8344
  0.5737  0.3343  0.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531348.38340501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50284273
  PAW double counting   =     28904.33500533   -28971.06168179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3486.42935867
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303035 eV

  energy without entropy =     -639.80303035  energy(sigma->0) =     -639.80303035


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




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


    POTLOK:  cpu time      1.1471: real time      1.1577
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    173.9098: real time    175.7122
 BZINTS: Fermi energy:   -6.259714;  320.000000 electrons
         Band energy:-0.348417E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      5.7644: real time      5.8136
    MIXING:  cpu time      0.0556: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time    180.8930: real time    182.7556

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.1746199E-04  (-0.1719538E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790245 magnetization 

 Broyden mixing:
  rms(total) = 0.13905E-02    rms(broyden)= 0.13905E-02
  rms(prec ) = 0.14825E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0214
 12.7810  2.7718  2.2731  1.7158  1.7158  1.2205  1.2205  0.8669  0.8669  0.7504
  0.7504  0.6845  0.3410  0.3410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531350.64062473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50266198
  PAW double counting   =     28904.41694109   -28971.14352709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3484.17206613
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80304781 eV

  energy without entropy =     -639.80304781  energy(sigma->0) =     -639.80304781


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




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


    POTLOK:  cpu time      1.1562: real time      1.1646
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    175.5857: real time    177.4282
 BZINTS: Fermi energy:   -6.251097;  320.000000 electrons
         Band energy:-0.348184E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      5.7492: real time      5.8024
    MIXING:  cpu time      0.0571: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time    182.5643: real time    184.4688

 eigenvalue-minimisations  :  4816
 total energy-change (2. order) :-0.1732769E-04  (-0.1196370E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790121 magnetization 

 Broyden mixing:
  rms(total) = 0.15666E-02    rms(broyden)= 0.15666E-02
  rms(prec ) = 0.16305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2483
 14.8659  4.4573  2.2861  1.5918  1.5918  1.4606  1.4606  1.0905  1.0905  0.8407
  0.8407  0.8541  0.6111  0.3412  0.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531352.96816940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50236599
  PAW double counting   =     28904.36224033   -28971.08875272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3481.84431640
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80306514 eV

  energy without entropy =     -639.80306514  energy(sigma->0) =     -639.80306514


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




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


    POTLOK:  cpu time      1.1398: real time      1.1500
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    181.3230: real time    183.2167
 BZINTS: Fermi energy:   -6.243380;  320.000000 electrons
         Band energy:-0.347979E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      5.7586: real time      5.8068
    MIXING:  cpu time      0.0597: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time    188.2971: real time    190.2496

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.1222915E-04  (-0.1521001E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790229 magnetization 

 Broyden mixing:
  rms(total) = 0.15233E-02    rms(broyden)= 0.15233E-02
  rms(prec ) = 0.15742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1446
 14.7850  4.5568  2.2894  1.6133  1.6133  1.4982  1.4982  1.1236  1.1236  0.8684
  0.8401  0.8401  0.6104  0.3409  0.3409  0.3709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531355.02345864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50212117
  PAW double counting   =     28904.26352708   -28970.98995414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3479.78885545
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80305291 eV

  energy without entropy =     -639.80305291  energy(sigma->0) =     -639.80305291


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




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


    POTLOK:  cpu time      1.1400: real time      1.1492
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    171.9478: real time    173.7264
 BZINTS: Fermi energy:   -6.240284;  320.000000 electrons
         Band energy:-0.347891E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      5.7567: real time      5.8070
    MIXING:  cpu time      0.0601: real time      0.0609
    --------------------------------------------
      LOOP:  cpu time    178.9205: real time    180.7594

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.6940631E-05  (-0.4796040E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790818 magnetization 

 Broyden mixing:
  rms(total) = 0.89111E-03    rms(broyden)= 0.89110E-03
  rms(prec ) = 0.96009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0522
 14.8746  4.5111  2.3252  1.6032  1.6032  1.3305  1.3305  1.1615  1.1615  0.8881
  0.8399  0.8399  0.6158  0.5599  0.5599  0.3411  0.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531355.89747922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50216496
  PAW double counting   =     28904.16149730   -28970.88787324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3478.91493673
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80305985 eV

  energy without entropy =     -639.80305985  energy(sigma->0) =     -639.80305985


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




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


    POTLOK:  cpu time      1.1358: real time      1.1461
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    175.9977: real time    177.8637
 BZINTS: Fermi energy:   -6.240586;  320.000000 electrons
         Band energy:-0.347891E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0076
    CHARGE:  cpu time      5.7715: real time      5.8222
    MIXING:  cpu time      0.0629: real time      0.0632
    --------------------------------------------
      LOOP:  cpu time    182.9841: real time    184.9119

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.1133631E-05  (-0.9989509E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790623 magnetization 

 Broyden mixing:
  rms(total) = 0.91290E-03    rms(broyden)= 0.91289E-03
  rms(prec ) = 0.98085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9465
 14.8947  4.5593  2.3589  1.5936  1.5936  1.3471  1.3471  1.1443  1.1443  0.9045
  0.8396  0.8396  0.6158  0.5659  0.5659  0.3411  0.3411  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531355.90551517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50221982
  PAW double counting   =     28904.16765054   -28970.89403708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3478.90694616
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80306098 eV

  energy without entropy =     -639.80306098  energy(sigma->0) =     -639.80306098


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




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


    POTLOK:  cpu time      1.1376: real time      1.1461
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    128.3301: real time    129.6372
 BZINTS: Fermi energy:   -6.240411;  320.000000 electrons
         Band energy:-0.347878E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0073
    CHARGE:  cpu time      5.7714: real time      5.8206
    MIXING:  cpu time      0.0663: real time      0.0672
    --------------------------------------------
      LOOP:  cpu time    135.3214: real time    136.6873

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.1705863E-05  (-0.6976057E-08)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790633 magnetization 

 Broyden mixing:
  rms(total) = 0.96088E-03    rms(broyden)= 0.96088E-03
  rms(prec ) = 0.10250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9450
 15.0834  4.7589  2.3860  1.0644  1.5440  1.5440  1.3984  1.3984  1.1815  1.0000
  1.0000  0.8218  0.8218  0.6197  0.5831  0.3411  0.3411  0.5341  0.5341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531356.02788172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50218540
  PAW double counting   =     28904.18736481   -28970.91374792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3478.78454693
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80305928 eV

  energy without entropy =     -639.80305928  energy(sigma->0) =     -639.80305928


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




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


    POTLOK:  cpu time      1.1372: real time      1.1448
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time    175.7923: real time    177.6200
 BZINTS: Fermi energy:   -6.239048;  320.000000 electrons
         Band energy:-0.347839E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0073: real time      0.0074
    CHARGE:  cpu time      5.7674: real time      5.8155
    MIXING:  cpu time      0.0698: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time    182.7829: real time    184.6667

 eigenvalue-minimisations  :  4744
 total energy-change (2. order) :-0.1347289E-04  (-0.1287305E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790746 magnetization 

 Broyden mixing:
  rms(total) = 0.69072E-03    rms(broyden)= 0.69072E-03
  rms(prec ) = 0.76997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9328
 15.1120  4.9040  2.4172  1.5294  1.5294  1.4234  1.4234  1.3366  1.3366  1.0658
  1.0658  0.8287  0.8287  0.7878  0.7481  0.6162  0.3411  0.3411  0.5100  0.5100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531356.42375124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50200271
  PAW double counting   =     28903.79509921   -28970.52133455
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3478.38865595
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80307275 eV

  energy without entropy =     -639.80307275  energy(sigma->0) =     -639.80307275


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




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


    POTLOK:  cpu time      1.1334: real time      1.1418
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    195.3237: real time    197.4414
 BZINTS: Fermi energy:   -6.233510;  320.000000 electrons
         Band energy:-0.347689E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      5.7596: real time      5.8106
    MIXING:  cpu time      0.0717: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time    202.3045: real time    204.4820

 eigenvalue-minimisations  :  5400
 total energy-change (2. order) :-0.1677956E-04  (-0.1731872E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790680 magnetization 

 Broyden mixing:
  rms(total) = 0.19783E-02    rms(broyden)= 0.19783E-02
  rms(prec ) = 0.20057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0105
 15.8249  5.1378  2.5908  2.5908  2.4700  1.4772  1.4772  1.2983  1.2983  0.9950
  0.9950  0.8178  0.8178  0.7997  0.6127  0.6680  0.6680  0.3411  0.3411  0.4999
  0.4999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531357.91921866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50192053
  PAW double counting   =     28903.07892789   -28969.80489059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3476.89339577
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80308953 eV

  energy without entropy =     -639.80308953  energy(sigma->0) =     -639.80308953


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




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


    POTLOK:  cpu time      1.1311: real time      1.1396
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    202.8951: real time    204.9955
 BZINTS: Fermi energy:   -6.228692;  320.000000 electrons
         Band energy:-0.347558E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      5.7724: real time      5.8214
    MIXING:  cpu time      0.0763: real time      0.0771
    --------------------------------------------
      LOOP:  cpu time    209.8903: real time    212.0492

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) :-0.8314040E-05  (-0.2484322E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790916 magnetization 

 Broyden mixing:
  rms(total) = 0.29140E-02    rms(broyden)= 0.29140E-02
  rms(prec ) = 0.29337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9221
 15.8244  5.1140  2.6029  2.6029  2.4620  1.4768  1.4768  1.2879  1.2879  0.9949
  0.9949  0.8171  0.8171  0.8021  0.6130  0.6731  0.6731  0.3411  0.3411  0.5006
  0.5006  0.0828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531359.23019754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50202652
  PAW double counting   =     28902.79039467   -28969.51624838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3475.58264018
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309785 eV

  energy without entropy =     -639.80309785  energy(sigma->0) =     -639.80309785


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




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


    POTLOK:  cpu time      1.1296: real time      1.1379
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    169.1741: real time    170.9196
 BZINTS: Fermi energy:   -6.228659;  320.000000 electrons
         Band energy:-0.347552E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      5.7571: real time      5.8108
    MIXING:  cpu time      0.0799: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time    176.1565: real time    177.9646

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.8402203E-06  (-0.1804583E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790738 magnetization 

 Broyden mixing:
  rms(total) = 0.30021E-02    rms(broyden)= 0.30021E-02
  rms(prec ) = 0.30216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8979
 16.0446  5.2481  2.7931  2.7931  2.5359  1.4711  1.4711  1.3028  1.3028  0.9665
  0.9665  0.8186  0.8186  0.8110  0.6113  0.6264  0.6264  0.3411  0.3411  0.4916
  0.4916  0.3887  0.3887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531359.29574555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50214776
  PAW double counting   =     28902.81839425   -28969.54427437
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3475.51718617
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309701 eV

  energy without entropy =     -639.80309701  energy(sigma->0) =     -639.80309701


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




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


    POTLOK:  cpu time      1.1306: real time      1.1394
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    124.6779: real time    125.9695
 BZINTS: Fermi energy:   -6.228095;  320.000000 electrons
         Band energy:-0.347531E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0069
    CHARGE:  cpu time      5.7655: real time      5.8161
    MIXING:  cpu time      0.0810: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time    131.6707: real time    133.0231

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2305944E-05  (-0.3380993E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790736 magnetization 

 Broyden mixing:
  rms(total) = 0.29214E-02    rms(broyden)= 0.29214E-02
  rms(prec ) = 0.29405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0032
 16.7057  5.5403  3.6593  3.6593  2.5109  1.5172  1.5172  1.3792  1.3792  0.9062
  0.9062  0.9674  0.9674  0.8250  0.8250  0.7965  0.6440  0.6440  0.6239  0.5053
  0.5053  0.3411  0.3411  0.4106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531359.50495909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50228415
  PAW double counting   =     28902.76553329   -28969.49140841
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3475.30811170
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309470 eV

  energy without entropy =     -639.80309470  energy(sigma->0) =     -639.80309470


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




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


    POTLOK:  cpu time      1.1183: real time      1.1267
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time    141.6628: real time    143.1371
 BZINTS: Fermi energy:   -6.219807;  320.000000 electrons
         Band energy:-0.347301E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      5.7707: real time      5.8209
    MIXING:  cpu time      0.0849: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time    148.6530: real time    150.1867

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1328281E-04  (-0.1660515E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790453 magnetization 

 Broyden mixing:
  rms(total) = 0.31573E-02    rms(broyden)= 0.31573E-02
  rms(prec ) = 0.31719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2734
 21.1633  9.0974  3.4532  2.5317  2.5317  2.4634  1.3876  1.3876  1.2564  1.2564
  0.9063  0.9063  0.9351  0.9351  0.9183  0.8661  0.7783  0.7783  0.5038  0.5038
  0.3411  0.3411  0.6057  0.4929  0.4929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531361.80045878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50448392
  PAW double counting   =     28902.35579905   -28969.08189416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3473.01460508
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80310798 eV

  energy without entropy =     -639.80310798  energy(sigma->0) =     -639.80310798


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




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


    POTLOK:  cpu time      1.1157: real time      1.1242
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    156.9422: real time    158.5454
 BZINTS: Fermi energy:   -6.214216;  320.000000 electrons
         Band energy:-0.347147E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      5.8942: real time      5.9499
    MIXING:  cpu time      0.0976: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time    164.0649: real time    165.7338

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.2622117E-05  (-0.3318915E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790085 magnetization 

 Broyden mixing:
  rms(total) = 0.28855E-02    rms(broyden)= 0.28855E-02
  rms(prec ) = 0.28984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1890
 20.8420  9.2122  3.3455  2.5282  2.5282  2.4544  1.4530  1.4530  0.3878  0.9305
  0.9305  1.1475  1.1475  0.9865  0.9356  0.9356  0.8444  0.7810  0.7810  0.5042
  0.5042  0.3411  0.3411  0.6045  0.4977  0.4977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531363.34434210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50580183
  PAW double counting   =     28902.52386251   -28969.25015738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3471.47184254
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80311060 eV

  energy without entropy =     -639.80311060  energy(sigma->0) =     -639.80311060


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




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


    POTLOK:  cpu time      1.1282: real time      1.1365
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time    171.1401: real time    172.9081
 BZINTS: Fermi energy:   -6.213210;  320.000000 electrons
         Band energy:-0.347113E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      5.7576: real time      5.8091
    MIXING:  cpu time      0.0927: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time    178.1461: real time    179.9749

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.1734413E-04  (-0.1852440E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789889 magnetization 

 Broyden mixing:
  rms(total) = 0.16977E-02    rms(broyden)= 0.16977E-02
  rms(prec ) = 0.17103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1268
 20.9141  9.2778  3.4234  2.4449  2.4449  2.4481  1.4717  1.4717  0.9538  0.9538
  1.1405  1.1405  0.9376  0.9376  0.9322  0.8641  0.7750  0.7750  0.5045  0.5045
  0.3411  0.3411  0.6024  0.5043  0.5043  0.4080  0.4080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531363.68746212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50634006
  PAW double counting   =     28903.13767208   -28969.86414910
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3471.12906126
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309326 eV

  energy without entropy =     -639.80309326  energy(sigma->0) =     -639.80309326


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




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


    POTLOK:  cpu time      1.1181: real time      1.1263
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    131.9867: real time    133.6549
 BZINTS: Fermi energy:   -6.213405;  320.000000 electrons
         Band energy:-0.347115E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      5.7675: real time      5.8170
    MIXING:  cpu time      0.0967: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time    138.9847: real time    140.7113

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1162633E-05  (-0.1189282E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789852 magnetization 

 Broyden mixing:
  rms(total) = 0.17175E-02    rms(broyden)= 0.17175E-02
  rms(prec ) = 0.17302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0671
 20.9945  9.3398  3.4865  2.4280  2.4280  2.4375  1.4646  1.4646  0.9444  0.9444
  1.1396  1.1396  0.9399  0.9399  0.9416  0.8586  0.7761  0.7761  0.5129  0.5129
  0.5045  0.5045  0.3411  0.3411  0.6028  0.5032  0.5032  0.1092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531363.66690750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50623016
  PAW double counting   =     28903.13194977   -28969.85840615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3471.14952777
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309442 eV

  energy without entropy =     -639.80309442  energy(sigma->0) =     -639.80309442


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




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


    POTLOK:  cpu time      1.1197: real time      1.1284
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    122.0822: real time    123.4267
 BZINTS: Fermi energy:   -6.213513;  320.000000 electrons
         Band energy:-0.347115E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time    123.2175: real time    124.5707

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.2689085E-06  (-0.1263201E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789852 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531363.67126452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50624817
  PAW double counting   =     28903.13918535   -28969.86564614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3471.14518408
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80309415 eV

  energy without entropy =     -639.80309415  energy(sigma->0) =     -639.80309415


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




 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 -58.1269       2 -58.1274       3 -58.1363       4 -58.1247       5 -58.1283
       6 -58.1222       7 -58.1209       8 -58.1209       9 -58.1207      10 -58.1247
      11 -58.1363      12 -58.1207      13 -58.1228      14 -58.1315      15 -58.1339
      16 -58.1228      17 -58.1250      18 -58.1250      19 -58.1283      20 -58.1339
      21 -58.1284      22 -58.1222      23 -58.1343      24 -58.1361      25 -58.1269
      26 -58.1284      27 -58.1311      28 -58.1315      29 -58.1343      30 -58.1311
      31 -58.1274      32 -58.1361      33 -41.8043      34 -41.8064      35 -41.7920
      36 -41.7949      37 -41.8192      38 -41.8064      39 -41.7949      40 -41.7986
      41 -41.8039      42 -41.8024      43 -41.8192      44 -41.8197      45 -41.7920
      46 -41.8197      47 -41.8012      48 -41.8066      49 -41.8020      50 -41.8012
      51 -41.7983      52 -41.8010      53 -41.7986      54 -41.7983      55 -41.7943
      56 -41.8020      57 -41.8024      58 -41.8043      59 -41.7943      60 -41.7921
      61 -41.8066      62 -41.8039      63 -41.7921      64 -41.8010      65 -71.7240
      66 -71.7240      67 -71.7265      68 -71.7265      69 -71.7299      70 -71.7219
      71 -71.7219      72 -71.7109      73 -71.7188      74 -71.7294      75 -71.7263
      76 -71.7263      77 -71.7244      78 -71.7244      79 -71.7215      80 -71.7215
      81 -71.7189      82 -71.7189      83 -71.7152      84 -71.7152      85 -71.7124
      86 -71.7124      87 -71.7111      88 -71.7111      89 -71.7299      90 -71.7109
      91 -71.7131      92 -71.7131      93 -71.7154      94 -71.7154      95 -71.7188
      96 -71.7294
 
 
 
 E-fermi :  -6.2135     XC(G=0):  -4.1871     alpha+bet : -2.9160

 Fermi energy:        -6.2135133976

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0327      2.00000
      2     -21.0316      2.00000
      3     -21.0221      2.00000
      4     -21.0142      2.00000
      5     -21.0028      2.00000
      6     -20.9899      2.00000
      7     -20.9757      2.00000
      8     -20.9610      2.00000
      9     -20.9461      2.00000
     10     -20.9315      2.00000
     11     -20.9180      2.00000
     12     -20.9059      2.00000
     13     -20.8954      2.00000
     14     -20.8870      2.00000
     15     -20.8801      2.00000
     16     -20.8731      2.00000
     17     -20.8728      2.00000
     18     -20.8713      2.00000
     19     -20.8649      2.00000
     20     -20.8609      2.00000
     21     -20.8535      2.00000
     22     -20.8455      2.00000
     23     -20.8366      2.00000
     24     -20.8275      2.00000
     25     -20.8182      2.00000
     26     -20.8093      2.00000
     27     -20.8011      2.00000
     28     -20.7940      2.00000
     29     -20.7880      2.00000
     30     -20.7831      2.00000
     31     -20.7782      2.00000
     32     -20.7709      2.00000
     33     -12.0443      2.00000
     34     -12.0442      2.00000
     35     -12.0377      2.00000
     36     -12.0371      2.00000
     37     -12.0319      2.00000
     38     -12.0277      2.00000
     39     -12.0214      2.00000
     40     -12.0140      2.00000
     41     -12.0053      2.00000
     42     -11.9957      2.00000
     43     -11.9917      2.00000
     44     -11.9915      2.00000
     45     -11.9870      2.00000
     46     -11.9868      2.00000
     47     -11.9856      2.00000
     48     -11.9823      2.00000
     49     -11.9822      2.00000
     50     -11.9786      2.00000
     51     -11.9765      2.00000
     52     -11.9757      2.00000
     53     -11.9728      2.00000
     54     -11.9686      2.00000
     55     -11.9661      2.00000
     56     -11.9642      2.00000
     57     -11.9596      2.00000
     58     -11.9578      2.00000
     59     -11.9552      2.00000
     60     -11.9512      2.00000
     61     -11.9509      2.00000
     62     -11.9469      2.00000
     63     -11.9419      2.00000
     64     -11.9403      2.00000
     65      -8.1006      2.00000
     66      -8.0997      2.00000
     67      -8.0973      2.00000
     68      -8.0952      2.00000
     69      -8.0873      2.00000
     70      -8.0803      2.00000
     71      -8.0784      2.00000
     72      -8.0642      2.00000
     73      -8.0454      2.00000
     74      -8.0243      2.00000
     75      -8.0021      2.00000
     76      -8.0018      2.00000
     77      -8.0018      2.00000
     78      -7.9933      2.00000
     79      -7.9932      2.00000
     80      -7.9804      2.00000
     81      -7.9727      2.00000
     82      -7.9720      2.00000
     83      -7.9603      2.00000
     84      -7.9489      2.00000
     85      -7.9480      2.00000
     86      -7.9428      2.00000
     87      -7.9296      2.00000
     88      -7.9233      2.00000
     89      -7.9209      2.00000
     90      -7.9163      2.00000
     91      -7.9006      2.00000
     92      -7.8845      2.00000
     93      -7.8663      2.00000
     94      -7.8512      2.00000
     95      -7.8393      2.00000
     96      -7.8270      2.00000
     97      -7.7835      2.00000
     98      -7.7749      2.00000
     99      -7.7576      2.00000
    100      -7.7533      2.00000
    101      -7.7272      2.00000
    102      -7.6943      2.00000
    103      -7.6932      2.00000
    104      -7.6568      2.00000
    105      -7.6164      2.00000
    106      -7.6052      2.00000
    107      -7.5748      2.00000
    108      -7.5345      2.00000
    109      -7.5168      2.00000
    110      -7.5035      2.00000
    111      -7.5005      2.00000
    112      -7.4985      2.00000
    113      -7.4753      2.00000
    114      -7.4715      2.00000
    115      -7.4564      2.00000
    116      -7.4546      2.00000
    117      -7.3899      2.00000
    118      -7.2677      2.00000
    119      -7.1399      2.00000
    120      -7.0971      2.00000
    121      -7.0963      2.00000
    122      -7.0817      2.00000
    123      -7.0546      2.00000
    124      -7.0101      2.00000
    125      -7.0053      2.00000
    126      -6.9365      2.00000
    127      -6.8815      2.00000
    128      -6.8541      2.00000
    129      -6.7648      2.00000
    130      -6.7580      2.00000
    131      -6.6739      2.00000
    132      -6.6431      2.00000
    133      -6.5857      2.00000
    134      -6.5404      2.00000
    135      -6.5037      2.00000
    136      -6.4532      2.00000
    137      -6.4305      2.00000
    138      -6.3846      2.00000
    139      -6.3682      2.00000
    140      -6.3394      2.00000
    141      -6.3180      2.00000
    142      -6.3120      2.00000
    143      -6.2821      2.00000
    144      -6.2652      2.00000
    145      -6.2650      2.00000
    146      -6.2620      2.00000
    147      -6.2618      2.00000
    148      -6.2584      2.00000
    149      -6.2581      2.00000
    150      -6.2562      2.00000
    151      -6.2557      2.00000
    152      -6.2556      2.00000
    153      -6.2538      2.00000
    154      -6.2534      2.00000
    155      -6.2533      2.00000
    156      -6.2517      2.00000
    157      -6.2506      2.00000
    158      -6.2486      2.00000
    159      -6.2449      2.00000
    160      -6.2383      2.00000
    161       0.7643      0.00000
    162       0.7738      0.00000
    163       0.7742      0.00000
    164       0.7972      0.00000
    165       0.8124      0.00000
    166       0.8261      0.00000
    167       0.8627      0.00000
    168       0.8827      0.00000
    169       0.9045      0.00000
    170       0.9498      0.00000
    171       0.9766      0.00000
    172       0.9963      0.00000
    173       1.0411      0.00000
    174       1.0710      0.00000
    175       1.0801      0.00000
    176       1.0815      0.00000
    177       1.0941      0.00000
    178       1.1017      0.00000
    179       1.1075      0.00000
    180       1.1189      0.00000
    181       1.1225      0.00000
    182       1.2315      0.00000
    183       1.3851      0.00000
    184       1.5466      0.00000
    185       1.5472      0.00000
    186       1.5508      0.00000
    187       1.5696      0.00000
    188       1.5715      0.00000
    189       1.5995      0.00000
    190       1.6542      0.00000
    191       1.7239      0.00000
    192       1.7314      0.00000
    193       1.8223      0.00000
    194       1.8988      0.00000
    195       1.9155      0.00000
    196       1.9995      0.00000
    197       2.0696      0.00000
    198       2.0756      0.00000
    199       2.1571      0.00000
    200       2.1744      0.00000
    201       2.2293      0.00000
    202       2.2549      0.00000
    203       2.3562      0.00000
    204       2.3708      0.00000
    205       2.4462      0.00000
    206       2.4743      0.00000
    207       2.4862      0.00000
    208       2.5641      0.00000
    209       2.6317      0.00000
    210       2.6476      0.00000
    211       2.6509      0.00000
    212       2.6559      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.0180      2.00000
      2     -21.0169      2.00000
      3     -21.0075      2.00000
      4     -21.0000      2.00000
      5     -20.9889      2.00000
      6     -20.9764      2.00000
      7     -20.9627      2.00000
      8     -20.9484      2.00000
      9     -20.9339      2.00000
     10     -20.9199      2.00000
     11     -20.9068      2.00000
     12     -20.8951      2.00000
     13     -20.8889      2.00000
     14     -20.8886      2.00000
     15     -20.8850      2.00000
     16     -20.8805      2.00000
     17     -20.8769      2.00000
     18     -20.8761      2.00000
     19     -20.8702      2.00000
     20     -20.8682      2.00000
     21     -20.8615      2.00000
     22     -20.8596      2.00000
     23     -20.8502      2.00000
     24     -20.8404      2.00000
     25     -20.8305      2.00000
     26     -20.8209      2.00000
     27     -20.8122      2.00000
     28     -20.8045      2.00000
     29     -20.7980      2.00000
     30     -20.7927      2.00000
     31     -20.7876      2.00000
     32     -20.7801      2.00000
     33     -12.0441      2.00000
     34     -12.0441      2.00000
     35     -12.0373      2.00000
     36     -12.0361      2.00000
     37     -12.0307      2.00000
     38     -12.0262      2.00000
     39     -12.0201      2.00000
     40     -12.0131      2.00000
     41     -12.0051      2.00000
     42     -12.0034      2.00000
     43     -12.0033      2.00000
     44     -11.9966      2.00000
     45     -11.9964      2.00000
     46     -11.9954      2.00000
     47     -11.9904      2.00000
     48     -11.9873      2.00000
     49     -11.9871      2.00000
     50     -11.9831      2.00000
     51     -11.9794      2.00000
     52     -11.9782      2.00000
     53     -11.9758      2.00000
     54     -11.9725      2.00000
     55     -11.9695      2.00000
     56     -11.9694      2.00000
     57     -11.9663      2.00000
     58     -11.9633      2.00000
     59     -11.9619      2.00000
     60     -11.9604      2.00000
     61     -11.9566      2.00000
     62     -11.9555      2.00000
     63     -11.9509      2.00000
     64     -11.9469      2.00000
     65      -8.1605      2.00000
     66      -8.1547      2.00000
     67      -8.1383      2.00000
     68      -8.1211      2.00000
     69      -8.1023      2.00000
     70      -8.0886      2.00000
     71      -8.0830      2.00000
     72      -8.0806      2.00000
     73      -8.0710      2.00000
     74      -8.0574      2.00000
     75      -8.0426      2.00000
     76      -8.0416      2.00000
     77      -8.0336      2.00000
     78      -8.0284      2.00000
     79      -8.0162      2.00000
     80      -8.0133      2.00000
     81      -8.0090      2.00000
     82      -8.0065      2.00000
     83      -8.0011      2.00000
     84      -7.9995      2.00000
     85      -7.9904      2.00000
     86      -7.9903      2.00000
     87      -7.9817      2.00000
     88      -7.9645      2.00000
     89      -7.9602      2.00000
     90      -7.9448      2.00000
     91      -7.9313      2.00000
     92      -7.9128      2.00000
     93      -7.8960      2.00000
     94      -7.8808      2.00000
     95      -7.8694      2.00000
     96      -7.8572      2.00000
     97      -7.7207      2.00000
     98      -7.6622      2.00000
     99      -7.5764      2.00000
    100      -7.5631      2.00000
    101      -7.5585      2.00000
    102      -7.5429      2.00000
    103      -7.5245      2.00000
    104      -7.4999      2.00000
    105      -7.4760      2.00000
    106      -7.4708      2.00000
    107      -7.4565      2.00000
    108      -7.4388      2.00000
    109      -7.4302      2.00000
    110      -7.4062      2.00000
    111      -7.3889      2.00000
    112      -7.3760      2.00000
    113      -7.3634      2.00000
    114      -7.3535      2.00000
    115      -7.3214      2.00000
    116      -7.2926      2.00000
    117      -7.2671      2.00000
    118      -7.2425      2.00000
    119      -7.1165      2.00000
    120      -7.1144      2.00000
    121      -7.0977      2.00000
    122      -7.0721      2.00000
    123      -7.0495      2.00000
    124      -7.0197      2.00000
    125      -6.9890      2.00000
    126      -6.9614      2.00000
    127      -6.8795      2.00000
    128      -6.8635      2.00000
    129      -6.7870      2.00000
    130      -6.7437      2.00000
    131      -6.6920      2.00000
    132      -6.6339      2.00000
    133      -6.5998      2.00000
    134      -6.5390      2.00000
    135      -6.5141      2.00000
    136      -6.4680      2.00000
    137      -6.4377      2.00000
    138      -6.4289      2.00000
    139      -6.4079      2.00000
    140      -6.4004      2.00000
    141      -6.3985      2.00000
    142      -6.3887      2.00000
    143      -6.3872      2.00000
    144      -6.3786      2.00000
    145      -6.3726      2.00000
    146      -6.3664      2.00000
    147      -6.3545      2.00000
    148      -6.3446      2.00000
    149      -6.3368      2.00000
    150      -6.3317      2.00000
    151      -6.3286      2.00000
    152      -6.3227      2.00000
    153      -6.3203      2.00000
    154      -6.3174      2.00000
    155      -6.3125      2.00000
    156      -6.3051      2.00000
    157      -6.2956      2.00000
    158      -6.2829      2.00000
    159      -6.2644      2.00000
    160      -6.2554      2.00000
    161       0.8221      0.00000
    162       0.8590      0.00000
    163       0.9185      0.00000
    164       0.9273      0.00000
    165       0.9274      0.00000
    166       0.9496      0.00000
    167       0.9768      0.00000
    168       1.0113      0.00000
    169       1.0186      0.00000
    170       1.0508      0.00000
    171       1.0936      0.00000
    172       1.1199      0.00000
    173       1.1325      0.00000
    174       1.1364      0.00000
    175       1.1387      0.00000
    176       1.1712      0.00000
    177       1.1797      0.00000
    178       1.2048      0.00000
    179       1.2152      0.00000
    180       1.2299      0.00000
    181       1.2412      0.00000
    182       1.2653      0.00000
    183       1.4134      0.00000
    184       1.4703      0.00000
    185       1.5019      0.00000
    186       1.5453      0.00000
    187       1.5723      0.00000
    188       1.5871      0.00000
    189       1.6279      0.00000
    190       1.6745      0.00000
    191       1.7372      0.00000
    192       1.7435      0.00000
    193       1.8357      0.00000
    194       1.9020      0.00000
    195       1.9400      0.00000
    196       2.0433      0.00000
    197       2.0597      0.00000
    198       2.1312      0.00000
    199       2.2013      0.00000
    200       2.2017      0.00000
    201       2.2751      0.00000
    202       2.3155      0.00000
    203       2.3448      0.00000
    204       2.3950      0.00000
    205       2.4500      0.00000
    206       2.4548      0.00000
    207       2.4603      0.00000
    208       2.4719      0.00000
    209       2.4897      0.00000
    210       2.5001      0.00000
    211       2.5123      0.00000
    212       2.5326      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.9789      2.00000
      2     -20.9780      2.00000
      3     -20.9691      2.00000
      4     -20.9624      2.00000
      5     -20.9522      2.00000
      6     -20.9408      2.00000
      7     -20.9297      2.00000
      8     -20.9291      2.00000
      9     -20.9283      2.00000
     10     -20.9206      2.00000
     11     -20.9153      2.00000
     12     -20.9151      2.00000
     13     -20.9061      2.00000
     14     -20.9021      2.00000
     15     -20.8963      2.00000
     16     -20.8893      2.00000
     17     -20.8853      2.00000
     18     -20.8775      2.00000
     19     -20.8740      2.00000
     20     -20.8669      2.00000
     21     -20.8626      2.00000
     22     -20.8579      2.00000
     23     -20.8515      2.00000
     24     -20.8506      2.00000
     25     -20.8443      2.00000
     26     -20.8413      2.00000
     27     -20.8360      2.00000
     28     -20.8323      2.00000
     29     -20.8246      2.00000
     30     -20.8183      2.00000
     31     -20.8127      2.00000
     32     -20.8048      2.00000
     33     -12.0394      2.00000
     34     -12.0393      2.00000
     35     -12.0321      2.00000
     36     -12.0299      2.00000
     37     -12.0244      2.00000
     38     -12.0242      2.00000
     39     -12.0241      2.00000
     40     -12.0190      2.00000
     41     -12.0169      2.00000
     42     -12.0146      2.00000
     43     -12.0131      2.00000
     44     -12.0086      2.00000
     45     -12.0071      2.00000
     46     -12.0034      2.00000
     47     -12.0008      2.00000
     48     -11.9978      2.00000
     49     -11.9944      2.00000
     50     -11.9926      2.00000
     51     -11.9878      2.00000
     52     -11.9877      2.00000
     53     -11.9836      2.00000
     54     -11.9813      2.00000
     55     -11.9801      2.00000
     56     -11.9770      2.00000
     57     -11.9751      2.00000
     58     -11.9741      2.00000
     59     -11.9713      2.00000
     60     -11.9696      2.00000
     61     -11.9678      2.00000
     62     -11.9644      2.00000
     63     -11.9625      2.00000
     64     -11.9568      2.00000
     65      -8.1695      2.00000
     66      -8.1629      2.00000
     67      -8.1452      2.00000
     68      -8.1257      2.00000
     69      -8.1138      2.00000
     70      -8.1065      2.00000
     71      -8.1036      2.00000
     72      -8.0875      2.00000
     73      -8.0853      2.00000
     74      -8.0836      2.00000
     75      -8.0789      2.00000
     76      -8.0726      2.00000
     77      -8.0662      2.00000
     78      -8.0645      2.00000
     79      -8.0506      2.00000
     80      -8.0488      2.00000
     81      -8.0436      2.00000
     82      -8.0423      2.00000
     83      -8.0364      2.00000
     84      -8.0287      2.00000
     85      -8.0234      2.00000
     86      -8.0211      2.00000
     87      -8.0137      2.00000
     88      -8.0122      2.00000
     89      -8.0037      2.00000
     90      -7.9972      2.00000
     91      -7.9933      2.00000
     92      -7.9806      2.00000
     93      -7.9648      2.00000
     94      -7.9510      2.00000
     95      -7.9406      2.00000
     96      -7.9289      2.00000
     97      -7.6139      2.00000
     98      -7.5660      2.00000
     99      -7.4882      2.00000
    100      -7.4844      2.00000
    101      -7.4447      2.00000
    102      -7.3941      2.00000
    103      -7.3764      2.00000
    104      -7.2919      2.00000
    105      -7.2868      2.00000
    106      -7.1944      2.00000
    107      -7.1714      2.00000
    108      -7.1713      2.00000
    109      -7.1674      2.00000
    110      -7.1532      2.00000
    111      -7.1374      2.00000
    112      -7.1163      2.00000
    113      -7.0937      2.00000
    114      -7.0883      2.00000
    115      -7.0621      2.00000
    116      -7.0520      2.00000
    117      -7.0330      2.00000
    118      -7.0032      2.00000
    119      -6.9836      2.00000
    120      -6.9727      2.00000
    121      -6.9445      2.00000
    122      -6.9335      2.00000
    123      -6.9243      2.00000
    124      -6.8951      2.00000
    125      -6.8661      2.00000
    126      -6.8466      2.00000
    127      -6.8339      2.00000
    128      -6.8299      2.00000
    129      -6.8256      2.00000
    130      -6.7700      2.00000
    131      -6.7578      2.00000
    132      -6.7418      2.00000
    133      -6.7390      2.00000
    134      -6.7208      2.00000
    135      -6.7013      2.00000
    136      -6.6898      2.00000
    137      -6.6736      2.00000
    138      -6.6638      2.00000
    139      -6.6507      2.00000
    140      -6.6379      2.00000
    141      -6.6305      2.00000
    142      -6.6111      2.00000
    143      -6.5916      2.00000
    144      -6.5766      2.00000
    145      -6.5712      2.00000
    146      -6.5593      2.00000
    147      -6.5468      2.00000
    148      -6.5432      2.00000
    149      -6.5377      2.00000
    150      -6.5273      2.00000
    151      -6.4838      2.00000
    152      -6.4587      2.00000
    153      -6.4056      2.00000
    154      -6.3868      2.00000
    155      -6.3420      2.00000
    156      -6.3288      2.00000
    157      -6.2961      2.00000
    158      -6.2874      2.00000
    159      -6.2634      2.00000
    160      -6.2575      2.00000
    161       0.9499      0.00000
    162       0.9835      0.00000
    163       1.0461      0.00000
    164       1.0980      0.00000
    165       1.1264      0.00000
    166       1.1288      0.00000
    167       1.1800      0.00000
    168       1.2313      0.00000
    169       1.2489      0.00000
    170       1.3276      0.00000
    171       1.3308      0.00000
    172       1.3378      0.00000
    173       1.3491      0.00000
    174       1.3542      0.00000
    175       1.3746      0.00000
    176       1.3950      0.00000
    177       1.4114      0.00000
    178       1.4300      0.00000
    179       1.4722      0.00000
    180       1.4767      0.00000
    181       1.5135      0.00000
    182       1.5506      0.00000
    183       1.5663      0.00000
    184       1.5773      0.00000
    185       1.6060      0.00000
    186       1.6242      0.00000
    187       1.6722      0.00000
    188       1.7215      0.00000
    189       1.7223      0.00000
    190       1.7660      0.00000
    191       1.8042      0.00000
    192       1.8055      0.00000
    193       1.8371      0.00000
    194       1.8566      0.00000
    195       1.8796      0.00000
    196       1.8979      0.00000
    197       1.9394      0.00000
    198       1.9623      0.00000
    199       1.9799      0.00000
    200       2.0141      0.00000
    201       2.0288      0.00000
    202       2.0409      0.00000
    203       2.0470      0.00000
    204       2.0602      0.00000
    205       2.0744      0.00000
    206       2.0853      0.00000
    207       2.1128      0.00000
    208       2.1390      0.00000
    209       2.1696      0.00000
    210       2.1918      0.00000
    211       2.1946      0.00000
    212       2.1976      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.9913      2.00000
      2     -20.9905      2.00000
      3     -20.9816      2.00000
      4     -20.9752      2.00000
      5     -20.9653      2.00000
      6     -20.9542      2.00000
      7     -20.9421      2.00000
      8     -20.9295      2.00000
      9     -20.9167      2.00000
     10     -20.9044      2.00000
     11     -20.8930      2.00000
     12     -20.8828      2.00000
     13     -20.8741      2.00000
     14     -20.8671      2.00000
     15     -20.8610      2.00000
     16     -20.8558      2.00000
     17     -20.8556      2.00000
     18     -20.8528      2.00000
     19     -20.8483      2.00000
     20     -20.8459      2.00000
     21     -20.8398      2.00000
     22     -20.8338      2.00000
     23     -20.8270      2.00000
     24     -20.8200      2.00000
     25     -20.8130      2.00000
     26     -20.8063      2.00000
     27     -20.8002      2.00000
     28     -20.7951      2.00000
     29     -20.7909      2.00000
     30     -20.7873      2.00000
     31     -20.7830      2.00000
     32     -20.7765      2.00000
     33     -12.2875      2.00000
     34     -12.2875      2.00000
     35     -12.2819      2.00000
     36     -12.2817      2.00000
     37     -12.2768      2.00000
     38     -12.2749      2.00000
     39     -12.2702      2.00000
     40     -12.2681      2.00000
     41     -12.2681      2.00000
     42     -12.2645      2.00000
     43     -12.2630      2.00000
     44     -12.2628      2.00000
     45     -12.2579      2.00000
     46     -12.2574      2.00000
     47     -12.2570      2.00000
     48     -12.2531      2.00000
     49     -12.2493      2.00000
     50     -12.2488      2.00000
     51     -12.2433      2.00000
     52     -12.2407      2.00000
     53     -12.2372      2.00000
     54     -12.2321      2.00000
     55     -12.2309      2.00000
     56     -12.2246      2.00000
     57     -12.2237      2.00000
     58     -12.2185      2.00000
     59     -12.2163      2.00000
     60     -12.2131      2.00000
     61     -12.2101      2.00000
     62     -12.2082      2.00000
     63     -12.2015      2.00000
     64     -12.2007      2.00000
     65      -7.6501      2.00000
     66      -7.6498      2.00000
     67      -7.6455      2.00000
     68      -7.6452      2.00000
     69      -7.6450      2.00000
     70      -7.6443      2.00000
     71      -7.6398      2.00000
     72      -7.6380      2.00000
     73      -7.6314      2.00000
     74      -7.6299      2.00000
     75      -7.6287      2.00000
     76      -7.6274      2.00000
     77      -7.6246      2.00000
     78      -7.6165      2.00000
     79      -7.6117      2.00000
     80      -7.6110      2.00000
     81      -7.6070      2.00000
     82      -7.6027      2.00000
     83      -7.5934      2.00000
     84      -7.5920      2.00000
     85      -7.5859      2.00000
     86      -7.5801      2.00000
     87      -7.5700      2.00000
     88      -7.5467      2.00000
     89      -7.5400      2.00000
     90      -7.5396      2.00000
     91      -7.5237      2.00000
     92      -7.5095      2.00000
     93      -7.5024      2.00000
     94      -7.5016      2.00000
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     96      -7.4920      2.00000
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     98      -7.4801      2.00000
     99      -7.4680      2.00000
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    106      -7.4237      2.00000
    107      -7.3888      2.00000
    108      -7.3789      2.00000
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    110      -7.3588      2.00000
    111      -7.3551      2.00000
    112      -7.3321      2.00000
    113      -7.3294      2.00000
    114      -7.3130      2.00000
    115      -7.3120      2.00000
    116      -7.2976      2.00000
    117      -7.2110      2.00000
    118      -7.1149      2.00000
    119      -7.0128      2.00000
    120      -6.9969      2.00000
    121      -6.9966      2.00000
    122      -6.9834      2.00000
    123      -6.9603      2.00000
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    125      -6.9084      2.00000
    126      -6.8611      2.00000
    127      -6.8053      2.00000
    128      -6.7946      2.00000
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    130      -6.7069      2.00000
    131      -6.6554      2.00000
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    135      -6.5329      2.00000
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    140      -6.4123      2.00000
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    143      -6.3743      2.00000
    144      -6.3743      2.00000
    145      -6.3737      2.00000
    146      -6.3683      2.00000
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    148      -6.3635      2.00000
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    150      -6.3578      2.00000
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    152      -6.3519      2.00000
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    160      -6.3313      2.00000
    161       0.6323      0.00000
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    164       0.6575      0.00000
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    166       0.6927      0.00000
    167       0.7010      0.00000
    168       0.7289      0.00000
    169       0.7603      0.00000
    170       0.7707      0.00000
    171       0.8163      0.00000
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    173       0.8632      0.00000
    174       0.9075      0.00000
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    178       0.9546      0.00000
    179       0.9634      0.00000
    180       0.9639      0.00000
    181       0.9722      0.00000
    182       0.9747      0.00000
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    184       1.1774      0.00000
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    186       1.2870      0.00000
    187       1.3203      0.00000
    188       1.3375      0.00000
    189       1.3417      0.00000
    190       1.3640      0.00000
    191       1.3859      0.00000
    192       1.3981      0.00000
    193       1.4127      0.00000
    194       1.4727      0.00000
    195       1.4731      0.00000
    196       1.5667      0.00000
    197       1.6308      0.00000
    198       1.6696      0.00000
    199       1.7740      0.00000
    200       1.7873      0.00000
    201       1.8732      0.00000
    202       1.9352      0.00000
    203       1.9608      0.00000
    204       2.0282      0.00000
    205       2.0662      0.00000
    206       2.0845      0.00000
    207       2.0908      0.00000
    208       2.0930      0.00000
    209       2.0987      0.00000
    210       2.1049      0.00000
    211       2.1176      0.00000
    212       2.1327      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -20.9787      2.00000
      2     -20.9780      2.00000
      3     -20.9693      2.00000
      4     -20.9632      2.00000
      5     -20.9535      2.00000
      6     -20.9429      2.00000
      7     -20.9312      2.00000
      8     -20.9191      2.00000
      9     -20.9068      2.00000
     10     -20.8949      2.00000
     11     -20.8839      2.00000
     12     -20.8742      2.00000
     13     -20.8692      2.00000
     14     -20.8690      2.00000
     15     -20.8659      2.00000
     16     -20.8616      2.00000
     17     -20.8591      2.00000
     18     -20.8586      2.00000
     19     -20.8532      2.00000
     20     -20.8522      2.00000
     21     -20.8456      2.00000
     22     -20.8452      2.00000
     23     -20.8382      2.00000
     24     -20.8305      2.00000
     25     -20.8228      2.00000
     26     -20.8155      2.00000
     27     -20.8088      2.00000
     28     -20.8031      2.00000
     29     -20.7984      2.00000
     30     -20.7944      2.00000
     31     -20.7900      2.00000
     32     -20.7832      2.00000
     33     -12.2922      2.00000
     34     -12.2920      2.00000
     35     -12.2854      2.00000
     36     -12.2840      2.00000
     37     -12.2789      2.00000
     38     -12.2776      2.00000
     39     -12.2775      2.00000
     40     -12.2751      2.00000
     41     -12.2706      2.00000
     42     -12.2702      2.00000
     43     -12.2689      2.00000
     44     -12.2648      2.00000
     45     -12.2635      2.00000
     46     -12.2595      2.00000
     47     -12.2586      2.00000
     48     -12.2549      2.00000
     49     -12.2517      2.00000
     50     -12.2504      2.00000
     51     -12.2458      2.00000
     52     -12.2442      2.00000
     53     -12.2411      2.00000
     54     -12.2367      2.00000
     55     -12.2364      2.00000
     56     -12.2315      2.00000
     57     -12.2292      2.00000
     58     -12.2267      2.00000
     59     -12.2227      2.00000
     60     -12.2224      2.00000
     61     -12.2180      2.00000
     62     -12.2169      2.00000
     63     -12.2110      2.00000
     64     -12.2087      2.00000
     65      -7.7304      2.00000
     66      -7.7254      2.00000
     67      -7.7102      2.00000
     68      -7.6945      2.00000
     69      -7.6770      2.00000
     70      -7.6620      2.00000
     71      -7.6543      2.00000
     72      -7.6525      2.00000
     73      -7.6475      2.00000
     74      -7.6474      2.00000
     75      -7.6431      2.00000
     76      -7.6383      2.00000
     77      -7.6364      2.00000
     78      -7.6360      2.00000
     79      -7.6346      2.00000
     80      -7.6299      2.00000
     81      -7.6273      2.00000
     82      -7.6270      2.00000
     83      -7.6257      2.00000
     84      -7.6206      2.00000
     85      -7.6167      2.00000
     86      -7.6090      2.00000
     87      -7.6083      2.00000
     88      -7.5891      2.00000
     89      -7.5698      2.00000
     90      -7.5479      2.00000
     91      -7.5291      2.00000
     92      -7.5100      2.00000
     93      -7.5032      2.00000
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     95      -7.4808      2.00000
     96      -7.4702      2.00000
     97      -7.4594      2.00000
     98      -7.4346      2.00000
     99      -7.3691      2.00000
    100      -7.3539      2.00000
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    109      -7.2826      2.00000
    110      -7.2615      2.00000
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    113      -7.2026      2.00000
    114      -7.1981      2.00000
    115      -7.1715      2.00000
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    120      -6.9975      2.00000
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    123      -6.9561      2.00000
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    125      -6.8938      2.00000
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    127      -6.8157      2.00000
    128      -6.7928      2.00000
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    140      -6.4524      2.00000
    141      -6.4516      2.00000
    142      -6.4458      2.00000
    143      -6.4424      2.00000
    144      -6.4373      2.00000
    145      -6.4342      2.00000
    146      -6.4277      2.00000
    147      -6.4187      2.00000
    148      -6.4125      2.00000
    149      -6.4088      2.00000
    150      -6.4056      2.00000
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    154      -6.3867      2.00000
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    159      -6.3672      2.00000
    160      -6.3437      2.00000
    161       0.6753      0.00000
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    163       0.7095      0.00000
    164       0.7176      0.00000
    165       0.7351      0.00000
    166       0.7386      0.00000
    167       0.7641      0.00000
    168       0.7898      0.00000
    169       0.7965      0.00000
    170       0.8336      0.00000
    171       0.8618      0.00000
    172       0.8731      0.00000
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    175       0.9429      0.00000
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    177       0.9499      0.00000
    178       0.9612      0.00000
    179       0.9645      0.00000
    180       0.9874      0.00000
    181       1.0163      0.00000
    182       1.0462      0.00000
    183       1.0536      0.00000
    184       1.1471      0.00000
    185       1.1713      0.00000
    186       1.1914      0.00000
    187       1.2480      0.00000
    188       1.3003      0.00000
    189       1.3069      0.00000
    190       1.3663      0.00000
    191       1.4210      0.00000
    192       1.4367      0.00000
    193       1.4646      0.00000
    194       1.4929      0.00000
    195       1.5295      0.00000
    196       1.5750      0.00000
    197       1.5996      0.00000
    198       1.6901      0.00000
    199       1.7079      0.00000
    200       1.7879      0.00000
    201       1.8258      0.00000
    202       1.8835      0.00000
    203       1.9153      0.00000
    204       1.9192      0.00000
    205       1.9219      0.00000
    206       1.9300      0.00000
    207       1.9399      0.00000
    208       1.9544      0.00000
    209       1.9683      0.00000
    210       1.9695      0.00000
    211       1.9880      0.00000
    212       2.0008      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.9455      2.00000
      2     -20.9449      2.00000
      3     -20.9366      2.00000
      4     -20.9314      2.00000
      5     -20.9227      2.00000
      6     -20.9132      2.00000
      7     -20.9037      2.00000
      8     -20.9034      2.00000
      9     -20.9027      2.00000
     10     -20.8955      2.00000
     11     -20.8918      2.00000
     12     -20.8915      2.00000
     13     -20.8840      2.00000
     14     -20.8808      2.00000
     15     -20.8760      2.00000
     16     -20.8702      2.00000
     17     -20.8672      2.00000
     18     -20.8605      2.00000
     19     -20.8580      2.00000
     20     -20.8518      2.00000
     21     -20.8487      2.00000
     22     -20.8445      2.00000
     23     -20.8398      2.00000
     24     -20.8386      2.00000
     25     -20.8332      2.00000
     26     -20.8317      2.00000
     27     -20.8254      2.00000
     28     -20.8246      2.00000
     29     -20.8187      2.00000
     30     -20.8138      2.00000
     31     -20.8089      2.00000
     32     -20.8017      2.00000
     33     -12.2974      2.00000
     34     -12.2971      2.00000
     35     -12.2922      2.00000
     36     -12.2919      2.00000
     37     -12.2896      2.00000
     38     -12.2866      2.00000
     39     -12.2843      2.00000
     40     -12.2810      2.00000
     41     -12.2802      2.00000
     42     -12.2744      2.00000
     43     -12.2742      2.00000
     44     -12.2684      2.00000
     45     -12.2681      2.00000
     46     -12.2628      2.00000
     47     -12.2618      2.00000
     48     -12.2576      2.00000
     49     -12.2559      2.00000
     50     -12.2527      2.00000
     51     -12.2509      2.00000
     52     -12.2481      2.00000
     53     -12.2469      2.00000
     54     -12.2440      2.00000
     55     -12.2435      2.00000
     56     -12.2415      2.00000
     57     -12.2392      2.00000
     58     -12.2390      2.00000
     59     -12.2367      2.00000
     60     -12.2348      2.00000
     61     -12.2332      2.00000
     62     -12.2304      2.00000
     63     -12.2291      2.00000
     64     -12.2235      2.00000
     65      -7.7442      2.00000
     66      -7.7383      2.00000
     67      -7.7213      2.00000
     68      -7.7024      2.00000
     69      -7.7011      2.00000
     70      -7.6941      2.00000
     71      -7.6800      2.00000
     72      -7.6753      2.00000
     73      -7.6617      2.00000
     74      -7.6592      2.00000
     75      -7.6575      2.00000
     76      -7.6536      2.00000
     77      -7.6479      2.00000
     78      -7.6464      2.00000
     79      -7.6400      2.00000
     80      -7.6392      2.00000
     81      -7.6360      2.00000
     82      -7.6272      2.00000
     83      -7.6271      2.00000
     84      -7.6228      2.00000
     85      -7.6224      2.00000
     86      -7.6178      2.00000
     87      -7.6146      2.00000
     88      -7.6079      2.00000
     89      -7.6033      2.00000
     90      -7.5996      2.00000
     91      -7.5823      2.00000
     92      -7.5751      2.00000
     93      -7.5631      2.00000
     94      -7.5524      2.00000
     95      -7.5430      2.00000
     96      -7.5319      2.00000
     97      -7.4597      2.00000
     98      -7.4020      2.00000
     99      -7.3473      2.00000
    100      -7.3263      2.00000
    101      -7.3058      2.00000
    102      -7.2411      2.00000
    103      -7.2399      2.00000
    104      -7.1627      2.00000
    105      -7.1478      2.00000
    106      -7.0776      2.00000
    107      -7.0498      2.00000
    108      -7.0405      2.00000
    109      -7.0382      2.00000
    110      -7.0272      2.00000
    111      -7.0163      2.00000
    112      -7.0018      2.00000
    113      -6.9934      2.00000
    114      -6.9731      2.00000
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    116      -6.9501      2.00000
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    120      -6.8832      2.00000
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    125      -6.8023      2.00000
    126      -6.7841      2.00000
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    128      -6.7695      2.00000
    129      -6.7649      2.00000
    130      -6.7231      2.00000
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    138      -6.6458      2.00000
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    140      -6.6260      2.00000
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    142      -6.5991      2.00000
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    144      -6.5725      2.00000
    145      -6.5695      2.00000
    146      -6.5575      2.00000
    147      -6.5551      2.00000
    148      -6.5476      2.00000
    149      -6.5399      2.00000
    150      -6.5305      2.00000
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    156      -6.4029      2.00000
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    159      -6.3550      2.00000
    160      -6.3468      2.00000
    161       0.7846      0.00000
    162       0.7981      0.00000
    163       0.8279      0.00000
    164       0.8665      0.00000
    165       0.9134      0.00000
    166       0.9145      0.00000
    167       0.9163      0.00000
    168       0.9231      0.00000
    169       0.9284      0.00000
    170       0.9362      0.00000
    171       0.9433      0.00000
    172       0.9501      0.00000
    173       0.9568      0.00000
    174       0.9723      0.00000
    175       0.9758      0.00000
    176       0.9960      0.00000
    177       1.0254      0.00000
    178       1.0441      0.00000
    179       1.0583      0.00000
    180       1.0919      0.00000
    181       1.1188      0.00000
    182       1.1215      0.00000
    183       1.1472      0.00000
    184       1.1964      0.00000
    185       1.1988      0.00000
    186       1.2040      0.00000
    187       1.2539      0.00000
    188       1.2722      0.00000
    189       1.2845      0.00000
    190       1.3312      0.00000
    191       1.3428      0.00000
    192       1.3860      0.00000
    193       1.4063      0.00000
    194       1.4466      0.00000
    195       1.4612      0.00000
    196       1.5049      0.00000
    197       1.5091      0.00000
    198       1.5347      0.00000
    199       1.5477      0.00000
    200       1.5576      0.00000
    201       1.5656      0.00000
    202       1.5697      0.00000
    203       1.5731      0.00000
    204       1.5909      0.00000
    205       1.6127      0.00000
    206       1.6268      0.00000
    207       1.6411      0.00000
    208       1.6755      0.00000
    209       1.6848      0.00000
    210       1.7150      0.00000
    211       1.7536      0.00000
    212       1.7640      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.8986      2.00000
      2     -20.8985      2.00000
      3     -20.8912      2.00000
      4     -20.8888      2.00000
      5     -20.8829      2.00000
      6     -20.8771      2.00000
      7     -20.8704      2.00000
      8     -20.8637      2.00000
      9     -20.8568      2.00000
     10     -20.8504      2.00000
     11     -20.8446      2.00000
     12     -20.8397      2.00000
     13     -20.8358      2.00000
     14     -20.8323      2.00000
     15     -20.8300      2.00000
     16     -20.8300      2.00000
     17     -20.8281      2.00000
     18     -20.8263      2.00000
     19     -20.8262      2.00000
     20     -20.8234      2.00000
     21     -20.8233      2.00000
     22     -20.8217      2.00000
     23     -20.8208      2.00000
     24     -20.8206      2.00000
     25     -20.8184      2.00000
     26     -20.8179      2.00000
     27     -20.8164      2.00000
     28     -20.8160      2.00000
     29     -20.8159      2.00000
     30     -20.8143      2.00000
     31     -20.8121      2.00000
     32     -20.8095      2.00000
     33     -12.6309      2.00000
     34     -12.6308      2.00000
     35     -12.6288      2.00000
     36     -12.6287      2.00000
     37     -12.6258      2.00000
     38     -12.6256      2.00000
     39     -12.6241      2.00000
     40     -12.6239      2.00000
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     48     -12.6101      2.00000
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     50     -12.6036      2.00000
     51     -12.5969      2.00000
     52     -12.5963      2.00000
     53     -12.5893      2.00000
     54     -12.5886      2.00000
     55     -12.5815      2.00000
     56     -12.5809      2.00000
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     58     -12.5734      2.00000
     59     -12.5673      2.00000
     60     -12.5669      2.00000
     61     -12.5615      2.00000
     62     -12.5613      2.00000
     63     -12.5533      2.00000
     64     -12.5532      2.00000
     65      -7.2332      2.00000
     66      -7.2306      2.00000
     67      -7.2277      2.00000
     68      -7.2192      2.00000
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     70      -7.1940      2.00000
     71      -7.1924      2.00000
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     84      -7.0468      2.00000
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     88      -7.0226      2.00000
     89      -6.9895      2.00000
     90      -6.9581      2.00000
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    140      -6.6367      2.00000
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    142      -6.6283      2.00000
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    161       0.5831      0.00000
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    167       0.6036      0.00000
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    200       1.1862      0.00000
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    209       1.2575      0.00000
    210       1.2755      0.00000
    211       1.2851      0.00000
    212       1.3044      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
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      2     -20.8921      2.00000
      3     -20.8849      2.00000
      4     -20.8829      2.00000
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      9     -20.8529      2.00000
     10     -20.8469      2.00000
     11     -20.8415      2.00000
     12     -20.8376      2.00000
     13     -20.8376      2.00000
     14     -20.8371      2.00000
     15     -20.8335      2.00000
     16     -20.8328      2.00000
     17     -20.8326      2.00000
     18     -20.8302      2.00000
     19     -20.8287      2.00000
     20     -20.8283      2.00000
     21     -20.8261      2.00000
     22     -20.8256      2.00000
     23     -20.8243      2.00000
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     26     -20.8198      2.00000
     27     -20.8185      2.00000
     28     -20.8180      2.00000
     29     -20.8176      2.00000
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     31     -20.8125      2.00000
     32     -20.8086      2.00000
     33     -12.6403      2.00000
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     36     -12.6385      2.00000
     37     -12.6331      2.00000
     38     -12.6315      2.00000
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     40     -12.6295      2.00000
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     63     -12.5628      2.00000
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     65      -7.2018      2.00000
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     67      -7.1883      2.00000
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     69      -7.1736      2.00000
     70      -7.1722      2.00000
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     87      -7.0187      2.00000
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    209       1.1943      0.00000
    210       1.2078      0.00000
    211       1.2137      0.00000
    212       1.2390      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.8756      2.00000
      2     -20.8756      2.00000
      3     -20.8687      2.00000
      4     -20.8675      2.00000
      5     -20.8625      2.00000
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      8     -20.8550      2.00000
      9     -20.8533      2.00000
     10     -20.8489      2.00000
     11     -20.8485      2.00000
     12     -20.8481      2.00000
     13     -20.8441      2.00000
     14     -20.8429      2.00000
     15     -20.8418      2.00000
     16     -20.8382      2.00000
     17     -20.8381      2.00000
     18     -20.8347      2.00000
     19     -20.8338      2.00000
     20     -20.8311      2.00000
     21     -20.8304      2.00000
     22     -20.8278      2.00000
     23     -20.8277      2.00000
     24     -20.8251      2.00000
     25     -20.8249      2.00000
     26     -20.8230      2.00000
     27     -20.8216      2.00000
     28     -20.8212      2.00000
     29     -20.8194      2.00000
     30     -20.8158      2.00000
     31     -20.8154      2.00000
     32     -20.8108      2.00000
     33     -12.6526      2.00000
     34     -12.6521      2.00000
     35     -12.6519      2.00000
     36     -12.6514      2.00000
     37     -12.6442      2.00000
     38     -12.6436      2.00000
     39     -12.6401      2.00000
     40     -12.6395      2.00000
     41     -12.6327      2.00000
     42     -12.6322      2.00000
     43     -12.6257      2.00000
     44     -12.6253      2.00000
     45     -12.6188      2.00000
     46     -12.6185      2.00000
     47     -12.6125      2.00000
     48     -12.6124      2.00000
     49     -12.6072      2.00000
     50     -12.6072      2.00000
     51     -12.6030      2.00000
     52     -12.6030      2.00000
     53     -12.5996      2.00000
     54     -12.5996      2.00000
     55     -12.5965      2.00000
     56     -12.5965      2.00000
     57     -12.5935      2.00000
     58     -12.5934      2.00000
     59     -12.5907      2.00000
     60     -12.5904      2.00000
     61     -12.5871      2.00000
     62     -12.5867      2.00000
     63     -12.5812      2.00000
     64     -12.5807      2.00000
     65      -7.1339      2.00000
     66      -7.1318      2.00000
     67      -7.1301      2.00000
     68      -7.1277      2.00000
     69      -7.1244      2.00000
     70      -7.1213      2.00000
     71      -7.1199      2.00000
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     75      -7.1121      2.00000
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     78      -7.1013      2.00000
     79      -7.0995      2.00000
     80      -7.0925      2.00000
     81      -7.0875      2.00000
     82      -7.0874      2.00000
     83      -7.0802      2.00000
     84      -7.0763      2.00000
     85      -7.0715      2.00000
     86      -7.0663      2.00000
     87      -7.0656      2.00000
     88      -7.0538      2.00000
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     90      -7.0351      2.00000
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     92      -6.9977      2.00000
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    196       0.9155      0.00000
    197       0.9269      0.00000
    198       0.9311      0.00000
    199       0.9510      0.00000
    200       0.9544      0.00000
    201       0.9765      0.00000
    202       0.9930      0.00000
    203       0.9953      0.00000
    204       1.0203      0.00000
    205       1.0470      0.00000
    206       1.0568      0.00000
    207       1.1039      0.00000
    208       1.1055      0.00000
    209       1.1572      0.00000
    210       1.1620      0.00000
    211       1.2287      0.00000
    212       1.2527      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
 10.221  13.592  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.592  18.074  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.332   0.000   0.000   8.475  -0.000  -0.000
 -0.005  -0.006   0.000  -4.363   0.000  -0.000   8.520  -0.000
 -0.000  -0.000   0.000   0.000  -4.332  -0.000  -0.000   8.475
  0.000   0.000   8.475  -0.000  -0.000 -18.712   0.000   0.000
  0.019   0.025  -0.000   8.520  -0.000   0.000 -18.778   0.000
 -0.000  -0.000  -0.000  -0.000   8.475   0.000   0.000 -18.712
 total augmentation occupancy for first ion, spin component:           1
  8.571  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001  -0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000  -0.000   0.073  -0.000   0.000   0.004  -0.000   0.000
 -0.224   0.136  -0.000   0.247  -0.000  -0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.004


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


    CHARGE:  cpu time      5.7409: real time      5.8086
    FORLOC:  cpu time      0.5255: real time      0.5302
    FORNL :  cpu time     35.1714: real time     35.5294
    STRESS:  cpu time    174.5209: real time    176.5032
    FORCOR:  cpu time      1.4584: real time      1.4682
    FORHAR:  cpu time      0.7936: real time      0.7990
    MIXING:  cpu time      0.0984: real time      0.0990
    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)   -6.41767

 E6    (eV) :    -4.7998
 E8    (eV) :    -1.6179
 % E8        : 25.21
    FORVDW:  cpu time      0.8353: real time      0.8405

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   193.48334   193.48334   193.48334
  Ewald  -93807.30157 82448.11443530711.80466************     0.00000     0.00000
  Hartree-87060.46402 88828.51410529598.12613************     0.00000    -0.00000
  E(xc)   -1253.95259 -1253.22415 -1206.25481    -0.09015    -0.00000     0.00000
  Local  176760.80083************************************    -0.00000     0.00000
  n-local  -446.01349  -446.14267  -617.42186     0.05315     0.59180    -0.50733
  augment    19.11835    19.18653    17.08164    -0.01023    -0.00000     0.00001
  Kinetic  5602.36983  5601.36504  4624.13402    -0.19435    -3.21810     2.80150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.96693    -7.88033    -7.13849     0.19897    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.07375     0.16408     0.02773     0.01067     0.00000     0.00000
  in kB       0.05015     0.11157     0.01886     0.00725     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2356.30
      direct lattice vectors                 reciprocal lattice vectors
   116.662588721  0.000000000  0.000000000     0.008571728  0.007241847  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   116.662588721  6.226931364  4.246223031     0.011221358  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+04 0.119E+04 -.135E+03   -.141E+04 -.119E+04 0.141E+03   -.223E-01 -.229E-01 -.680E+01   -.314E-02 -.248E-02 0.216E-02
   -.141E+04 -.119E+04 -.135E+03   0.141E+04 0.119E+04 0.141E+03   0.223E-01 0.229E-01 -.680E+01   0.332E-02 0.282E-02 0.219E-02
   -.122E+04 -.103E+04 -.133E+03   0.122E+04 0.103E+04 0.140E+03   0.284E-03 0.341E-03 -.686E+01   -.280E-02 -.246E-02 0.223E-02
   0.469E+03 0.396E+03 -.133E+03   -.469E+03 -.396E+03 0.140E+03   -.281E-03 -.219E-03 -.686E+01   0.673E-02 0.578E-02 -.416E-02
   -.657E+03 -.555E+03 -.133E+03   0.657E+03 0.555E+03 0.140E+03   0.214E-03 0.158E-03 -.686E+01   -.149E-02 -.140E-02 -.239E-02
   0.282E+03 0.238E+03 -.133E+03   -.282E+03 -.238E+03 0.140E+03   -.255E-03 -.192E-03 -.686E+01   0.778E-02 0.644E-02 -.183E-02
   0.939E+02 0.793E+02 -.133E+03   -.939E+02 -.793E+02 0.140E+03   -.128E-03 -.103E-03 -.686E+01   0.211E-02 0.189E-02 -.411E-03
   0.939E+02 0.793E+02 -.133E+03   -.939E+02 -.793E+02 0.140E+03   -.128E-03 -.103E-03 -.686E+01   0.211E-02 0.189E-02 -.411E-03
   -.939E+02 -.793E+02 -.133E+03   0.939E+02 0.793E+02 0.140E+03   0.128E-03 0.103E-03 -.686E+01   -.260E-02 -.209E-02 -.443E-03
   0.469E+03 0.396E+03 -.133E+03   -.469E+03 -.396E+03 0.140E+03   -.281E-03 -.219E-03 -.686E+01   0.673E-02 0.578E-02 -.416E-02
   -.122E+04 -.103E+04 -.133E+03   0.122E+04 0.103E+04 0.140E+03   0.284E-03 0.341E-03 -.686E+01   -.280E-02 -.246E-02 0.223E-02
   -.939E+02 -.793E+02 -.133E+03   0.939E+02 0.793E+02 0.140E+03   0.128E-03 0.103E-03 -.686E+01   -.260E-02 -.209E-02 -.443E-03
   -.282E+03 -.238E+03 -.133E+03   0.282E+03 0.238E+03 0.140E+03   0.255E-03 0.192E-03 -.686E+01   -.777E-02 -.674E-02 -.181E-02
   -.845E+03 -.714E+03 -.133E+03   0.845E+03 0.714E+03 0.140E+03   0.192E-03 0.149E-03 -.686E+01   -.829E-03 -.487E-03 0.125E-02
   -.103E+04 -.872E+03 -.133E+03   0.103E+04 0.872E+03 0.140E+03   0.261E-03 0.192E-03 -.686E+01   -.304E-02 -.257E-02 0.216E-02
   -.282E+03 -.238E+03 -.133E+03   0.282E+03 0.238E+03 0.140E+03   0.255E-03 0.192E-03 -.686E+01   -.777E-02 -.674E-02 -.181E-02
   -.469E+03 -.396E+03 -.133E+03   0.469E+03 0.396E+03 0.140E+03   0.281E-03 0.219E-03 -.686E+01   -.629E-02 -.522E-02 -.416E-02
   -.469E+03 -.396E+03 -.133E+03   0.469E+03 0.396E+03 0.140E+03   0.281E-03 0.219E-03 -.686E+01   -.629E-02 -.522E-02 -.416E-02
   -.657E+03 -.555E+03 -.133E+03   0.657E+03 0.555E+03 0.140E+03   0.214E-03 0.158E-03 -.686E+01   -.149E-02 -.140E-02 -.239E-02
   -.103E+04 -.872E+03 -.133E+03   0.103E+04 0.872E+03 0.140E+03   0.261E-03 0.192E-03 -.686E+01   -.304E-02 -.257E-02 0.216E-02
   0.657E+03 0.555E+03 -.133E+03   -.657E+03 -.555E+03 0.140E+03   -.214E-03 -.158E-03 -.686E+01   0.165E-02 0.122E-02 -.238E-02
   0.282E+03 0.238E+03 -.133E+03   -.282E+03 -.238E+03 0.140E+03   -.255E-03 -.192E-03 -.686E+01   0.778E-02 0.644E-02 -.183E-02
   0.103E+04 0.872E+03 -.133E+03   -.103E+04 -.872E+03 0.140E+03   -.261E-03 -.192E-03 -.686E+01   0.299E-02 0.272E-02 0.220E-02
   0.122E+04 0.103E+04 -.133E+03   -.122E+04 -.103E+04 0.140E+03   -.284E-03 -.341E-03 -.686E+01   0.244E-02 0.184E-02 0.222E-02
   0.141E+04 0.119E+04 -.135E+03   -.141E+04 -.119E+04 0.141E+03   -.223E-01 -.229E-01 -.680E+01   -.314E-02 -.248E-02 0.216E-02
   0.657E+03 0.555E+03 -.133E+03   -.657E+03 -.555E+03 0.140E+03   -.214E-03 -.158E-03 -.686E+01   0.165E-02 0.122E-02 -.238E-02
   0.845E+03 0.714E+03 -.133E+03   -.845E+03 -.714E+03 0.140E+03   -.192E-03 -.149E-03 -.686E+01   0.744E-03 0.619E-03 0.121E-02
   -.845E+03 -.714E+03 -.133E+03   0.845E+03 0.714E+03 0.140E+03   0.192E-03 0.149E-03 -.686E+01   -.829E-03 -.487E-03 0.125E-02
   0.103E+04 0.872E+03 -.133E+03   -.103E+04 -.872E+03 0.140E+03   -.261E-03 -.192E-03 -.686E+01   0.299E-02 0.272E-02 0.220E-02
   0.845E+03 0.714E+03 -.133E+03   -.845E+03 -.714E+03 0.140E+03   -.192E-03 -.149E-03 -.686E+01   0.744E-03 0.619E-03 0.121E-02
   -.141E+04 -.119E+04 -.135E+03   0.141E+04 0.119E+04 0.141E+03   0.223E-01 0.229E-01 -.680E+01   0.332E-02 0.282E-02 0.219E-02
   0.122E+04 0.103E+04 -.133E+03   -.122E+04 -.103E+04 0.140E+03   -.284E-03 -.341E-03 -.686E+01   0.244E-02 0.184E-02 0.222E-02
   0.258E+03 0.218E+03 -.325E+02   -.258E+03 -.218E+03 0.385E+02   -.466E-04 -.516E-04 -.603E+01   0.879E-03 0.785E-03 0.865E-03
   0.305E+03 0.258E+03 -.325E+02   -.305E+03 -.258E+03 0.385E+02   -.733E-04 -.843E-04 -.603E+01   0.543E-03 0.441E-03 0.883E-03
   -.235E+02 -.198E+02 -.325E+02   0.235E+02 0.198E+02 0.385E+02   0.331E-04 0.215E-04 -.603E+01   -.615E-03 -.493E-03 0.323E-04
   -.704E+02 -.595E+02 -.325E+02   0.704E+02 0.595E+02 0.385E+02   0.123E-03 0.105E-03 -.603E+01   -.186E-02 -.156E-02 -.521E-03
   0.352E+03 0.298E+03 -.327E+02   -.352E+03 -.298E+03 0.388E+02   -.604E-02 -.936E-02 -.603E+01   -.845E-03 -.705E-03 0.277E-03
   0.305E+03 0.258E+03 -.325E+02   -.305E+03 -.258E+03 0.385E+02   -.733E-04 -.843E-04 -.603E+01   0.543E-03 0.441E-03 0.883E-03
   -.704E+02 -.595E+02 -.325E+02   0.704E+02 0.595E+02 0.385E+02   0.123E-03 0.105E-03 -.603E+01   -.186E-02 -.156E-02 -.521E-03
   -.117E+03 -.991E+02 -.325E+02   0.117E+03 0.991E+02 0.385E+02   0.964E-04 0.909E-04 -.603E+01   -.153E-02 -.128E-02 -.140E-02
   -.258E+03 -.218E+03 -.325E+02   0.258E+03 0.218E+03 0.385E+02   0.466E-04 0.516E-04 -.603E+01   -.863E-03 -.754E-03 0.846E-03
   -.211E+03 -.178E+03 -.325E+02   0.211E+03 0.178E+03 0.385E+02   0.232E-05 0.975E-05 -.603E+01   -.288E-03 -.278E-03 0.166E-03
   0.352E+03 0.298E+03 -.327E+02   -.352E+03 -.298E+03 0.388E+02   -.604E-02 -.936E-02 -.603E+01   -.845E-03 -.705E-03 0.277E-03
   -.352E+03 -.298E+03 -.327E+02   0.352E+03 0.298E+03 0.388E+02   0.604E-02 0.936E-02 -.603E+01   0.916E-03 0.779E-03 0.289E-03
   -.235E+02 -.198E+02 -.325E+02   0.235E+02 0.198E+02 0.385E+02   0.331E-04 0.215E-04 -.603E+01   -.615E-03 -.493E-03 0.323E-04
   -.352E+03 -.298E+03 -.327E+02   0.352E+03 0.298E+03 0.388E+02   0.604E-02 0.936E-02 -.603E+01   0.916E-03 0.779E-03 0.289E-03
   0.164E+03 0.139E+03 -.325E+02   -.164E+03 -.139E+03 0.385E+02   -.180E-04 -.212E-04 -.603E+01   0.500E-03 0.444E-03 -.863E-03
   -.305E+03 -.258E+03 -.325E+02   0.305E+03 0.258E+03 0.385E+02   0.733E-04 0.843E-04 -.603E+01   -.677E-03 -.577E-03 0.886E-03
   0.211E+03 0.178E+03 -.325E+02   -.211E+03 -.178E+03 0.385E+02   -.232E-05 -.975E-05 -.603E+01   0.299E-03 0.304E-03 0.148E-03
   0.164E+03 0.139E+03 -.325E+02   -.164E+03 -.139E+03 0.385E+02   -.180E-04 -.212E-04 -.603E+01   0.500E-03 0.444E-03 -.863E-03
   0.117E+03 0.991E+02 -.325E+02   -.117E+03 -.991E+02 0.385E+02   -.964E-04 -.909E-04 -.603E+01   0.166E-02 0.141E-02 -.140E-02
   -.164E+03 -.139E+03 -.325E+02   0.164E+03 0.139E+03 0.385E+02   0.180E-04 0.212E-04 -.603E+01   -.506E-03 -.471E-03 -.872E-03
   -.117E+03 -.991E+02 -.325E+02   0.117E+03 0.991E+02 0.385E+02   0.964E-04 0.909E-04 -.603E+01   -.153E-02 -.128E-02 -.140E-02
   0.117E+03 0.991E+02 -.325E+02   -.117E+03 -.991E+02 0.385E+02   -.964E-04 -.909E-04 -.603E+01   0.166E-02 0.141E-02 -.140E-02
   0.704E+02 0.595E+02 -.325E+02   -.704E+02 -.595E+02 0.385E+02   -.123E-03 -.105E-03 -.603E+01   0.182E-02 0.150E-02 -.531E-03
   0.211E+03 0.178E+03 -.325E+02   -.211E+03 -.178E+03 0.385E+02   -.232E-05 -.975E-05 -.603E+01   0.299E-03 0.304E-03 0.148E-03
   -.211E+03 -.178E+03 -.325E+02   0.211E+03 0.178E+03 0.385E+02   0.232E-05 0.975E-05 -.603E+01   -.288E-03 -.278E-03 0.166E-03
   0.258E+03 0.218E+03 -.325E+02   -.258E+03 -.218E+03 0.385E+02   -.466E-04 -.516E-04 -.603E+01   0.879E-03 0.785E-03 0.865E-03
   0.704E+02 0.595E+02 -.325E+02   -.704E+02 -.595E+02 0.385E+02   -.123E-03 -.105E-03 -.603E+01   0.182E-02 0.150E-02 -.531E-03
   0.235E+02 0.198E+02 -.325E+02   -.235E+02 -.198E+02 0.385E+02   -.331E-04 -.215E-04 -.603E+01   0.526E-03 0.435E-03 0.491E-04
   -.305E+03 -.258E+03 -.325E+02   0.305E+03 0.258E+03 0.385E+02   0.733E-04 0.843E-04 -.603E+01   -.677E-03 -.577E-03 0.886E-03
   -.258E+03 -.218E+03 -.325E+02   0.258E+03 0.218E+03 0.385E+02   0.466E-04 0.516E-04 -.603E+01   -.863E-03 -.754E-03 0.846E-03
   0.235E+02 0.198E+02 -.325E+02   -.235E+02 -.198E+02 0.385E+02   -.331E-04 -.215E-04 -.603E+01   0.526E-03 0.435E-03 0.491E-04
   -.164E+03 -.139E+03 -.325E+02   0.164E+03 0.139E+03 0.385E+02   0.180E-04 0.212E-04 -.603E+01   -.506E-03 -.471E-03 -.872E-03
   -.129E+04 -.109E+04 0.141E+03   0.129E+04 0.109E+04 -.179E+03   0.873E-03 0.764E-03 0.372E+02   -.334E-02 -.266E-02 -.318E-02
   -.129E+04 -.109E+04 0.141E+03   0.129E+04 0.109E+04 -.179E+03   0.873E-03 0.764E-03 0.372E+02   -.334E-02 -.266E-02 -.318E-02
   -.153E+04 -.129E+04 0.141E+03   0.153E+04 0.129E+04 -.179E+03   0.201E-03 0.281E-03 0.372E+02   -.361E-02 -.319E-02 -.322E-02
   -.153E+04 -.129E+04 0.141E+03   0.153E+04 0.129E+04 -.179E+03   0.201E-03 0.281E-03 0.372E+02   -.361E-02 -.319E-02 -.322E-02
   -.176E+04 -.149E+04 0.143E+03   0.176E+04 0.149E+04 -.180E+03   -.125E-01 -.534E-01 0.373E+02   0.411E-02 0.354E-02 -.161E-02
   -.106E+04 -.892E+03 0.141E+03   0.106E+04 0.892E+03 -.179E+03   0.402E-03 0.316E-03 0.372E+02   -.573E-04 0.328E-03 -.102E-02
   -.106E+04 -.892E+03 0.141E+03   0.106E+04 0.892E+03 -.179E+03   0.402E-03 0.316E-03 0.372E+02   -.573E-04 0.328E-03 -.102E-02
   -.117E+03 -.991E+02 0.141E+03   0.117E+03 0.991E+02 -.179E+03   0.595E-03 0.509E-03 0.372E+02   -.364E-02 -.280E-02 0.357E-03
   -.821E+03 -.694E+03 0.141E+03   0.821E+03 0.694E+03 -.179E+03   0.578E-03 0.473E-03 0.372E+02   -.941E-03 -.105E-02 0.360E-02
   0.176E+04 0.149E+04 0.143E+03   -.176E+04 -.149E+04 -.180E+03   0.125E-01 0.534E-01 0.373E+02   -.401E-02 -.307E-02 -.158E-02
   0.153E+04 0.129E+04 0.141E+03   -.153E+04 -.129E+04 -.179E+03   -.201E-03 -.281E-03 0.372E+02   0.335E-02 0.238E-02 -.321E-02
   0.153E+04 0.129E+04 0.141E+03   -.153E+04 -.129E+04 -.179E+03   -.201E-03 -.281E-03 0.372E+02   0.335E-02 0.238E-02 -.321E-02
   0.129E+04 0.109E+04 0.141E+03   -.129E+04 -.109E+04 -.179E+03   -.873E-03 -.764E-03 0.372E+02   0.313E-02 0.287E-02 -.323E-02
   0.129E+04 0.109E+04 0.141E+03   -.129E+04 -.109E+04 -.179E+03   -.873E-03 -.764E-03 0.372E+02   0.313E-02 0.287E-02 -.323E-02
   0.106E+04 0.892E+03 0.141E+03   -.106E+04 -.892E+03 -.179E+03   -.402E-03 -.316E-03 0.372E+02   -.196E-03 -.149E-03 -.975E-03
   0.106E+04 0.892E+03 0.141E+03   -.106E+04 -.892E+03 -.179E+03   -.402E-03 -.316E-03 0.372E+02   -.196E-03 -.149E-03 -.975E-03
   0.821E+03 0.694E+03 0.141E+03   -.821E+03 -.694E+03 -.179E+03   -.578E-03 -.473E-03 0.372E+02   0.134E-02 0.784E-03 0.359E-02
   0.821E+03 0.694E+03 0.141E+03   -.821E+03 -.694E+03 -.179E+03   -.578E-03 -.473E-03 0.372E+02   0.134E-02 0.784E-03 0.359E-02
   0.587E+03 0.496E+03 0.141E+03   -.587E+03 -.496E+03 -.179E+03   -.160E-02 -.141E-02 0.372E+02   0.852E-02 0.742E-02 0.606E-02
   0.587E+03 0.496E+03 0.141E+03   -.587E+03 -.496E+03 -.179E+03   -.160E-02 -.141E-02 0.372E+02   0.852E-02 0.742E-02 0.606E-02
   0.352E+03 0.297E+03 0.141E+03   -.352E+03 -.297E+03 -.179E+03   -.182E-02 -.159E-02 0.372E+02   0.105E-01 0.861E-02 0.218E-02
   0.352E+03 0.297E+03 0.141E+03   -.352E+03 -.297E+03 -.179E+03   -.182E-02 -.159E-02 0.372E+02   0.105E-01 0.861E-02 0.218E-02
   0.117E+03 0.991E+02 0.141E+03   -.117E+03 -.991E+02 -.179E+03   -.595E-03 -.509E-03 0.372E+02   0.288E-02 0.255E-02 0.317E-03
   0.117E+03 0.991E+02 0.141E+03   -.117E+03 -.991E+02 -.179E+03   -.595E-03 -.509E-03 0.372E+02   0.288E-02 0.255E-02 0.317E-03
   -.176E+04 -.149E+04 0.143E+03   0.176E+04 0.149E+04 -.180E+03   -.125E-01 -.534E-01 0.373E+02   0.411E-02 0.354E-02 -.161E-02
   -.117E+03 -.991E+02 0.141E+03   0.117E+03 0.991E+02 -.179E+03   0.595E-03 0.509E-03 0.372E+02   -.364E-02 -.280E-02 0.357E-03
   -.352E+03 -.297E+03 0.141E+03   0.352E+03 0.297E+03 -.179E+03   0.182E-02 0.159E-02 0.372E+02   -.103E-01 -.904E-02 0.216E-02
   -.352E+03 -.297E+03 0.141E+03   0.352E+03 0.297E+03 -.179E+03   0.182E-02 0.159E-02 0.372E+02   -.103E-01 -.904E-02 0.216E-02
   -.587E+03 -.496E+03 0.141E+03   0.587E+03 0.496E+03 -.179E+03   0.160E-02 0.141E-02 0.372E+02   -.806E-02 -.666E-02 0.606E-02
   -.587E+03 -.496E+03 0.141E+03   0.587E+03 0.496E+03 -.179E+03   0.160E-02 0.141E-02 0.372E+02   -.806E-02 -.666E-02 0.606E-02
   -.821E+03 -.694E+03 0.141E+03   0.821E+03 0.694E+03 -.179E+03   0.578E-03 0.473E-03 0.372E+02   -.941E-03 -.105E-02 0.360E-02
   0.176E+04 0.149E+04 0.143E+03   -.176E+04 -.149E+04 -.180E+03   0.125E-01 0.534E-01 0.373E+02   -.401E-02 -.307E-02 -.158E-02
 -----------------------------------------------------------------------------------------------
   0.496E-05 0.621E-05 -.779E+03   0.159E-11 0.136E-11 0.307E-11   0.104E-16 0.000E+00 0.779E+03   -.115E-02 -.468E-03 0.638E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001909     -0.000873     -0.021914
     84.45239      2.37830      2.18482         0.001909      0.000873     -0.021914
     82.44307      0.00000      0.06171        -0.002148     -0.001849     -0.002432
     46.27540      0.00000      0.06171         0.000151      0.000133      0.003297
     70.38718      0.00000      0.06171        -0.000095     -0.000081      0.001640
     50.29403      0.00000      0.06171         0.000158      0.000147      0.001266
     52.30335      2.37830      2.18482         0.000086      0.000082     -0.000143
     54.31266      0.00000      0.06171         0.000086      0.000082     -0.000143
     56.32198      2.37830      2.18482        -0.000086     -0.000082     -0.000143
     44.26609      2.37830      2.18482         0.000151      0.000133      0.003297
     80.43376      2.37830      2.18482        -0.002148     -0.001849     -0.002432
     58.33129      0.00000      0.06171        -0.000086     -0.000082     -0.000143
     60.34061      2.37830      2.18482        -0.000158     -0.000147      0.001266
     74.40581      0.00000      0.06171        -0.000113     -0.000096     -0.001378
     76.41513      2.37830      2.18482        -0.000385     -0.000323     -0.002341
     62.34992      0.00000      0.06171        -0.000158     -0.000147      0.001266
     64.35924      2.37830      2.18482        -0.000151     -0.000133      0.003297
     66.36855      0.00000      0.06171        -0.000151     -0.000133      0.003297
     68.37787      2.37830      2.18482        -0.000095     -0.000081      0.001640
     78.42444      0.00000      0.06171        -0.000385     -0.000323     -0.002341
     42.25677      0.00000      0.06171         0.000095      0.000081      0.001640
     48.28472      2.37830      2.18482         0.000158      0.000147      0.001266
     34.21951      0.00000      0.06171         0.000385      0.000323     -0.002341
     28.19157      2.37830      2.18482         0.002148      0.001849     -0.002432
     24.17294      2.37830      2.18482        -0.001909     -0.000873     -0.021914
     40.24746      2.37830      2.18482         0.000095      0.000081      0.001640
     38.23814      0.00000      0.06171         0.000113      0.000096     -0.001378
     72.39650      2.37830      2.18482        -0.000113     -0.000096     -0.001378
     32.21020      2.37830      2.18482         0.000385      0.000323     -0.002341
     36.22883      2.37830      2.18482         0.000113      0.000096     -0.001378
     86.46170      0.00000      0.06171         0.001909      0.000873     -0.021914
     30.20088      0.00000      0.06171         0.002148      0.001849     -0.002432
     32.21020      2.37830      3.27724         0.000254      0.000214     -0.000001
     30.20088      0.00000      1.15413         0.000680      0.000586      0.000060
     58.33129      0.00000      1.15413        -0.000097     -0.000091      0.000449
     60.34061      2.37830      3.27724        -0.000242     -0.000212      0.000761
     24.17294      2.37830      3.27724         0.000884      0.000140      0.017971
     28.19157      2.37830      3.27724         0.000680      0.000586      0.000060
     62.34992      0.00000      1.15413        -0.000242     -0.000212      0.000761
     64.35924      2.37830      3.27724        -0.000238     -0.000204      0.001128
     76.41513      2.37830      3.27724        -0.000254     -0.000214     -0.000001
     74.40581      0.00000      1.15413        -0.000105     -0.000101      0.000378
     26.18225      0.00000      1.15413         0.000884      0.000140      0.017971
     86.46170      0.00000      1.15413        -0.000884     -0.000140      0.017971
     56.32198      2.37830      3.27724        -0.000097     -0.000091      0.000449
     84.45239      2.37830      3.27724        -0.000884     -0.000140      0.017971
     40.24746      2.37830      3.27724         0.000128      0.000118      0.000849
     82.44307      0.00000      1.15413        -0.000680     -0.000586      0.000060
     38.23814      0.00000      1.15413         0.000105      0.000101      0.000378
     42.25677      0.00000      1.15413         0.000128      0.000118      0.000849
     44.26609      2.37830      3.27724         0.000238      0.000204      0.001128
     70.38718      0.00000      1.15413        -0.000128     -0.000118      0.000849
     66.36855      0.00000      1.15413        -0.000238     -0.000204      0.001128
     46.27540      0.00000      1.15413         0.000238      0.000204      0.001128
     48.28472      2.37830      3.27724         0.000242      0.000212      0.000761
     36.22883      2.37830      3.27724         0.000105      0.000101      0.000378
     72.39650      2.37830      3.27724        -0.000105     -0.000101      0.000378
     34.21951      0.00000      1.15413         0.000254      0.000214     -0.000001
     50.29403      0.00000      1.15413         0.000242      0.000212      0.000761
     52.30335      2.37830      3.27724         0.000097      0.000091      0.000449
     80.43376      2.37830      3.27724        -0.000680     -0.000586      0.000060
     78.42444      0.00000      1.15413        -0.000254     -0.000214     -0.000001
     54.31266      0.00000      1.15413         0.000097      0.000091      0.000449
     68.37787      2.37830      3.27724        -0.000128     -0.000118      0.000849
     78.42444      0.00000      3.14801        -0.000137     -0.000099      0.002320
     76.41513      2.37830      1.02490        -0.000137     -0.000099      0.002320
     80.43376      2.37830      1.02490        -0.001805     -0.001534      0.002751
     82.44307      0.00000      3.14801        -0.001805     -0.001534      0.002751
     84.45239      2.37830      1.02490         0.006564      0.006404      0.003589
     74.40581      0.00000      3.14801        -0.000101     -0.000066      0.000769
     72.39650      2.37830      1.02490        -0.000101     -0.000066      0.000769
     56.32198      2.37830      1.02490         0.000155      0.000102     -0.000342
     68.37787      2.37830      1.02490         0.000003      0.000004     -0.002438
     26.18225      0.00000      3.14801        -0.006564     -0.006404      0.003589
     28.19157      2.37830      1.02490         0.001805      0.001534      0.002751
     30.20088      0.00000      3.14801         0.001805      0.001534      0.002751
     32.21020      2.37830      1.02490         0.000137      0.000099      0.002320
     34.21951      0.00000      3.14801         0.000137      0.000099      0.002320
     36.22883      2.37830      1.02490         0.000101      0.000066      0.000769
     38.23814      0.00000      3.14801         0.000101      0.000066      0.000769
     40.24746      2.37830      1.02490        -0.000003     -0.000004     -0.002438
     42.25677      0.00000      3.14801        -0.000003     -0.000004     -0.002438
     44.26609      2.37830      1.02490        -0.000348     -0.000332     -0.004267
     46.27540      0.00000      3.14801        -0.000348     -0.000332     -0.004267
     48.28472      2.37830      1.02490        -0.000478     -0.000418     -0.001971
     50.29403      0.00000      3.14801        -0.000478     -0.000418     -0.001971
     52.30335      2.37830      1.02490        -0.000155     -0.000102     -0.000342
     54.31266      0.00000      3.14801        -0.000155     -0.000102     -0.000342
     86.46170      0.00000      3.14801         0.006564      0.006404      0.003589
     58.33129      0.00000      3.14801         0.000155      0.000102     -0.000342
     60.34061      2.37830      1.02490         0.000478      0.000418     -0.001971
     62.34992      0.00000      3.14801         0.000478      0.000418     -0.001971
     64.35924      2.37830      1.02490         0.000348      0.000332     -0.004267
     66.36855      0.00000      3.14801         0.000348      0.000332     -0.004267
     70.38718      0.00000      3.14801         0.000003      0.000004     -0.002438
     24.17294      2.37830      1.02490        -0.006564     -0.006404      0.003589
 -----------------------------------------------------------------------------------
    total drift:                               -0.001148     -0.000462      0.005831


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.22076674 eV

  energy  without entropy=     -646.22076674  energy(sigma->0) =     -646.22076674
 


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


    POTLOK:  cpu time      1.1345: real time      1.1427


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


 writing wavefunctions
     LOOP+:  cpu time   5486.4615: real time   5543.7252
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.213513;  320.000000 electrons
         Band energy:-0.347115E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   632905. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     117804. kBytes
   fftplans  :      76172. kBytes
   grid      :     132120. kBytes
   one-center:         73. kBytes
   wavefun   :     276736. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5589.892
                            User time (sec):     5478.320
                          System time (sec):      111.573
                         Elapsed time (sec):     5648.467
  
                   Maximum memory used (kb):     1276064.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       833910
                          Major page faults:          103
                 Voluntary context switches:         1374
