 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  00:10:13
 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 = 0
   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

 
 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 =     0;   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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  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     12.9337: real time     13.0237
 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:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 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      0.0051: real time      0.0051


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




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


    POTLOK:  cpu time      1.1307: real time      1.1391
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time    156.3675: real time    158.0883
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      5.8594: real time      5.9213
    MIXING:  cpu time      0.0416: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    163.4120: real time    165.2038

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.6977840E+03  (-0.2227004E+02)
 number of electron     320.0000001 magnetization 
 augmentation part       10.9145129 magnetization 

 Broyden mixing:
  rms(total) = 0.46998E+01    rms(broyden)= 0.46998E+01
  rms(prec ) = 0.47163E+01
  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   =   -530394.47776257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1084.13382959
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4451.05704785
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -697.78397967 eV

  energy without entropy =     -697.78397967  energy(sigma->0) =     -697.78397967


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




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


    POTLOK:  cpu time      1.1512: real time      1.1605
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time    156.3288: real time    157.9627
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.8046: real time      5.8589
    MIXING:  cpu time      0.0429: real time      0.0432
    --------------------------------------------
      LOOP:  cpu time    163.3384: real time    165.0362

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.4836976E+02  (-0.9596724E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.9226491 magnetization 

 Broyden mixing:
  rms(total) = 0.25602E+01    rms(broyden)= 0.25602E+01
  rms(prec ) = 0.25658E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4659
  1.4659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -530899.00147928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1117.26243420
  PAW double counting   =     16014.10463929   -16076.92548634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3925.08789586
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -649.41422091 eV

  energy without entropy =     -649.41422091  energy(sigma->0) =     -649.41422091


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




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


    POTLOK:  cpu time      1.1452: real time      1.1541
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time    160.6906: real time    162.3816
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      5.8164: real time      5.8692
    MIXING:  cpu time      0.0421: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time    167.7056: real time    169.4585

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.9309073E+01  (-0.3165775E+01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.8039552 magnetization 

 Broyden mixing:
  rms(total) = 0.11221E+01    rms(broyden)= 0.11221E+01
  rms(prec ) = 0.11234E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5326
  1.0013  2.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531163.39994891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.40793836
  PAW double counting   =     23044.91649166   -23111.35800528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3665.90519079
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -640.10514790 eV

  energy without entropy =     -640.10514790  energy(sigma->0) =     -640.10514790


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




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


    POTLOK:  cpu time      1.1413: real time      1.1503
    SETDIJ:  cpu time      0.0091: real time      0.0094
     EDDAV:  cpu time    170.2799: real time    172.1193
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.8222: real time      5.8734
    MIXING:  cpu time      0.0437: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time    177.2982: real time    179.1989

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.2286768E+00  (-0.4302888E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4732323 magnetization 

 Broyden mixing:
  rms(total) = 0.34303E+00    rms(broyden)= 0.34303E+00
  rms(prec ) = 0.34368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4759
  2.1253  0.8989  1.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531247.11770876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.69222243
  PAW double counting   =     27724.15009287   -27791.78739783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3587.04724688
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.87647109 eV

  energy without entropy =     -639.87647109  energy(sigma->0) =     -639.87647109


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




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


    POTLOK:  cpu time      1.1461: real time      1.1545
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    169.6623: real time    171.4334
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      5.8030: real time      5.8556
    MIXING:  cpu time      0.0422: real time      0.0427
    --------------------------------------------
      LOOP:  cpu time    176.6645: real time    178.4969

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) : 0.7365487E-01  (-0.4433886E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4569182 magnetization 

 Broyden mixing:
  rms(total) = 0.10597E+00    rms(broyden)= 0.10597E+00
  rms(prec ) = 0.10631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4812
  2.2770  1.0298  1.0298  1.5881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531232.85768679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.96055433
  PAW double counting   =     28670.17295654   -28737.24688054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3601.06532682
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80281622 eV

  energy without entropy =     -639.80281622  energy(sigma->0) =     -639.80281622


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




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


    POTLOK:  cpu time      1.1446: real time      1.1530
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    182.5729: real time    184.4975
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      5.8089: real time      5.8606
    MIXING:  cpu time      0.0479: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time    189.5847: real time    191.5703

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.6091839E-02  (-0.5442829E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4863539 magnetization 

 Broyden mixing:
  rms(total) = 0.42342E-01    rms(broyden)= 0.42342E-01
  rms(prec ) = 0.42780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4444
  2.2356  1.6023  1.6023  0.8909  0.8909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531235.07235394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.07551549
  PAW double counting   =     28973.23582615   -29040.07275785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3599.20870498
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80890806 eV

  energy without entropy =     -639.80890806  energy(sigma->0) =     -639.80890806


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




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


    POTLOK:  cpu time      1.1500: real time      1.1583
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time    170.6553: real time    172.4551
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      5.7606: real time      5.8123
    MIXING:  cpu time      0.0451: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time    177.6222: real time    179.4823

 eigenvalue-minimisations  :  4612
 total energy-change (2. order) :-0.5356582E-03  (-0.4548638E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4804766 magnetization 

 Broyden mixing:
  rms(total) = 0.21329E-01    rms(broyden)= 0.21329E-01
  rms(prec ) = 0.22015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  2.6486  2.2926  1.4452  0.9367  0.9367  1.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531240.93943345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.30524387
  PAW double counting   =     28927.00352190   -28993.79823607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3593.61410703
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80944372 eV

  energy without entropy =     -639.80944372  energy(sigma->0) =     -639.80944372


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




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


    POTLOK:  cpu time      1.1404: real time      1.1622
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    172.0942: real time    173.9182
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      5.8058: real time      5.8581
    MIXING:  cpu time      0.0448: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time    179.0950: real time    180.9934

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.3131003E-03  (-0.1565411E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4792654 magnetization 

 Broyden mixing:
  rms(total) = 0.50424E-02    rms(broyden)= 0.50424E-02
  rms(prec ) = 0.70410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5242
  2.6859  2.3263  1.4396  1.4396  0.9198  0.9291  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531246.59600557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.42402089
  PAW double counting   =     28917.65695205   -28984.37532511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3588.15233995
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80913062 eV

  energy without entropy =     -639.80913062  energy(sigma->0) =     -639.80913062


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




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


    POTLOK:  cpu time      1.1470: real time      1.1560
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    182.8771: real time    184.8539
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      5.7630: real time      5.8119
    MIXING:  cpu time      0.0458: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time    189.8441: real time    191.8789

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.4861858E-03  (-0.3681530E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4799603 magnetization 

 Broyden mixing:
  rms(total) = 0.43745E-02    rms(broyden)= 0.43745E-02
  rms(prec ) = 0.64198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4839
  2.7163  2.3837  1.5905  1.5905  0.9155  0.9155  0.8796  0.8796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531249.27949662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.43194127
  PAW double counting   =     28912.00052339   -28978.72097005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3585.47420950
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80864443 eV

  energy without entropy =     -639.80864443  energy(sigma->0) =     -639.80864443


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




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


    POTLOK:  cpu time      1.1526: real time      1.1609
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    176.0435: real time    177.9141
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.7970: real time      5.8539
    MIXING:  cpu time      0.0474: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time    183.0507: real time    184.9874

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.6645867E-03  (-0.9802502E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4800507 magnetization 

 Broyden mixing:
  rms(total) = 0.32907E-02    rms(broyden)= 0.32907E-02
  rms(prec ) = 0.55357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5654
  2.8774  2.6693  2.2452  1.4686  1.1368  0.9457  0.9457  0.8999  0.8999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531252.98773147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.44706067
  PAW double counting   =     28905.45704264   -28972.18316632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3581.77475243
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80797985 eV

  energy without entropy =     -639.80797985  energy(sigma->0) =     -639.80797985


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




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


    POTLOK:  cpu time      1.1577: real time      1.1662
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    177.6063: real time    179.4878
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      5.7784: real time      5.8282
    MIXING:  cpu time      0.0482: real time      0.0491
    --------------------------------------------
      LOOP:  cpu time    184.6016: real time    186.5423

 eigenvalue-minimisations  :  4840
 total energy-change (2. order) : 0.1002393E-02  (-0.2799751E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4798321 magnetization 

 Broyden mixing:
  rms(total) = 0.29737E-02    rms(broyden)= 0.29737E-02
  rms(prec ) = 0.50254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7168
  4.3551  2.6055  2.3515  1.5866  1.5866  0.9407  0.9254  0.9254  0.9458  0.9458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531259.52804667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.47107483
  PAW double counting   =     28902.29740652   -28969.03221457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3575.24876463
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80697745 eV

  energy without entropy =     -639.80697745  energy(sigma->0) =     -639.80697745


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




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


    POTLOK:  cpu time      1.1552: real time      1.1647
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time    180.1644: real time    182.0703
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.8090: real time      5.8619
    MIXING:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time    187.1908: real time    189.1595

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.1443296E-02  (-0.7213531E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4793474 magnetization 

 Broyden mixing:
  rms(total) = 0.24269E-02    rms(broyden)= 0.24269E-02
  rms(prec ) = 0.41968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0132
  7.3198  2.7617  2.4539  2.2340  1.4630  1.1508  0.9742  0.9262  0.9262  0.9678
  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531271.48646999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49557466
  PAW double counting   =     28902.23255686   -28968.96803651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3563.31272625
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80553416 eV

  energy without entropy =     -639.80553416  energy(sigma->0) =     -639.80553416


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




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


    POTLOK:  cpu time      1.1498: real time      1.1592
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time    175.9581: real time    177.8312
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      5.7681: real time      5.8210
    MIXING:  cpu time      0.0507: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time    182.9369: real time    184.8729

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1636641E-02  (-0.1032123E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4793642 magnetization 

 Broyden mixing:
  rms(total) = 0.19285E-02    rms(broyden)= 0.19285E-02
  rms(prec ) = 0.34753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0103
  8.2823  2.7607  2.4764  2.2350  1.3728  1.3728  1.1105  0.9451  0.9451  0.9249
  0.9249  0.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531283.31527897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49127310
  PAW double counting   =     28905.97029207   -28972.69877395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.48497683
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80389752 eV

  energy without entropy =     -639.80389752  energy(sigma->0) =     -639.80389752


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




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


    POTLOK:  cpu time      1.1508: real time      1.1596
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time    176.1058: real time    178.0057
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.8034: real time      5.8553
    MIXING:  cpu time      0.0536: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time    183.1241: real time    185.0850

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.2832169E-03  (-0.6041177E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4795240 magnetization 

 Broyden mixing:
  rms(total) = 0.24815E-02    rms(broyden)= 0.24815E-02
  rms(prec ) = 0.36226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  8.0889  2.7439  2.4667  2.1854  1.4381  1.1935  1.1935  0.9265  0.9265  0.9377
  0.9377  0.5766  0.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531289.14474404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.48604164
  PAW double counting   =     28906.61458080   -28973.34023670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3545.65282307
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80361430 eV

  energy without entropy =     -639.80361430  energy(sigma->0) =     -639.80361430


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




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


    POTLOK:  cpu time      1.1507: real time      1.1598
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time    173.1574: real time    175.0329
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      5.7575: real time      5.8147
    MIXING:  cpu time      0.0544: real time      0.0547
    --------------------------------------------
      LOOP:  cpu time    180.1301: real time    182.0723

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) :-0.6615715E-04  (-0.1730088E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4794026 magnetization 

 Broyden mixing:
  rms(total) = 0.25975E-02    rms(broyden)= 0.25975E-02
  rms(prec ) = 0.36897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7894
  8.2267  2.7313  2.4351  2.2114  1.3734  1.3734  1.1583  0.9504  0.9504  0.9178
  0.9178  0.8299  0.4876  0.4876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531289.73311761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.48724539
  PAW double counting   =     28906.46305939   -28973.18933139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3545.06510330
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80368046 eV

  energy without entropy =     -639.80368046  energy(sigma->0) =     -639.80368046


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




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


    POTLOK:  cpu time      1.1498: real time      1.1598
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    170.2030: real time    172.0082
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      5.8031: real time      5.8525
    MIXING:  cpu time      0.0580: real time      0.0583
    --------------------------------------------
      LOOP:  cpu time    177.2249: real time    179.0898

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.1963862E-04  (-0.6031752E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4794423 magnetization 

 Broyden mixing:
  rms(total) = 0.24705E-02    rms(broyden)= 0.24705E-02
  rms(prec ) = 0.35973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7285
  8.2268  2.7309  2.4275  2.1916  1.3480  1.3480  1.2391  0.9504  0.9504  0.9124
  0.9124  0.7968  0.6712  0.6712  0.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531289.84589072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.48681408
  PAW double counting   =     28906.20971634   -28972.93585323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3544.95201436
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80366082 eV

  energy without entropy =     -639.80366082  energy(sigma->0) =     -639.80366082


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




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


    POTLOK:  cpu time      1.1534: real time      1.1623
    SETDIJ:  cpu time      0.0090: real time      0.0093
     EDDAV:  cpu time    173.1052: real time    174.9749
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.7613: real time      5.8164
    MIXING:  cpu time      0.0584: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time    180.0886: real time    182.0230

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.4730318E-06  (-0.4364653E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4793459 magnetization 

 Broyden mixing:
  rms(total) = 0.18801E-02    rms(broyden)= 0.18801E-02
  rms(prec ) = 0.31104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0596
 11.6190  3.3091  2.5543  2.3374  1.6579  1.6579  1.2324  1.2324  0.9232  0.9232
  1.0052  0.9421  0.9421  0.8236  0.8964  0.8964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531293.31413125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.48912824
  PAW double counting   =     28905.34741494   -28972.07402841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3541.48561188
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80366129 eV

  energy without entropy =     -639.80366129  energy(sigma->0) =     -639.80366129


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




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


    POTLOK:  cpu time      1.1521: real time      1.1607
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    186.2669: real time    188.2149
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.8060: real time      5.8585
    MIXING:  cpu time      0.0607: real time      0.0610
    --------------------------------------------
      LOOP:  cpu time    193.2966: real time    195.3061

 eigenvalue-minimisations  :  5152
 total energy-change (2. order) : 0.4875120E-03  (-0.3331050E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4791610 magnetization 

 Broyden mixing:
  rms(total) = 0.36854E-02    rms(broyden)= 0.36854E-02
  rms(prec ) = 0.42334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0548
 12.0606  3.3803  2.7074  2.3751  1.6769  1.6769  1.4183  1.4183  0.9703  0.9703
  0.9472  0.9472  0.9196  0.9277  0.9277  0.8040  0.8040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531304.95330384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49026060
  PAW double counting   =     28904.97736667   -28971.70193977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3529.84912452
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80317378 eV

  energy without entropy =     -639.80317378  energy(sigma->0) =     -639.80317378


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




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


    POTLOK:  cpu time      1.1529: real time      1.1617
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time    195.5904: real time    197.6420
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.7679: real time      5.8230
    MIXING:  cpu time      0.0640: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time    202.5855: real time    204.7013

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.1348778E-03  (-0.2513493E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4790813 magnetization 

 Broyden mixing:
  rms(total) = 0.29783E-02    rms(broyden)= 0.29783E-02
  rms(prec ) = 0.34840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1849
 13.8991  4.3449  2.7707  2.4093  2.2232  0.9004  0.9004  1.5670  1.5670  1.1226
  1.1226  1.1013  0.9306  0.9306  0.9018  0.9018  0.8677  0.8677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531311.66538200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49473406
  PAW double counting   =     28903.67902021   -28970.40435329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3523.14062495
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303890 eV

  energy without entropy =     -639.80303890  energy(sigma->0) =     -639.80303890


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




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


    POTLOK:  cpu time      1.1495: real time      1.1582
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    219.8318: real time    222.1856
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      5.8025: real time      5.8569
    MIXING:  cpu time      0.0655: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time    226.8593: real time    229.2768

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.1886269E-03  (-0.5053689E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4788298 magnetization 

 Broyden mixing:
  rms(total) = 0.39102E-02    rms(broyden)= 0.39102E-02
  rms(prec ) = 0.41969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1055
 13.9039  4.2811  2.8164  2.4705  2.1598  0.9380  0.9380  1.5503  1.5503  1.1256
  1.1256  1.1237  0.9414  0.9414  0.9029  0.9029  0.8528  0.8528  0.6274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531319.85182136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49914204
  PAW double counting   =     28904.42556591   -28971.15262976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3514.95667418
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80285028 eV

  energy without entropy =     -639.80285028  energy(sigma->0) =     -639.80285028


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




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


    POTLOK:  cpu time      1.1503: real time      1.1586
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time    170.8088: real time    172.6220
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      5.7637: real time      5.8141
    MIXING:  cpu time      0.0690: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    177.8023: real time    179.6747

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) :-0.1402321E-03  (-0.1133243E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789308 magnetization 

 Broyden mixing:
  rms(total) = 0.67807E-02    rms(broyden)= 0.67807E-02
  rms(prec ) = 0.69584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0033
 13.9149  4.2937  2.7733  2.4651  2.0706  0.9403  0.9403  1.7176  1.5247  1.0924
  1.0924  1.1447  0.9535  0.9535  0.9046  0.9046  0.8530  0.8530  0.3366  0.3366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531320.56803888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49911601
  PAW double counting   =     28904.31076761   -28971.03800334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3514.24039897
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80299051 eV

  energy without entropy =     -639.80299051  energy(sigma->0) =     -639.80299051


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




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


    POTLOK:  cpu time      1.1481: real time      1.1577
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    176.0766: real time    177.9566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      5.7959: real time      5.8597
    MIXING:  cpu time      0.0727: real time      0.0736
    --------------------------------------------
      LOOP:  cpu time    183.1036: real time    185.0579

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.8997664E-05  (-0.2295655E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789294 magnetization 

 Broyden mixing:
  rms(total) = 0.67165E-02    rms(broyden)= 0.67165E-02
  rms(prec ) = 0.68938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9567
 13.7145  4.3118  2.7367  2.4654  2.0411  1.0544  1.0544  1.6481  1.4572  0.7918
  0.7918  1.1903  0.8361  0.8361  0.9712  0.9712  0.9129  0.9129  0.8599  0.8599
  0.6721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531320.77141326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49919911
  PAW double counting   =     28904.43707569   -28971.16434122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3514.03706890
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80298151 eV

  energy without entropy =     -639.80298151  energy(sigma->0) =     -639.80298151


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




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


    POTLOK:  cpu time      1.1497: real time      1.1598
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time    130.9240: real time    132.3264
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      5.7638: real time      5.8203
    MIXING:  cpu time      0.0768: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    137.9255: real time    139.3956

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.4134417E-05  (-0.7403005E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789320 magnetization 

 Broyden mixing:
  rms(total) = 0.66627E-02    rms(broyden)= 0.66627E-02
  rms(prec ) = 0.68409E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8890
 13.6163  4.3233  2.6900  2.4922  1.8819  1.8819  1.1340  1.1340  1.4519  0.8352
  0.8352  1.2075  0.8238  0.8238  0.9785  0.9785  0.9143  0.9143  0.8310  0.8310
  0.7007  0.2800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531320.78241402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49918540
  PAW double counting   =     28904.42408612   -28971.15134700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3514.02605494
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80297738 eV

  energy without entropy =     -639.80297738  energy(sigma->0) =     -639.80297738


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




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


    POTLOK:  cpu time      1.1489: real time      1.1584
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time    163.8568: real time    165.5848
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      5.7964: real time      5.8503
    MIXING:  cpu time      0.0783: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time    170.8914: real time    172.6832

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1906453E-04  (-0.4079167E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4789340 magnetization 

 Broyden mixing:
  rms(total) = 0.61159E-02    rms(broyden)= 0.61159E-02
  rms(prec ) = 0.63041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0750
 15.5525  5.5574  2.7779  2.4697  2.1523  2.1523  1.3061  1.3061  0.9100  0.9100
  1.4218  1.4218  1.0533  1.0533  0.9734  0.9734  0.9741  0.9741  0.9296  0.9296
  0.7910  0.5679  0.5679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531320.97653884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49935335
  PAW double counting   =     28904.34204986   -28971.06943017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3513.83195958
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80295831 eV

  energy without entropy =     -639.80295831  energy(sigma->0) =     -639.80295831


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




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


    POTLOK:  cpu time      1.1514: real time      1.1600
    SETDIJ:  cpu time      0.0088: real time      0.0092
     EDDAV:  cpu time    172.0478: real time    173.8693
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      5.7647: real time      5.8208
    MIXING:  cpu time      0.0832: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time    179.0570: real time    180.9444

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) : 0.1739067E-03  (-0.3155161E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4791400 magnetization 

 Broyden mixing:
  rms(total) = 0.30991E-02    rms(broyden)= 0.30991E-02
  rms(prec ) = 0.33264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2381
 18.8982  7.1468  2.8386  2.2576  2.2576  2.0526  2.0526  1.4847  1.2621  1.2621
  1.0037  1.0037  0.8585  0.8585  1.1547  0.9627  0.9627  0.9142  0.9142  0.8742
  0.8742  0.6956  0.5624  0.5624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531329.37221779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.49970420
  PAW double counting   =     28904.92224420   -28971.65036639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3505.43571569
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80278440 eV

  energy without entropy =     -639.80278440  energy(sigma->0) =     -639.80278440


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




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


    POTLOK:  cpu time      1.1490: real time      1.1575
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    174.3360: real time    176.1739
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      5.8088: real time      5.8586
    MIXING:  cpu time      0.0884: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time    181.3925: real time    183.2892

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.3896311E-04  (-0.2070354E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4791996 magnetization 

 Broyden mixing:
  rms(total) = 0.36492E-02    rms(broyden)= 0.36492E-02
  rms(prec ) = 0.38168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1607
 18.9573  7.1551  2.8496  2.1681  2.1681  2.2235  2.0884  1.5035  1.2487  1.2487
  0.9912  0.9912  0.8941  0.8941  1.1491  0.9629  0.9629  0.9127  0.9127  0.8722
  0.8722  0.7120  0.5551  0.5551  0.1679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531332.58891380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50297717
  PAW double counting   =     28904.96271888   -28971.69127361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3502.22182115
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80274544 eV

  energy without entropy =     -639.80274544  energy(sigma->0) =     -639.80274544


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




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


    POTLOK:  cpu time      1.1458: real time      1.1553
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time    170.2132: real time    172.0431
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      5.7685: real time      5.8258
    MIXING:  cpu time      0.0915: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time    177.2299: real time    179.1271

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) :-0.8376122E-05  (-0.6206249E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4792108 magnetization 

 Broyden mixing:
  rms(total) = 0.36845E-02    rms(broyden)= 0.36845E-02
  rms(prec ) = 0.38499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0969
 18.9921  7.1911  2.8334  2.2867  2.2867  2.2779  1.8959  1.5224  1.0721  1.0721
  1.1585  1.1585  0.8978  0.8978  1.1342  0.9605  0.9605  0.9129  0.9129  0.8799
  0.8799  0.3982  0.6892  0.5654  0.5654  0.1182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531332.60802852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50293734
  PAW double counting   =     28904.98905261   -28971.71763569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3502.20264662
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80275382 eV

  energy without entropy =     -639.80275382  energy(sigma->0) =     -639.80275382


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




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


    POTLOK:  cpu time      1.1479: real time      1.1568
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time    138.4100: real time    139.9278
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time    139.5681: real time    141.0949

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.5758920E-06  (-0.1760222E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4792108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.48334231
  Ewald energy   TEWEN  =    519352.66972292
  -Hartree energ DENC   =   -531332.57194769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50277066
  PAW double counting   =     28905.03742733   -28971.76599941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3502.23857236
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80275439 eV

  energy without entropy =     -639.80275439  energy(sigma->0) =     -639.80275439


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




 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 -58.1642       2 -58.1642       3 -58.1840       4 -58.2610       5 -58.2546
       6 -58.2562       7 -58.2503       8 -58.2503       9 -58.2503      10 -58.2610
      11 -58.1840      12 -58.2503      13 -58.2562      14 -58.2302      15 -58.2000
      16 -58.2562      17 -58.2610      18 -58.2610      19 -58.2546      20 -58.2000
      21 -58.2546      22 -58.2562      23 -58.2000      24 -58.1840      25 -58.1642
      26 -58.2546      27 -58.2302      28 -58.2302      29 -58.2000      30 -58.2302
      31 -58.1642      32 -58.1840      33 -41.8741      34 -41.8601      35 -41.9220
      36 -41.9272      37 -41.8587      38 -41.8601      39 -41.9272      40 -41.9307
      41 -41.8740      42 -41.8990      43 -41.8587      44 -41.8587      45 -41.9220
      46 -41.8587      47 -41.9225      48 -41.8601      49 -41.8990      50 -41.9225
      51 -41.9307      52 -41.9225      53 -41.9307      54 -41.9307      55 -41.9272
      56 -41.8990      57 -41.8990      58 -41.8741      59 -41.9272      60 -41.9220
      61 -41.8601      62 -41.8740      63 -41.9220      64 -41.9225      65 -71.7923
      66 -71.7923      67 -71.7736      68 -71.7736      69 -71.7660      70 -71.8223
      71 -71.8223      72 -71.8412      73 -71.8456      74 -71.7660      75 -71.7736
      76 -71.7736      77 -71.7923      78 -71.7923      79 -71.8223      80 -71.8223
      81 -71.8456      82 -71.8456      83 -71.8517      84 -71.8517      85 -71.8469
      86 -71.8469      87 -71.8412      88 -71.8412      89 -71.7660      90 -71.8412
      91 -71.8469      92 -71.8469      93 -71.8517      94 -71.8517      95 -71.8456
      96 -71.7660
 
 
 
 E-fermi :  -6.1692     XC(G=0):  -4.2514     alpha+bet : -2.9160

 Fermi energy:        -6.1692041609

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.1580      2.00000
      2     -21.1498      2.00000
      3     -21.1316      2.00000
      4     -21.1145      2.00000
      5     -21.0977      2.00000
      6     -21.0824      2.00000
      7     -21.0685      2.00000
      8     -21.0548      2.00000
      9     -21.0406      2.00000
     10     -21.0277      2.00000
     11     -21.0180      2.00000
     12     -21.0049      2.00000
     13     -20.9982      2.00000
     14     -20.9933      2.00000
     15     -20.9897      2.00000
     16     -20.9894      2.00000
     17     -20.9797      2.00000
     18     -20.9674      2.00000
     19     -20.9546      2.00000
     20     -20.9464      2.00000
     21     -20.9464      2.00000
     22     -20.9427      2.00000
     23     -20.9318      2.00000
     24     -20.9233      2.00000
     25     -20.9161      2.00000
     26     -20.9052      2.00000
     27     -20.9011      2.00000
     28     -20.9000      2.00000
     29     -20.8722      2.00000
     30     -20.8722      2.00000
     31     -20.8374      2.00000
     32     -20.8374      2.00000
     33     -12.1675      2.00000
     34     -12.1657      2.00000
     35     -12.1560      2.00000
     36     -12.1466      2.00000
     37     -12.1350      2.00000
     38     -12.1232      2.00000
     39     -12.1140      2.00000
     40     -12.1139      2.00000
     41     -12.1117      2.00000
     42     -12.1076      2.00000
     43     -12.1034      2.00000
     44     -12.1024      2.00000
     45     -12.0964      2.00000
     46     -12.0943      2.00000
     47     -12.0899      2.00000
     48     -12.0844      2.00000
     49     -12.0831      2.00000
     50     -12.0800      2.00000
     51     -12.0736      2.00000
     52     -12.0731      2.00000
     53     -12.0691      2.00000
     54     -12.0685      2.00000
     55     -12.0553      2.00000
     56     -12.0552      2.00000
     57     -12.0465      2.00000
     58     -12.0465      2.00000
     59     -12.0296      2.00000
     60     -12.0296      2.00000
     61     -12.0197      2.00000
     62     -12.0197      2.00000
     63     -12.0087      2.00000
     64     -12.0087      2.00000
     65      -8.2268      2.00000
     66      -8.2241      2.00000
     67      -8.2141      2.00000
     68      -8.2109      2.00000
     69      -8.1933      2.00000
     70      -8.1768      2.00000
     71      -8.1607      2.00000
     72      -8.1459      2.00000
     73      -8.1297      2.00000
     74      -8.1261      2.00000
     75      -8.1260      2.00000
     76      -8.1117      2.00000
     77      -8.1059      2.00000
     78      -8.1028      2.00000
     79      -8.0920      2.00000
     80      -8.0725      2.00000
     81      -8.0706      2.00000
     82      -8.0690      2.00000
     83      -8.0554      2.00000
     84      -8.0468      2.00000
     85      -8.0463      2.00000
     86      -8.0368      2.00000
     87      -8.0170      2.00000
     88      -8.0056      2.00000
     89      -8.0021      2.00000
     90      -8.0020      2.00000
     91      -7.9895      2.00000
     92      -7.9721      2.00000
     93      -7.9594      2.00000
     94      -7.9553      2.00000
     95      -7.9132      2.00000
     96      -7.9115      2.00000
     97      -7.9074      2.00000
     98      -7.8852      2.00000
     99      -7.8698      2.00000
    100      -7.8506      2.00000
    101      -7.8187      2.00000
    102      -7.7902      2.00000
    103      -7.7859      2.00000
    104      -7.7497      2.00000
    105      -7.7098      2.00000
    106      -7.6959      2.00000
    107      -7.6687      2.00000
    108      -7.6398      2.00000
    109      -7.6299      2.00000
    110      -7.6094      2.00000
    111      -7.5967      2.00000
    112      -7.5952      2.00000
    113      -7.5728      2.00000
    114      -7.5699      2.00000
    115      -7.5251      2.00000
    116      -7.5250      2.00000
    117      -7.4828      2.00000
    118      -7.3610      2.00000
    119      -7.2334      2.00000
    120      -7.2212      2.00000
    121      -7.2062      2.00000
    122      -7.1746      2.00000
    123      -7.1407      2.00000
    124      -7.1037      2.00000
    125      -7.0946      2.00000
    126      -7.0283      2.00000
    127      -6.9754      2.00000
    128      -6.9468      2.00000
    129      -6.8579      2.00000
    130      -6.8521      2.00000
    131      -6.7673      2.00000
    132      -6.7377      2.00000
    133      -6.6796      2.00000
    134      -6.6359      2.00000
    135      -6.5980      2.00000
    136      -6.5503      2.00000
    137      -6.5260      2.00000
    138      -6.4785      2.00000
    139      -6.4661      2.00000
    140      -6.4353      2.00000
    141      -6.4282      2.00000
    142      -6.4124      2.00000
    143      -6.3876      2.00000
    144      -6.3876      2.00000
    145      -6.3858      2.00000
    146      -6.3835      2.00000
    147      -6.3798      2.00000
    148      -6.3781      2.00000
    149      -6.3756      2.00000
    150      -6.3740      2.00000
    151      -6.3703      2.00000
    152      -6.3676      2.00000
    153      -6.3563      2.00000
    154      -6.3553      2.00000
    155      -6.3298      2.00000
    156      -6.3297      2.00000
    157      -6.3136      2.00000
    158      -6.3135      2.00000
    159      -6.2916      2.00000
    160      -6.2916      2.00000
    161       0.6405      0.00000
    162       0.6526      0.00000
    163       0.6642      0.00000
    164       0.7008      0.00000
    165       0.7094      0.00000
    166       0.7349      0.00000
    167       0.7710      0.00000
    168       0.7913      0.00000
    169       0.8115      0.00000
    170       0.8563      0.00000
    171       0.8851      0.00000
    172       0.9022      0.00000
    173       0.9454      0.00000
    174       0.9473      0.00000
    175       0.9708      0.00000
    176       0.9807      0.00000
    177       1.0013      0.00000
    178       1.0040      0.00000
    179       1.0076      0.00000
    180       1.0533      0.00000
    181       1.0537      0.00000
    182       1.1384      0.00000
    183       1.2922      0.00000
    184       1.4399      0.00000
    185       1.4462      0.00000
    186       1.4579      0.00000
    187       1.4707      0.00000
    188       1.4899      0.00000
    189       1.5135      0.00000
    190       1.5670      0.00000
    191       1.6308      0.00000
    192       1.6477      0.00000
    193       1.7450      0.00000
    194       1.8056      0.00000
    195       1.8502      0.00000
    196       1.9525      0.00000
    197       1.9759      0.00000
    198       2.0373      0.00000
    199       2.0930      0.00000
    200       2.1350      0.00000
    201       2.1382      0.00000
    202       2.1763      0.00000
    203       2.2392      0.00000
    204       2.2756      0.00000
    205       2.3154      0.00000
    206       2.3950      0.00000
    207       2.4769      0.00000
    208       2.5176      0.00000
    209       2.5200      0.00000
    210       2.5254      0.00000
    211       2.5281      0.00000
    212       2.5413      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.1432      2.00000
      2     -21.1353      2.00000
      3     -21.1175      2.00000
      4     -21.1007      2.00000
      5     -21.0841      2.00000
      6     -21.0691      2.00000
      7     -21.0555      2.00000
      8     -21.0423      2.00000
      9     -21.0286      2.00000
     10     -21.0160      2.00000
     11     -21.0141      2.00000
     12     -21.0088      2.00000
     13     -21.0071      2.00000
     14     -20.9948      2.00000
     15     -20.9947      2.00000
     16     -20.9817      2.00000
     17     -20.9786      2.00000
     18     -20.9785      2.00000
     19     -20.9684      2.00000
     20     -20.9560      2.00000
     21     -20.9448      2.00000
     22     -20.9359      2.00000
     23     -20.9359      2.00000
     24     -20.9358      2.00000
     25     -20.9275      2.00000
     26     -20.9165      2.00000
     27     -20.9129      2.00000
     28     -20.9104      2.00000
     29     -20.8836      2.00000
     30     -20.8836      2.00000
     31     -20.8478      2.00000
     32     -20.8478      2.00000
     33     -12.1677      2.00000
     34     -12.1649      2.00000
     35     -12.1546      2.00000
     36     -12.1453      2.00000
     37     -12.1343      2.00000
     38     -12.1268      2.00000
     39     -12.1237      2.00000
     40     -12.1231      2.00000
     41     -12.1138      2.00000
     42     -12.1120      2.00000
     43     -12.1067      2.00000
     44     -12.1030      2.00000
     45     -12.1002      2.00000
     46     -12.0956      2.00000
     47     -12.0955      2.00000
     48     -12.0906      2.00000
     49     -12.0853      2.00000
     50     -12.0824      2.00000
     51     -12.0814      2.00000
     52     -12.0774      2.00000
     53     -12.0771      2.00000
     54     -12.0770      2.00000
     55     -12.0572      2.00000
     56     -12.0571      2.00000
     57     -12.0541      2.00000
     58     -12.0541      2.00000
     59     -12.0358      2.00000
     60     -12.0358      2.00000
     61     -12.0233      2.00000
     62     -12.0233      2.00000
     63     -12.0168      2.00000
     64     -12.0168      2.00000
     65      -8.2852      2.00000
     66      -8.2680      2.00000
     67      -8.2409      2.00000
     68      -8.2196      2.00000
     69      -8.2101      2.00000
     70      -8.2024      2.00000
     71      -8.1893      2.00000
     72      -8.1753      2.00000
     73      -8.1659      2.00000
     74      -8.1612      2.00000
     75      -8.1473      2.00000
     76      -8.1451      2.00000
     77      -8.1376      2.00000
     78      -8.1333      2.00000
     79      -8.1243      2.00000
     80      -8.1140      2.00000
     81      -8.1115      2.00000
     82      -8.1069      2.00000
     83      -8.1066      2.00000
     84      -8.0875      2.00000
     85      -8.0799      2.00000
     86      -8.0612      2.00000
     87      -8.0612      2.00000
     88      -8.0611      2.00000
     89      -8.0479      2.00000
     90      -8.0316      2.00000
     91      -8.0191      2.00000
     92      -7.9996      2.00000
     93      -7.9881      2.00000
     94      -7.9837      2.00000
     95      -7.9400      2.00000
     96      -7.9397      2.00000
     97      -7.8378      2.00000
     98      -7.7608      2.00000
     99      -7.6876      2.00000
    100      -7.6714      2.00000
    101      -7.6672      2.00000
    102      -7.6430      2.00000
    103      -7.6165      2.00000
    104      -7.5905      2.00000
    105      -7.5785      2.00000
    106      -7.5677      2.00000
    107      -7.5627      2.00000
    108      -7.5358      2.00000
    109      -7.5317      2.00000
    110      -7.5011      2.00000
    111      -7.4865      2.00000
    112      -7.4641      2.00000
    113      -7.4563      2.00000
    114      -7.4392      2.00000
    115      -7.4105      2.00000
    116      -7.3663      2.00000
    117      -7.3626      2.00000
    118      -7.3357      2.00000
    119      -7.2330      2.00000
    120      -7.2099      2.00000
    121      -7.1997      2.00000
    122      -7.1676      2.00000
    123      -7.1420      2.00000
    124      -7.1103      2.00000
    125      -7.0826      2.00000
    126      -7.0535      2.00000
    127      -6.9723      2.00000
    128      -6.9573      2.00000
    129      -6.8802      2.00000
    130      -6.8380      2.00000
    131      -6.7855      2.00000
    132      -6.7287      2.00000
    133      -6.6937      2.00000
    134      -6.6356      2.00000
    135      -6.6084      2.00000
    136      -6.5704      2.00000
    137      -6.5344      2.00000
    138      -6.5332      2.00000
    139      -6.5241      2.00000
    140      -6.5141      2.00000
    141      -6.5034      2.00000
    142      -6.4961      2.00000
    143      -6.4907      2.00000
    144      -6.4745      2.00000
    145      -6.4705      2.00000
    146      -6.4591      2.00000
    147      -6.4548      2.00000
    148      -6.4443      2.00000
    149      -6.4398      2.00000
    150      -6.4358      2.00000
    151      -6.4247      2.00000
    152      -6.4145      2.00000
    153      -6.4099      2.00000
    154      -6.4066      2.00000
    155      -6.3863      2.00000
    156      -6.3779      2.00000
    157      -6.3752      2.00000
    158      -6.3727      2.00000
    159      -6.3724      2.00000
    160      -6.3680      2.00000
    161       0.7004      0.00000
    162       0.7560      0.00000
    163       0.7946      0.00000
    164       0.8173      0.00000
    165       0.8360      0.00000
    166       0.8527      0.00000
    167       0.8856      0.00000
    168       0.9198      0.00000
    169       0.9271      0.00000
    170       0.9581      0.00000
    171       0.9973      0.00000
    172       1.0003      0.00000
    173       1.0316      0.00000
    174       1.0397      0.00000
    175       1.0431      0.00000
    176       1.0766      0.00000
    177       1.0827      0.00000
    178       1.1107      0.00000
    179       1.1149      0.00000
    180       1.1595      0.00000
    181       1.1634      0.00000
    182       1.1722      0.00000
    183       1.3204      0.00000
    184       1.3557      0.00000
    185       1.4080      0.00000
    186       1.4589      0.00000
    187       1.4793      0.00000
    188       1.4981      0.00000
    189       1.5342      0.00000
    190       1.5814      0.00000
    191       1.6439      0.00000
    192       1.6537      0.00000
    193       1.7494      0.00000
    194       1.8084      0.00000
    195       1.8589      0.00000
    196       1.9655      0.00000
    197       1.9729      0.00000
    198       2.0814      0.00000
    199       2.1057      0.00000
    200       2.1710      0.00000
    201       2.2180      0.00000
    202       2.2344      0.00000
    203       2.2953      0.00000
    204       2.3002      0.00000
    205       2.3283      0.00000
    206       2.3393      0.00000
    207       2.3538      0.00000
    208       2.3598      0.00000
    209       2.3792      0.00000
    210       2.3865      0.00000
    211       2.3940      0.00000
    212       2.4042      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.1041      2.00000
      2     -21.0969      2.00000
      3     -21.0801      2.00000
      4     -21.0643      2.00000
      5     -21.0549      2.00000
      6     -21.0487      2.00000
      7     -21.0485      2.00000
      8     -21.0342      2.00000
      9     -21.0332      2.00000
     10     -21.0213      2.00000
     11     -21.0189      2.00000
     12     -21.0094      2.00000
     13     -21.0043      2.00000
     14     -20.9970      2.00000
     15     -20.9909      2.00000
     16     -20.9855      2.00000
     17     -20.9790      2.00000
     18     -20.9785      2.00000
     19     -20.9686      2.00000
     20     -20.9685      2.00000
     21     -20.9582      2.00000
     22     -20.9496      2.00000
     23     -20.9495      2.00000
     24     -20.9473      2.00000
     25     -20.9428      2.00000
     26     -20.9364      2.00000
     27     -20.9133      2.00000
     28     -20.9133      2.00000
     29     -20.9087      2.00000
     30     -20.9087      2.00000
     31     -20.8749      2.00000
     32     -20.8749      2.00000
     33     -12.1632      2.00000
     34     -12.1591      2.00000
     35     -12.1481      2.00000
     36     -12.1477      2.00000
     37     -12.1438      2.00000
     38     -12.1382      2.00000
     39     -12.1319      2.00000
     40     -12.1285      2.00000
     41     -12.1224      2.00000
     42     -12.1192      2.00000
     43     -12.1137      2.00000
     44     -12.1097      2.00000
     45     -12.1074      2.00000
     46     -12.1018      2.00000
     47     -12.1014      2.00000
     48     -12.0971      2.00000
     49     -12.0941      2.00000
     50     -12.0914      2.00000
     51     -12.0911      2.00000
     52     -12.0889      2.00000
     53     -12.0803      2.00000
     54     -12.0801      2.00000
     55     -12.0697      2.00000
     56     -12.0697      2.00000
     57     -12.0576      2.00000
     58     -12.0576      2.00000
     59     -12.0490      2.00000
     60     -12.0490      2.00000
     61     -12.0294      2.00000
     62     -12.0294      2.00000
     63     -12.0283      2.00000
     64     -12.0283      2.00000
     65      -8.2940      2.00000
     66      -8.2755      2.00000
     67      -8.2462      2.00000
     68      -8.2382      2.00000
     69      -8.2218      2.00000
     70      -8.2185      2.00000
     71      -8.2082      2.00000
     72      -8.2045      2.00000
     73      -8.1941      2.00000
     74      -8.1878      2.00000
     75      -8.1799      2.00000
     76      -8.1736      2.00000
     77      -8.1659      2.00000
     78      -8.1614      2.00000
     79      -8.1582      2.00000
     80      -8.1517      2.00000
     81      -8.1421      2.00000
     82      -8.1405      2.00000
     83      -8.1283      2.00000
     84      -8.1278      2.00000
     85      -8.1122      2.00000
     86      -8.1113      2.00000
     87      -8.1107      2.00000
     88      -8.0979      2.00000
     89      -8.0857      2.00000
     90      -8.0681      2.00000
     91      -8.0666      2.00000
     92      -8.0666      2.00000
     93      -8.0547      2.00000
     94      -8.0525      2.00000
     95      -8.0077      2.00000
     96      -8.0077      2.00000
     97      -7.7338      2.00000
     98      -7.6667      2.00000
     99      -7.6054      2.00000
    100      -7.5791      2.00000
    101      -7.5467      2.00000
    102      -7.4855      2.00000
    103      -7.4675      2.00000
    104      -7.3832      2.00000
    105      -7.3796      2.00000
    106      -7.2960      2.00000
    107      -7.2871      2.00000
    108      -7.2814      2.00000
    109      -7.2646      2.00000
    110      -7.2551      2.00000
    111      -7.2306      2.00000
    112      -7.2072      2.00000
    113      -7.1883      2.00000
    114      -7.1781      2.00000
    115      -7.1548      2.00000
    116      -7.1455      2.00000
    117      -7.1268      2.00000
    118      -7.0970      2.00000
    119      -7.0794      2.00000
    120      -7.0657      2.00000
    121      -7.0398      2.00000
    122      -7.0274      2.00000
    123      -7.0133      2.00000
    124      -6.9870      2.00000
    125      -6.9660      2.00000
    126      -6.9469      2.00000
    127      -6.9283      2.00000
    128      -6.9235      2.00000
    129      -6.9158      2.00000
    130      -6.8860      2.00000
    131      -6.8655      2.00000
    132      -6.8380      2.00000
    133      -6.8325      2.00000
    134      -6.8178      2.00000
    135      -6.8061      2.00000
    136      -6.7837      2.00000
    137      -6.7766      2.00000
    138      -6.7542      2.00000
    139      -6.7453      2.00000
    140      -6.7320      2.00000
    141      -6.7240      2.00000
    142      -6.7068      2.00000
    143      -6.6883      2.00000
    144      -6.6727      2.00000
    145      -6.6647      2.00000
    146      -6.6583      2.00000
    147      -6.6538      2.00000
    148      -6.6377      2.00000
    149      -6.6103      2.00000
    150      -6.6096      2.00000
    151      -6.5787      2.00000
    152      -6.5542      2.00000
    153      -6.5027      2.00000
    154      -6.4843      2.00000
    155      -6.4351      2.00000
    156      -6.4225      2.00000
    157      -6.3901      2.00000
    158      -6.3806      2.00000
    159      -6.3782      2.00000
    160      -6.3712      2.00000
    161       0.8282      0.00000
    162       0.8801      0.00000
    163       0.9545      0.00000
    164       0.9762      0.00000
    165       1.0229      0.00000
    166       1.0374      0.00000
    167       1.0885      0.00000
    168       1.1385      0.00000
    169       1.1580      0.00000
    170       1.2063      0.00000
    171       1.2248      0.00000
    172       1.2372      0.00000
    173       1.2552      0.00000
    174       1.2557      0.00000
    175       1.2823      0.00000
    176       1.3038      0.00000
    177       1.3119      0.00000
    178       1.3401      0.00000
    179       1.3818      0.00000
    180       1.3830      0.00000
    181       1.4186      0.00000
    182       1.4356      0.00000
    183       1.4752      0.00000
    184       1.5091      0.00000
    185       1.5112      0.00000
    186       1.5395      0.00000
    187       1.5798      0.00000
    188       1.6246      0.00000
    189       1.6288      0.00000
    190       1.6729      0.00000
    191       1.7029      0.00000
    192       1.7082      0.00000
    193       1.7380      0.00000
    194       1.7538      0.00000
    195       1.7834      0.00000
    196       1.7991      0.00000
    197       1.8453      0.00000
    198       1.8689      0.00000
    199       1.8844      0.00000
    200       1.9111      0.00000
    201       1.9149      0.00000
    202       1.9410      0.00000
    203       1.9706      0.00000
    204       1.9825      0.00000
    205       1.9834      0.00000
    206       1.9951      0.00000
    207       2.0216      0.00000
    208       2.0468      0.00000
    209       2.0633      0.00000
    210       2.0707      0.00000
    211       2.1035      0.00000
    212       2.1051      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.1165      2.00000
      2     -21.1096      2.00000
      3     -21.0930      2.00000
      4     -21.0775      2.00000
      5     -21.0620      2.00000
      6     -21.0479      2.00000
      7     -21.0353      2.00000
      8     -21.0237      2.00000
      9     -21.0118      2.00000
     10     -21.0005      2.00000
     11     -20.9942      2.00000
     12     -20.9850      2.00000
     13     -20.9806      2.00000
     14     -20.9772      2.00000
     15     -20.9656      2.00000
     16     -20.9651      2.00000
     17     -20.9650      2.00000
     18     -20.9556      2.00000
     19     -20.9451      2.00000
     20     -20.9353      2.00000
     21     -20.9257      2.00000
     22     -20.9248      2.00000
     23     -20.9248      2.00000
     24     -20.9182      2.00000
     25     -20.9149      2.00000
     26     -20.9081      2.00000
     27     -20.8957      2.00000
     28     -20.8957      2.00000
     29     -20.8695      2.00000
     30     -20.8695      2.00000
     31     -20.8385      2.00000
     32     -20.8385      2.00000
     33     -12.4105      2.00000
     34     -12.4099      2.00000
     35     -12.4021      2.00000
     36     -12.3947      2.00000
     37     -12.3909      2.00000
     38     -12.3907      2.00000
     39     -12.3846      2.00000
     40     -12.3835      2.00000
     41     -12.3773      2.00000
     42     -12.3739      2.00000
     43     -12.3686      2.00000
     44     -12.3628      2.00000
     45     -12.3598      2.00000
     46     -12.3534      2.00000
     47     -12.3503      2.00000
     48     -12.3470      2.00000
     49     -12.3408      2.00000
     50     -12.3373      2.00000
     51     -12.3366      2.00000
     52     -12.3320      2.00000
     53     -12.3319      2.00000
     54     -12.3303      2.00000
     55     -12.3184      2.00000
     56     -12.3184      2.00000
     57     -12.3091      2.00000
     58     -12.3091      2.00000
     59     -12.2984      2.00000
     60     -12.2984      2.00000
     61     -12.2767      2.00000
     62     -12.2767      2.00000
     63     -12.2718      2.00000
     64     -12.2718      2.00000
     65      -7.7749      2.00000
     66      -7.7747      2.00000
     67      -7.7695      2.00000
     68      -7.7687      2.00000
     69      -7.7602      2.00000
     70      -7.7568      2.00000
     71      -7.7564      2.00000
     72      -7.7554      2.00000
     73      -7.7432      2.00000
     74      -7.7374      2.00000
     75      -7.7369      2.00000
     76      -7.7295      2.00000
     77      -7.7244      2.00000
     78      -7.7154      2.00000
     79      -7.7071      2.00000
     80      -7.7057      2.00000
     81      -7.7026      2.00000
     82      -7.6850      2.00000
     83      -7.6845      2.00000
     84      -7.6828      2.00000
     85      -7.6631      2.00000
     86      -7.6575      2.00000
     87      -7.6548      2.00000
     88      -7.6404      2.00000
     89      -7.6287      2.00000
     90      -7.6244      2.00000
     91      -7.6177      2.00000
     92      -7.6099      2.00000
     93      -7.6071      2.00000
     94      -7.5958      2.00000
     95      -7.5904      2.00000
     96      -7.5868      2.00000
     97      -7.5757      2.00000
     98      -7.5698      2.00000
     99      -7.5662      2.00000
    100      -7.5647      2.00000
    101      -7.5540      2.00000
    102      -7.5457      2.00000
    103      -7.5341      2.00000
    104      -7.5195      2.00000
    105      -7.5192      2.00000
    106      -7.5004      2.00000
    107      -7.4935      2.00000
    108      -7.4842      2.00000
    109      -7.4659      2.00000
    110      -7.4554      2.00000
    111      -7.4532      2.00000
    112      -7.4289      2.00000
    113      -7.4267      2.00000
    114      -7.3886      2.00000
    115      -7.3835      2.00000
    116      -7.3835      2.00000
    117      -7.3039      2.00000
    118      -7.2084      2.00000
    119      -7.1210      2.00000
    120      -7.1070      2.00000
    121      -7.1066      2.00000
    122      -7.0771      2.00000
    123      -7.0461      2.00000
    124      -7.0070      2.00000
    125      -7.0024      2.00000
    126      -6.9527      2.00000
    127      -6.8996      2.00000
    128      -6.8872      2.00000
    129      -6.8177      2.00000
    130      -6.8015      2.00000
    131      -6.7492      2.00000
    132      -6.7114      2.00000
    133      -6.6851      2.00000
    134      -6.6324      2.00000
    135      -6.6279      2.00000
    136      -6.5800      2.00000
    137      -6.5670      2.00000
    138      -6.5442      2.00000
    139      -6.5129      2.00000
    140      -6.5098      2.00000
    141      -6.4987      2.00000
    142      -6.4974      2.00000
    143      -6.4894      2.00000
    144      -6.4842      2.00000
    145      -6.4788      2.00000
    146      -6.4786      2.00000
    147      -6.4779      2.00000
    148      -6.4752      2.00000
    149      -6.4731      2.00000
    150      -6.4686      2.00000
    151      -6.4670      2.00000
    152      -6.4606      2.00000
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    154      -6.4544      2.00000
    155      -6.4304      2.00000
    156      -6.4304      2.00000
    157      -6.4106      2.00000
    158      -6.4106      2.00000
    159      -6.3858      2.00000
    160      -6.3858      2.00000
    161       0.5085      0.00000
    162       0.5141      0.00000
    163       0.5317      0.00000
    164       0.5526      0.00000
    165       0.5677      0.00000
    166       0.6015      0.00000
    167       0.6087      0.00000
    168       0.6373      0.00000
    169       0.6696      0.00000
    170       0.6778      0.00000
    171       0.7227      0.00000
    172       0.7463      0.00000
    173       0.7687      0.00000
    174       0.8109      0.00000
    175       0.8323      0.00000
    176       0.8389      0.00000
    177       0.8411      0.00000
    178       0.8418      0.00000
    179       0.8669      0.00000
    180       0.8688      0.00000
    181       0.9076      0.00000
    182       0.9077      0.00000
    183       0.9553      0.00000
    184       1.0847      0.00000
    185       1.2084      0.00000
    186       1.2091      0.00000
    187       1.2274      0.00000
    188       1.2331      0.00000
    189       1.2412      0.00000
    190       1.2638      0.00000
    191       1.2849      0.00000
    192       1.3000      0.00000
    193       1.3080      0.00000
    194       1.3793      0.00000
    195       1.3800      0.00000
    196       1.4733      0.00000
    197       1.5375      0.00000
    198       1.5761      0.00000
    199       1.6800      0.00000
    200       1.6933      0.00000
    201       1.7781      0.00000
    202       1.8408      0.00000
    203       1.8699      0.00000
    204       1.9354      0.00000
    205       1.9632      0.00000
    206       1.9656      0.00000
    207       1.9760      0.00000
    208       1.9768      0.00000
    209       1.9891      0.00000
    210       2.0042      0.00000
    211       2.0174      0.00000
    212       2.0357      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.1039      2.00000
      2     -21.0972      2.00000
      3     -21.0810      2.00000
      4     -21.0660      2.00000
      5     -21.0508      2.00000
      6     -21.0369      2.00000
      7     -21.0245      2.00000
      8     -21.0134      2.00000
      9     -21.0020      2.00000
     10     -20.9942      2.00000
     11     -20.9910      2.00000
     12     -20.9903      2.00000
     13     -20.9854      2.00000
     14     -20.9781      2.00000
     15     -20.9772      2.00000
     16     -20.9674      2.00000
     17     -20.9561      2.00000
     18     -20.9560      2.00000
     19     -20.9560      2.00000
     20     -20.9456      2.00000
     21     -20.9356      2.00000
     22     -20.9279      2.00000
     23     -20.9236      2.00000
     24     -20.9165      2.00000
     25     -20.9164      2.00000
     26     -20.9153      2.00000
     27     -20.9059      2.00000
     28     -20.9059      2.00000
     29     -20.8787      2.00000
     30     -20.8787      2.00000
     31     -20.8467      2.00000
     32     -20.8466      2.00000
     33     -12.4159      2.00000
     34     -12.4128      2.00000
     35     -12.4030      2.00000
     36     -12.4014      2.00000
     37     -12.3977      2.00000
     38     -12.3951      2.00000
     39     -12.3873      2.00000
     40     -12.3859      2.00000
     41     -12.3795      2.00000
     42     -12.3762      2.00000
     43     -12.3718      2.00000
     44     -12.3658      2.00000
     45     -12.3645      2.00000
     46     -12.3568      2.00000
     47     -12.3567      2.00000
     48     -12.3514      2.00000
     49     -12.3474      2.00000
     50     -12.3448      2.00000
     51     -12.3419      2.00000
     52     -12.3416      2.00000
     53     -12.3352      2.00000
     54     -12.3346      2.00000
     55     -12.3244      2.00000
     56     -12.3243      2.00000
     57     -12.3128      2.00000
     58     -12.3126      2.00000
     59     -12.3041      2.00000
     60     -12.3038      2.00000
     61     -12.2825      2.00000
     62     -12.2822      2.00000
     63     -12.2801      2.00000
     64     -12.2798      2.00000
     65      -7.8552      2.00000
     66      -7.8393      2.00000
     67      -7.8137      2.00000
     68      -7.7932      2.00000
     69      -7.7790      2.00000
     70      -7.7786      2.00000
     71      -7.7724      2.00000
     72      -7.7640      2.00000
     73      -7.7616      2.00000
     74      -7.7600      2.00000
     75      -7.7588      2.00000
     76      -7.7579      2.00000
     77      -7.7538      2.00000
     78      -7.7395      2.00000
     79      -7.7358      2.00000
     80      -7.7343      2.00000
     81      -7.7287      2.00000
     82      -7.7110      2.00000
     83      -7.7069      2.00000
     84      -7.7053      2.00000
     85      -7.6989      2.00000
     86      -7.6801      2.00000
     87      -7.6663      2.00000
     88      -7.6623      2.00000
     89      -7.6607      2.00000
     90      -7.6413      2.00000
     91      -7.6240      2.00000
     92      -7.6091      2.00000
     93      -7.6024      2.00000
     94      -7.5909      2.00000
     95      -7.5717      2.00000
     96      -7.5574      2.00000
     97      -7.5416      2.00000
     98      -7.5125      2.00000
     99      -7.4778      2.00000
    100      -7.4656      2.00000
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    103      -7.4410      2.00000
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    106      -7.4006      2.00000
    107      -7.3905      2.00000
    108      -7.3806      2.00000
    109      -7.3724      2.00000
    110      -7.3587      2.00000
    111      -7.3447      2.00000
    112      -7.3177      2.00000
    113      -7.2911      2.00000
    114      -7.2910      2.00000
    115      -7.2625      2.00000
    116      -7.2192      2.00000
    117      -7.2159      2.00000
    118      -7.1933      2.00000
    119      -7.1300      2.00000
    120      -7.1008      2.00000
    121      -7.0910      2.00000
    122      -7.0716      2.00000
    123      -7.0476      2.00000
    124      -7.0210      2.00000
    125      -6.9877      2.00000
    126      -6.9745      2.00000
    127      -6.9085      2.00000
    128      -6.8870      2.00000
    129      -6.8354      2.00000
    130      -6.7920      2.00000
    131      -6.7627      2.00000
    132      -6.7061      2.00000
    133      -6.6945      2.00000
    134      -6.6336      2.00000
    135      -6.6334      2.00000
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    138      -6.5820      2.00000
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    140      -6.5650      2.00000
    141      -6.5550      2.00000
    142      -6.5498      2.00000
    143      -6.5429      2.00000
    144      -6.5379      2.00000
    145      -6.5299      2.00000
    146      -6.5225      2.00000
    147      -6.5194      2.00000
    148      -6.5091      2.00000
    149      -6.5083      2.00000
    150      -6.5061      2.00000
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    152      -6.4936      2.00000
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    160      -6.4396      2.00000
    161       0.5529      0.00000
    162       0.5857      0.00000
    163       0.5895      0.00000
    164       0.6074      0.00000
    165       0.6415      0.00000
    166       0.6426      0.00000
    167       0.6730      0.00000
    168       0.6992      0.00000
    169       0.7054      0.00000
    170       0.7412      0.00000
    171       0.7696      0.00000
    172       0.7802      0.00000
    173       0.8160      0.00000
    174       0.8212      0.00000
    175       0.8325      0.00000
    176       0.8485      0.00000
    177       0.8571      0.00000
    178       0.8650      0.00000
    179       0.8784      0.00000
    180       0.8970      0.00000
    181       0.9395      0.00000
    182       0.9554      0.00000
    183       0.9606      0.00000
    184       1.0407      0.00000
    185       1.0781      0.00000
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    187       1.1641      0.00000
    188       1.2069      0.00000
    189       1.2217      0.00000
    190       1.2784      0.00000
    191       1.3287      0.00000
    192       1.3430      0.00000
    193       1.3628      0.00000
    194       1.3874      0.00000
    195       1.4318      0.00000
    196       1.4809      0.00000
    197       1.5046      0.00000
    198       1.5958      0.00000
    199       1.6132      0.00000
    200       1.6933      0.00000
    201       1.7313      0.00000
    202       1.7881      0.00000
    203       1.7937      0.00000
    204       1.8020      0.00000
    205       1.8195      0.00000
    206       1.8233      0.00000
    207       1.8371      0.00000
    208       1.8552      0.00000
    209       1.8738      0.00000
    210       1.8783      0.00000
    211       1.8847      0.00000
    212       1.9002      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.0706      2.00000
      2     -21.0647      2.00000
      3     -21.0496      2.00000
      4     -21.0356      2.00000
      5     -21.0288      2.00000
      6     -21.0239      2.00000
      7     -21.0214      2.00000
      8     -21.0103      2.00000
      9     -21.0083      2.00000
     10     -20.9980      2.00000
     11     -20.9966      2.00000
     12     -20.9867      2.00000
     13     -20.9852      2.00000
     14     -20.9768      2.00000
     15     -20.9733      2.00000
     16     -20.9659      2.00000
     17     -20.9624      2.00000
     18     -20.9619      2.00000
     19     -20.9567      2.00000
     20     -20.9539      2.00000
     21     -20.9467      2.00000
     22     -20.9359      2.00000
     23     -20.9323      2.00000
     24     -20.9323      2.00000
     25     -20.9317      2.00000
     26     -20.9306      2.00000
     27     -20.9028      2.00000
     28     -20.9028      2.00000
     29     -20.8948      2.00000
     30     -20.8947      2.00000
     31     -20.8681      2.00000
     32     -20.8680      2.00000
     33     -12.4214      2.00000
     34     -12.4164      2.00000
     35     -12.4162      2.00000
     36     -12.4110      2.00000
     37     -12.4039      2.00000
     38     -12.3980      2.00000
     39     -12.3940      2.00000
     40     -12.3874      2.00000
     41     -12.3849      2.00000
     42     -12.3779      2.00000
     43     -12.3774      2.00000
     44     -12.3714      2.00000
     45     -12.3697      2.00000
     46     -12.3661      2.00000
     47     -12.3615      2.00000
     48     -12.3600      2.00000
     49     -12.3589      2.00000
     50     -12.3572      2.00000
     51     -12.3571      2.00000
     52     -12.3544      2.00000
     53     -12.3392      2.00000
     54     -12.3391      2.00000
     55     -12.3352      2.00000
     56     -12.3351      2.00000
     57     -12.3171      2.00000
     58     -12.3168      2.00000
     59     -12.3135      2.00000
     60     -12.3132      2.00000
     61     -12.2927      2.00000
     62     -12.2925      2.00000
     63     -12.2922      2.00000
     64     -12.2921      2.00000
     65      -7.8688      2.00000
     66      -7.8511      2.00000
     67      -7.8255      2.00000
     68      -7.8224      2.00000
     69      -7.8060      2.00000
     70      -7.7975      2.00000
     71      -7.7870      2.00000
     72      -7.7760      2.00000
     73      -7.7751      2.00000
     74      -7.7744      2.00000
     75      -7.7707      2.00000
     76      -7.7584      2.00000
     77      -7.7561      2.00000
     78      -7.7524      2.00000
     79      -7.7468      2.00000
     80      -7.7424      2.00000
     81      -7.7340      2.00000
     82      -7.7319      2.00000
     83      -7.7247      2.00000
     84      -7.7197      2.00000
     85      -7.7034      2.00000
     86      -7.7019      2.00000
     87      -7.7006      2.00000
     88      -7.6902      2.00000
     89      -7.6777      2.00000
     90      -7.6675      2.00000
     91      -7.6671      2.00000
     92      -7.6627      2.00000
     93      -7.6536      2.00000
     94      -7.6476      2.00000
     95      -7.6139      2.00000
     96      -7.6094      2.00000
     97      -7.5684      2.00000
     98      -7.4983      2.00000
     99      -7.4669      2.00000
    100      -7.4173      2.00000
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    107      -7.1653      2.00000
    108      -7.1543      2.00000
    109      -7.1432      2.00000
    110      -7.1324      2.00000
    111      -7.1119      2.00000
    112      -7.0953      2.00000
    113      -7.0819      2.00000
    114      -7.0629      2.00000
    115      -7.0480      2.00000
    116      -7.0437      2.00000
    117      -7.0264      2.00000
    118      -7.0015      2.00000
    119      -6.9881      2.00000
    120      -6.9748      2.00000
    121      -6.9535      2.00000
    122      -6.9467      2.00000
    123      -6.9328      2.00000
    124      -6.9166      2.00000
    125      -6.9012      2.00000
    126      -6.8856      2.00000
    127      -6.8644      2.00000
    128      -6.8612      2.00000
    129      -6.8553      2.00000
    130      -6.8384      2.00000
    131      -6.8199      2.00000
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    135      -6.7728      2.00000
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    139      -6.7235      2.00000
    140      -6.7204      2.00000
    141      -6.7103      2.00000
    142      -6.6951      2.00000
    143      -6.6835      2.00000
    144      -6.6690      2.00000
    145      -6.6659      2.00000
    146      -6.6533      2.00000
    147      -6.6524      2.00000
    148      -6.6500      2.00000
    149      -6.6099      2.00000
    150      -6.6086      2.00000
    151      -6.6004      2.00000
    152      -6.5901      2.00000
    153      -6.5471      2.00000
    154      -6.5429      2.00000
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    157      -6.4666      2.00000
    158      -6.4638      2.00000
    159      -6.4627      2.00000
    160      -6.4580      2.00000
    161       0.6620      0.00000
    162       0.6916      0.00000
    163       0.7339      0.00000
    164       0.7754      0.00000
    165       0.7902      0.00000
    166       0.7998      0.00000
    167       0.8142      0.00000
    168       0.8232      0.00000
    169       0.8236      0.00000
    170       0.8319      0.00000
    171       0.8448      0.00000
    172       0.8576      0.00000
    173       0.8686      0.00000
    174       0.8818      0.00000
    175       0.8824      0.00000
    176       0.9040      0.00000
    177       0.9315      0.00000
    178       0.9493      0.00000
    179       0.9611      0.00000
    180       0.9964      0.00000
    181       1.0233      0.00000
    182       1.0263      0.00000
    183       1.0328      0.00000
    184       1.1000      0.00000
    185       1.1239      0.00000
    186       1.1456      0.00000
    187       1.1595      0.00000
    188       1.1750      0.00000
    189       1.1852      0.00000
    190       1.2364      0.00000
    191       1.2450      0.00000
    192       1.2938      0.00000
    193       1.3085      0.00000
    194       1.3545      0.00000
    195       1.3660      0.00000
    196       1.4059      0.00000
    197       1.4156      0.00000
    198       1.4279      0.00000
    199       1.4382      0.00000
    200       1.4555      0.00000
    201       1.4738      0.00000
    202       1.4825      0.00000
    203       1.4948      0.00000
    204       1.5039      0.00000
    205       1.5205      0.00000
    206       1.5286      0.00000
    207       1.5493      0.00000
    208       1.5841      0.00000
    209       1.5865      0.00000
    210       1.6220      0.00000
    211       1.6574      0.00000
    212       1.6715      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.0234      2.00000
      2     -21.0201      2.00000
      3     -21.0087      2.00000
      4     -20.9989      2.00000
      5     -20.9886      2.00000
      6     -20.9791      2.00000
      7     -20.9698      2.00000
      8     -20.9622      2.00000
      9     -20.9593      2.00000
     10     -20.9546      2.00000
     11     -20.9545      2.00000
     12     -20.9532      2.00000
     13     -20.9490      2.00000
     14     -20.9482      2.00000
     15     -20.9454      2.00000
     16     -20.9453      2.00000
     17     -20.9437      2.00000
     18     -20.9399      2.00000
     19     -20.9395      2.00000
     20     -20.9395      2.00000
     21     -20.9230      2.00000
     22     -20.9230      2.00000
     23     -20.9136      2.00000
     24     -20.9136      2.00000
     25     -20.8948      2.00000
     26     -20.8948      2.00000
     27     -20.8830      2.00000
     28     -20.8830      2.00000
     29     -20.8768      2.00000
     30     -20.8768      2.00000
     31     -20.8532      2.00000
     32     -20.8532      2.00000
     33     -12.7538      2.00000
     34     -12.7537      2.00000
     35     -12.7519      2.00000
     36     -12.7516      2.00000
     37     -12.7465      2.00000
     38     -12.7452      2.00000
     39     -12.7397      2.00000
     40     -12.7392      2.00000
     41     -12.7302      2.00000
     42     -12.7300      2.00000
     43     -12.7202      2.00000
     44     -12.7201      2.00000
     45     -12.7096      2.00000
     46     -12.7095      2.00000
     47     -12.7002      2.00000
     48     -12.6999      2.00000
     49     -12.6950      2.00000
     50     -12.6948      2.00000
     51     -12.6859      2.00000
     52     -12.6859      2.00000
     53     -12.6785      2.00000
     54     -12.6781      2.00000
     55     -12.6779      2.00000
     56     -12.6775      2.00000
     57     -12.6564      2.00000
     58     -12.6564      2.00000
     59     -12.6564      2.00000
     60     -12.6564      2.00000
     61     -12.6262      2.00000
     62     -12.6262      2.00000
     63     -12.6261      2.00000
     64     -12.6261      2.00000
     65      -7.3577      2.00000
     66      -7.3544      2.00000
     67      -7.3406      2.00000
     68      -7.3291      2.00000
     69      -7.3118      2.00000
     70      -7.2929      2.00000
     71      -7.2857      2.00000
     72      -7.2609      2.00000
     73      -7.2593      2.00000
     74      -7.2364      2.00000
     75      -7.2252      2.00000
     76      -7.2125      2.00000
     77      -7.1935      2.00000
     78      -7.1902      2.00000
     79      -7.1828      2.00000
     80      -7.1750      2.00000
     81      -7.1707      2.00000
     82      -7.1663      2.00000
     83      -7.1549      2.00000
     84      -7.1379      2.00000
     85      -7.1378      2.00000
     86      -7.1204      2.00000
     87      -7.0921      2.00000
     88      -7.0920      2.00000
     89      -7.0872      2.00000
     90      -7.0725      2.00000
     91      -7.0719      2.00000
     92      -7.0554      2.00000
     93      -7.0502      2.00000
     94      -7.0496      2.00000
     95      -7.0258      2.00000
     96      -7.0214      2.00000
     97      -7.0213      2.00000
     98      -7.0029      2.00000
     99      -7.0011      2.00000
    100      -6.9997      2.00000
    101      -6.9944      2.00000
    102      -6.9783      2.00000
    103      -6.9713      2.00000
    104      -6.9709      2.00000
    105      -6.9662      2.00000
    106      -6.9522      2.00000
    107      -6.9463      2.00000
    108      -6.9437      2.00000
    109      -6.9427      2.00000
    110      -6.9359      2.00000
    111      -6.9199      2.00000
    112      -6.9011      2.00000
    113      -6.8989      2.00000
    114      -6.8946      2.00000
    115      -6.8736      2.00000
    116      -6.8725      2.00000
    117      -6.8641      2.00000
    118      -6.8566      2.00000
    119      -6.8556      2.00000
    120      -6.8474      2.00000
    121      -6.8371      2.00000
    122      -6.8347      2.00000
    123      -6.8336      2.00000
    124      -6.8305      2.00000
    125      -6.8121      2.00000
    126      -6.8095      2.00000
    127      -6.8077      2.00000
    128      -6.8038      2.00000
    129      -6.7902      2.00000
    130      -6.7851      2.00000
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    132      -6.7731      2.00000
    133      -6.7698      2.00000
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    137      -6.7520      2.00000
    138      -6.7473      2.00000
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    140      -6.7415      2.00000
    141      -6.7406      2.00000
    142      -6.7382      2.00000
    143      -6.7318      2.00000
    144      -6.7263      2.00000
    145      -6.7182      2.00000
    146      -6.7054      2.00000
    147      -6.7049      2.00000
    148      -6.7027      2.00000
    149      -6.6946      2.00000
    150      -6.6944      2.00000
    151      -6.6932      2.00000
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    155      -6.6616      2.00000
    156      -6.6438      2.00000
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    158      -6.6262      2.00000
    159      -6.5857      2.00000
    160      -6.5857      2.00000
    161       0.4623      0.00000
    162       0.4637      0.00000
    163       0.4726      0.00000
    164       0.4763      0.00000
    165       0.4926      0.00000
    166       0.4985      0.00000
    167       0.5197      0.00000
    168       0.5251      0.00000
    169       0.5384      0.00000
    170       0.5557      0.00000
    171       0.5690      0.00000
    172       0.5876      0.00000
    173       0.6214      0.00000
    174       0.6244      0.00000
    175       0.6668      0.00000
    176       0.6946      0.00000
    177       0.6958      0.00000
    178       0.6990      0.00000
    179       0.7137      0.00000
    180       0.7272      0.00000
    181       0.7416      0.00000
    182       0.7633      0.00000
    183       0.7714      0.00000
    184       0.7836      0.00000
    185       0.7866      0.00000
    186       0.8000      0.00000
    187       0.8146      0.00000
    188       0.8403      0.00000
    189       0.8496      0.00000
    190       0.8498      0.00000
    191       0.8555      0.00000
    192       0.8938      0.00000
    193       0.9036      0.00000
    194       0.9122      0.00000
    195       0.9681      0.00000
    196       0.9773      0.00000
    197       1.0101      0.00000
    198       1.0336      0.00000
    199       1.0442      0.00000
    200       1.0933      0.00000
    201       1.1041      0.00000
    202       1.1073      0.00000
    203       1.1084      0.00000
    204       1.1099      0.00000
    205       1.1212      0.00000
    206       1.1268      0.00000
    207       1.1382      0.00000
    208       1.1579      0.00000
    209       1.1755      0.00000
    210       1.1990      0.00000
    211       1.2188      0.00000
    212       1.2268      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.0170      2.00000
      2     -21.0139      2.00000
      3     -21.0030      2.00000
      4     -20.9938      2.00000
      5     -20.9840      2.00000
      6     -20.9750      2.00000
      7     -20.9661      2.00000
      8     -20.9620      2.00000
      9     -20.9617      2.00000
     10     -20.9584      2.00000
     11     -20.9561      2.00000
     12     -20.9552      2.00000
     13     -20.9527      2.00000
     14     -20.9512      2.00000
     15     -20.9488      2.00000
     16     -20.9472      2.00000
     17     -20.9450      2.00000
     18     -20.9395      2.00000
     19     -20.9352      2.00000
     20     -20.9352      2.00000
     21     -20.9266      2.00000
     22     -20.9266      2.00000
     23     -20.9101      2.00000
     24     -20.9101      2.00000
     25     -20.8989      2.00000
     26     -20.8989      2.00000
     27     -20.8803      2.00000
     28     -20.8803      2.00000
     29     -20.8803      2.00000
     30     -20.8802      2.00000
     31     -20.8562      2.00000
     32     -20.8561      2.00000
     33     -12.7643      2.00000
     34     -12.7627      2.00000
     35     -12.7603      2.00000
     36     -12.7587      2.00000
     37     -12.7494      2.00000
     38     -12.7481      2.00000
     39     -12.7412      2.00000
     40     -12.7404      2.00000
     41     -12.7328      2.00000
     42     -12.7325      2.00000
     43     -12.7242      2.00000
     44     -12.7241      2.00000
     45     -12.7148      2.00000
     46     -12.7147      2.00000
     47     -12.7059      2.00000
     48     -12.7056      2.00000
     49     -12.7018      2.00000
     50     -12.7014      2.00000
     51     -12.6946      2.00000
     52     -12.6942      2.00000
     53     -12.6838      2.00000
     54     -12.6836      2.00000
     55     -12.6831      2.00000
     56     -12.6830      2.00000
     57     -12.6617      2.00000
     58     -12.6615      2.00000
     59     -12.6614      2.00000
     60     -12.6612      2.00000
     61     -12.6339      2.00000
     62     -12.6337      2.00000
     63     -12.6336      2.00000
     64     -12.6334      2.00000
     65      -7.3261      2.00000
     66      -7.3132      2.00000
     67      -7.3053      2.00000
     68      -7.3003      2.00000
     69      -7.2777      2.00000
     70      -7.2754      2.00000
     71      -7.2595      2.00000
     72      -7.2489      2.00000
     73      -7.2484      2.00000
     74      -7.2447      2.00000
     75      -7.2338      2.00000
     76      -7.2222      2.00000
     77      -7.2210      2.00000
     78      -7.2075      2.00000
     79      -7.1961      2.00000
     80      -7.1937      2.00000
     81      -7.1793      2.00000
     82      -7.1696      2.00000
     83      -7.1607      2.00000
     84      -7.1431      2.00000
     85      -7.1427      2.00000
     86      -7.1233      2.00000
     87      -7.1156      2.00000
     88      -7.0989      2.00000
     89      -7.0883      2.00000
     90      -7.0765      2.00000
     91      -7.0620      2.00000
     92      -7.0612      2.00000
     93      -7.0497      2.00000
     94      -7.0392      2.00000
     95      -7.0308      2.00000
     96      -7.0134      2.00000
     97      -7.0089      2.00000
     98      -7.0011      2.00000
     99      -6.9884      2.00000
    100      -6.9860      2.00000
    101      -6.9858      2.00000
    102      -6.9765      2.00000
    103      -6.9711      2.00000
    104      -6.9617      2.00000
    105      -6.9525      2.00000
    106      -6.9438      2.00000
    107      -6.9346      2.00000
    108      -6.9252      2.00000
    109      -6.9224      2.00000
    110      -6.9089      2.00000
    111      -6.9085      2.00000
    112      -6.8995      2.00000
    113      -6.8872      2.00000
    114      -6.8824      2.00000
    115      -6.8755      2.00000
    116      -6.8546      2.00000
    117      -6.8530      2.00000
    118      -6.8491      2.00000
    119      -6.8441      2.00000
    120      -6.8348      2.00000
    121      -6.8215      2.00000
    122      -6.8201      2.00000
    123      -6.8171      2.00000
    124      -6.8025      2.00000
    125      -6.7972      2.00000
    126      -6.7914      2.00000
    127      -6.7904      2.00000
    128      -6.7890      2.00000
    129      -6.7863      2.00000
    130      -6.7782      2.00000
    131      -6.7697      2.00000
    132      -6.7676      2.00000
    133      -6.7666      2.00000
    134      -6.7559      2.00000
    135      -6.7543      2.00000
    136      -6.7463      2.00000
    137      -6.7396      2.00000
    138      -6.7338      2.00000
    139      -6.7291      2.00000
    140      -6.7267      2.00000
    141      -6.7235      2.00000
    142      -6.7218      2.00000
    143      -6.7118      2.00000
    144      -6.7070      2.00000
    145      -6.7048      2.00000
    146      -6.6977      2.00000
    147      -6.6909      2.00000
    148      -6.6826      2.00000
    149      -6.6737      2.00000
    150      -6.6691      2.00000
    151      -6.6671      2.00000
    152      -6.6630      2.00000
    153      -6.6595      2.00000
    154      -6.6507      2.00000
    155      -6.6449      2.00000
    156      -6.6396      2.00000
    157      -6.6236      2.00000
    158      -6.6199      2.00000
    159      -6.5965      2.00000
    160      -6.5921      2.00000
    161       0.3479      0.00000
    162       0.3537      0.00000
    163       0.3777      0.00000
    164       0.3871      0.00000
    165       0.4136      0.00000
    166       0.4390      0.00000
    167       0.4478      0.00000
    168       0.4849      0.00000
    169       0.4870      0.00000
    170       0.5274      0.00000
    171       0.5358      0.00000
    172       0.5464      0.00000
    173       0.5738      0.00000
    174       0.5751      0.00000
    175       0.5803      0.00000
    176       0.5904      0.00000
    177       0.6133      0.00000
    178       0.6136      0.00000
    179       0.6199      0.00000
    180       0.6485      0.00000
    181       0.6546      0.00000
    182       0.7027      0.00000
    183       0.7060      0.00000
    184       0.7484      0.00000
    185       0.7826      0.00000
    186       0.7844      0.00000
    187       0.7956      0.00000
    188       0.8006      0.00000
    189       0.8205      0.00000
    190       0.8379      0.00000
    191       0.8501      0.00000
    192       0.8755      0.00000
    193       0.8877      0.00000
    194       0.9390      0.00000
    195       0.9451      0.00000
    196       0.9700      0.00000
    197       0.9865      0.00000
    198       0.9917      0.00000
    199       1.0007      0.00000
    200       1.0031      0.00000
    201       1.0219      0.00000
    202       1.0401      0.00000
    203       1.0503      0.00000
    204       1.0532      0.00000
    205       1.0597      0.00000
    206       1.0615      0.00000
    207       1.0832      0.00000
    208       1.1013      0.00000
    209       1.1048      0.00000
    210       1.1148      0.00000
    211       1.1283      0.00000
    212       1.1383      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.0003      2.00000
      2     -20.9980      2.00000
      3     -20.9883      2.00000
      4     -20.9806      2.00000
      5     -20.9795      2.00000
      6     -20.9783      2.00000
      7     -20.9723      2.00000
      8     -20.9702      2.00000
      9     -20.9650      2.00000
     10     -20.9649      2.00000
     11     -20.9588      2.00000
     12     -20.9577      2.00000
     13     -20.9542      2.00000
     14     -20.9496      2.00000
     15     -20.9490      2.00000
     16     -20.9473      2.00000
     17     -20.9459      2.00000
     18     -20.9421      2.00000
     19     -20.9359      2.00000
     20     -20.9359      2.00000
     21     -20.9239      2.00000
     22     -20.9239      2.00000
     23     -20.9099      2.00000
     24     -20.9099      2.00000
     25     -20.9008      2.00000
     26     -20.9008      2.00000
     27     -20.8894      2.00000
     28     -20.8894      2.00000
     29     -20.8729      2.00000
     30     -20.8728      2.00000
     31     -20.8638      2.00000
     32     -20.8636      2.00000
     33     -12.7768      2.00000
     34     -12.7761      2.00000
     35     -12.7708      2.00000
     36     -12.7702      2.00000
     37     -12.7569      2.00000
     38     -12.7564      2.00000
     39     -12.7455      2.00000
     40     -12.7451      2.00000
     41     -12.7355      2.00000
     42     -12.7353      2.00000
     43     -12.7282      2.00000
     44     -12.7282      2.00000
     45     -12.7222      2.00000
     46     -12.7222      2.00000
     47     -12.7150      2.00000
     48     -12.7148      2.00000
     49     -12.7133      2.00000
     50     -12.7130      2.00000
     51     -12.7115      2.00000
     52     -12.7109      2.00000
     53     -12.6923      2.00000
     54     -12.6921      2.00000
     55     -12.6919      2.00000
     56     -12.6918      2.00000
     57     -12.6693      2.00000
     58     -12.6691      2.00000
     59     -12.6689      2.00000
     60     -12.6687      2.00000
     61     -12.6465      2.00000
     62     -12.6462      2.00000
     63     -12.6458      2.00000
     64     -12.6456      2.00000
     65      -7.2588      2.00000
     66      -7.2552      2.00000
     67      -7.2504      2.00000
     68      -7.2456      2.00000
     69      -7.2451      2.00000
     70      -7.2441      2.00000
     71      -7.2358      2.00000
     72      -7.2353      2.00000
     73      -7.2237      2.00000
     74      -7.2218      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.2058      2.00000
     78      -7.2010      2.00000
     79      -7.1932      2.00000
     80      -7.1930      2.00000
     81      -7.1828      2.00000
     82      -7.1785      2.00000
     83      -7.1731      2.00000
     84      -7.1631      2.00000
     85      -7.1603      2.00000
     86      -7.1522      2.00000
     87      -7.1460      2.00000
     88      -7.1352      2.00000
     89      -7.1293      2.00000
     90      -7.1271      2.00000
     91      -7.1136      2.00000
     92      -7.0988      2.00000
     93      -7.0805      2.00000
     94      -7.0696      2.00000
     95      -7.0660      2.00000
     96      -7.0596      2.00000
     97      -7.0538      2.00000
     98      -7.0278      2.00000
     99      -7.0264      2.00000
    100      -7.0008      2.00000
    101      -6.9905      2.00000
    102      -6.9824      2.00000
    103      -6.9532      2.00000
    104      -6.9528      2.00000
    105      -6.9210      2.00000
    106      -6.9128      2.00000
    107      -6.8958      2.00000
    108      -6.8720      2.00000
    109      -6.8716      2.00000
    110      -6.8468      2.00000
    111      -6.8381      2.00000
    112      -6.8348      2.00000
    113      -6.8254      2.00000
    114      -6.8179      2.00000
    115      -6.8063      2.00000
    116      -6.8030      2.00000
    117      -6.8006      2.00000
    118      -6.7905      2.00000
    119      -6.7892      2.00000
    120      -6.7850      2.00000
    121      -6.7820      2.00000
    122      -6.7720      2.00000
    123      -6.7685      2.00000
    124      -6.7676      2.00000
    125      -6.7647      2.00000
    126      -6.7615      2.00000
    127      -6.7564      2.00000
    128      -6.7554      2.00000
    129      -6.7494      2.00000
    130      -6.7477      2.00000
    131      -6.7400      2.00000
    132      -6.7385      2.00000
    133      -6.7349      2.00000
    134      -6.7324      2.00000
    135      -6.7264      2.00000
    136      -6.7248      2.00000
    137      -6.7217      2.00000
    138      -6.7189      2.00000
    139      -6.7176      2.00000
    140      -6.7118      2.00000
    141      -6.7052      2.00000
    142      -6.7046      2.00000
    143      -6.6981      2.00000
    144      -6.6917      2.00000
    145      -6.6898      2.00000
    146      -6.6835      2.00000
    147      -6.6834      2.00000
    148      -6.6762      2.00000
    149      -6.6737      2.00000
    150      -6.6733      2.00000
    151      -6.6651      2.00000
    152      -6.6587      2.00000
    153      -6.6539      2.00000
    154      -6.6477      2.00000
    155      -6.6379      2.00000
    156      -6.6342      2.00000
    157      -6.6333      2.00000
    158      -6.6262      2.00000
    159      -6.6015      2.00000
    160      -6.5999      2.00000
    161       0.1978      0.00000
    162       0.2192      0.00000
    163       0.2376      0.00000
    164       0.2648      0.00000
    165       0.2919      0.00000
    166       0.3268      0.00000
    167       0.3455      0.00000
    168       0.3906      0.00000
    169       0.4053      0.00000
    170       0.4307      0.00000
    171       0.4639      0.00000
    172       0.4651      0.00000
    173       0.4720      0.00000
    174       0.4934      0.00000
    175       0.5134      0.00000
    176       0.5296      0.00000
    177       0.5362      0.00000
    178       0.5459      0.00000
    179       0.5569      0.00000
    180       0.5799      0.00000
    181       0.5875      0.00000
    182       0.5915      0.00000
    183       0.6257      0.00000
    184       0.6262      0.00000
    185       0.6273      0.00000
    186       0.6686      0.00000
    187       0.6795      0.00000
    188       0.6977      0.00000
    189       0.7024      0.00000
    190       0.7430      0.00000
    191       0.7793      0.00000
    192       0.7851      0.00000
    193       0.7895      0.00000
    194       0.8007      0.00000
    195       0.8184      0.00000
    196       0.8224      0.00000
    197       0.8333      0.00000
    198       0.8465      0.00000
    199       0.8575      0.00000
    200       0.8629      0.00000
    201       0.8804      0.00000
    202       0.9002      0.00000
    203       0.9016      0.00000
    204       0.9288      0.00000
    205       0.9550      0.00000
    206       0.9648      0.00000
    207       1.0115      0.00000
    208       1.0139      0.00000
    209       1.0661      0.00000
    210       1.0710      0.00000
    211       1.1272      0.00000
    212       1.1367      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
 10.223  13.595  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.595  18.078  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.334   0.000   0.000   8.479  -0.000  -0.000
 -0.005  -0.006   0.000  -4.365   0.000  -0.000   8.524  -0.000
 -0.000  -0.000   0.000   0.000  -4.334  -0.000  -0.000   8.478
  0.000   0.000   8.479  -0.000  -0.000 -18.720   0.000   0.000
  0.019   0.025  -0.000   8.524  -0.000   0.000 -18.785   0.000
 -0.000  -0.000  -0.000  -0.000   8.478   0.000   0.000 -18.720
 total augmentation occupancy for first ion, spin component:           1
  8.571  -3.830  -0.001  -1.188  -0.000  -0.000  -0.224   0.000
 -3.830   1.836   0.001   0.764   0.000  -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
 -0.000   0.000   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      5.7955: real time      5.8532
    FORLOC:  cpu time      0.5237: real time      0.5270
    FORNL :  cpu time     35.1935: real time     35.5418
    STRESS:  cpu time    173.8760: real time    175.8191
    FORCOR:  cpu time      1.4558: real time      1.4662
    FORHAR:  cpu time      0.7946: real time      0.7998
    MIXING:  cpu time      0.0901: real time      0.0907
    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      0.8351: real time      0.8404

  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-87061.90940 88829.99972529606.92377************     0.00000    -0.00000
  E(xc)   -1253.95072 -1253.22234 -1206.25115    -0.09034    -0.00000    -0.00000
  Local  176762.26399************************************    -0.00000     0.00000
  n-local  -446.02271  -446.15125  -617.42981     0.05120     0.59177    -0.50730
  augment    19.12059    19.18870    17.08340    -0.01003    -0.00000     0.00001
  Kinetic  5602.41363  5601.40309  4624.16165    -0.17702    -3.21795     2.80135
  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       0.13022     0.21251     0.05395     0.02926     0.00000     0.00000
  in kB       0.08854     0.14450     0.03668     0.01989     0.00000     0.00000
  external pressure =        0.09 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   -.206E-01 -.216E-01 -.680E+01   -.419E-01 -.353E-01 -.608E-02
   -.141E+04 -.119E+04 -.135E+03   0.141E+04 0.119E+04 0.141E+03   0.206E-01 0.216E-01 -.680E+01   0.419E-01 0.353E-01 -.608E-02
   -.122E+04 -.103E+04 -.133E+03   0.122E+04 0.103E+04 0.140E+03   -.848E-03 -.496E-03 -.685E+01   0.277E-01 0.234E-01 -.159E-01
   0.469E+03 0.396E+03 -.133E+03   -.469E+03 -.396E+03 0.140E+03   0.199E-03 0.131E-03 -.686E+01   -.295E-02 -.259E-02 0.609E-02
   -.657E+03 -.555E+03 -.133E+03   0.657E+03 0.555E+03 0.140E+03   -.133E-02 -.100E-02 -.687E+01   0.280E-01 0.238E-01 0.117E-01
   0.282E+03 0.238E+03 -.133E+03   -.282E+03 -.238E+03 0.140E+03   -.387E-03 -.310E-03 -.686E+01   0.907E-02 0.759E-02 0.207E-02
   0.939E+02 0.793E+02 -.133E+03   -.939E+02 -.793E+02 0.140E+03   -.226E-03 -.178E-03 -.686E+01   0.515E-02 0.433E-02 0.311E-03
   0.939E+02 0.793E+02 -.133E+03   -.939E+02 -.793E+02 0.140E+03   -.226E-03 -.178E-03 -.686E+01   0.515E-02 0.433E-02 0.311E-03
   -.939E+02 -.793E+02 -.133E+03   0.939E+02 0.793E+02 0.140E+03   0.226E-03 0.178E-03 -.686E+01   -.515E-02 -.433E-02 0.311E-03
   0.469E+03 0.396E+03 -.133E+03   -.469E+03 -.396E+03 0.140E+03   0.199E-03 0.131E-03 -.686E+01   -.295E-02 -.259E-02 0.609E-02
   -.122E+04 -.103E+04 -.133E+03   0.122E+04 0.103E+04 0.140E+03   -.848E-03 -.496E-03 -.685E+01   0.277E-01 0.234E-01 -.159E-01
   -.939E+02 -.793E+02 -.133E+03   0.939E+02 0.793E+02 0.140E+03   0.226E-03 0.178E-03 -.686E+01   -.515E-02 -.433E-02 0.311E-03
   -.282E+03 -.238E+03 -.133E+03   0.282E+03 0.238E+03 0.140E+03   0.387E-03 0.310E-03 -.686E+01   -.907E-02 -.759E-02 0.207E-02
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 -----------------------------------------------------------------------------------------------
   0.496E-05 0.622E-05 -.779E+03   0.159E-11 0.136E-11 0.307E-11   0.694E-17 0.694E-17 0.779E+03   -.270E-05 -.228E-05 0.849E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.002513     -0.001414     -0.018595
     84.45239      2.37830      2.18482         0.002513      0.001414     -0.018595
     82.44307      0.00000      0.06171        -0.001496     -0.001232      0.008160
     46.27540      0.00000      0.06171        -0.000106     -0.000087     -0.004454
     70.38718      0.00000      0.06171         0.000587      0.000525     -0.008020
     50.29403      0.00000      0.06171         0.000150      0.000146     -0.001288
     52.30335      2.37830      2.18482         0.000094      0.000089      0.000384
     54.31266      0.00000      0.06171         0.000094      0.000089      0.000384
     56.32198      2.37830      2.18482        -0.000094     -0.000089      0.000384
     44.26609      2.37830      2.18482        -0.000106     -0.000087     -0.004454
     80.43376      2.37830      2.18482        -0.001496     -0.001232      0.008160
     58.33129      0.00000      0.06171        -0.000094     -0.000089      0.000384
     60.34061      2.37830      2.18482        -0.000150     -0.000146     -0.001288
     74.40581      0.00000      0.06171         0.000836      0.000794     -0.006271
     76.41513      2.37830      2.18482         0.000501      0.000507      0.003200
     62.34992      0.00000      0.06171        -0.000150     -0.000146     -0.001288
     64.35924      2.37830      2.18482         0.000106      0.000087     -0.004454
     66.36855      0.00000      0.06171         0.000106      0.000087     -0.004454
     68.37787      2.37830      2.18482         0.000587      0.000525     -0.008020
     78.42444      0.00000      0.06171         0.000501      0.000507      0.003200
     42.25677      0.00000      0.06171        -0.000587     -0.000525     -0.008020
     48.28472      2.37830      2.18482         0.000150      0.000146     -0.001288
     34.21951      0.00000      0.06171        -0.000501     -0.000507      0.003200
     28.19157      2.37830      2.18482         0.001496      0.001232      0.008160
     24.17294      2.37830      2.18482        -0.002513     -0.001414     -0.018595
     40.24746      2.37830      2.18482        -0.000587     -0.000525     -0.008020
     38.23814      0.00000      0.06171        -0.000836     -0.000794     -0.006271
     72.39650      2.37830      2.18482         0.000836      0.000794     -0.006271
     32.21020      2.37830      2.18482        -0.000501     -0.000507      0.003200
     36.22883      2.37830      2.18482        -0.000836     -0.000794     -0.006271
     86.46170      0.00000      0.06171         0.002513      0.001414     -0.018595
     30.20088      0.00000      0.06171         0.001496      0.001232      0.008160
     32.21020      2.37830      3.27724        -0.001308     -0.001186      0.002283
     30.20088      0.00000      1.15413        -0.000428     -0.000392      0.001141
     58.33129      0.00000      1.15413        -0.000176     -0.000163      0.001036
     60.34061      2.37830      3.27724        -0.000311     -0.000281      0.000643
     24.17294      2.37830      3.27724        -0.000445     -0.000993      0.017635
     28.19157      2.37830      3.27724        -0.000428     -0.000392      0.001141
     62.34992      0.00000      1.15413        -0.000311     -0.000281      0.000643
     64.35924      2.37830      3.27724         0.000130      0.000109      0.000054
     76.41513      2.37830      3.27724         0.001308      0.001186      0.002283
     74.40581      0.00000      1.15413         0.001631      0.001454      0.000981
     26.18225      0.00000      1.15413        -0.000445     -0.000993      0.017635
     86.46170      0.00000      1.15413         0.000445      0.000993      0.017635
     56.32198      2.37830      3.27724        -0.000176     -0.000163      0.001036
     84.45239      2.37830      3.27724         0.000445      0.000993      0.017635
     40.24746      2.37830      3.27724        -0.001040     -0.000903     -0.000234
     82.44307      0.00000      1.15413         0.000428      0.000392      0.001141
     38.23814      0.00000      1.15413        -0.001631     -0.001454      0.000981
     42.25677      0.00000      1.15413        -0.001040     -0.000903     -0.000234
     44.26609      2.37830      3.27724        -0.000130     -0.000109      0.000054
     70.38718      0.00000      1.15413         0.001040      0.000903     -0.000234
     66.36855      0.00000      1.15413         0.000130      0.000109      0.000054
     46.27540      0.00000      1.15413        -0.000130     -0.000109      0.000054
     48.28472      2.37830      3.27724         0.000311      0.000281      0.000643
     36.22883      2.37830      3.27724        -0.001631     -0.001454      0.000981
     72.39650      2.37830      3.27724         0.001631      0.001454      0.000981
     34.21951      0.00000      1.15413        -0.001308     -0.001186      0.002283
     50.29403      0.00000      1.15413         0.000311      0.000281      0.000643
     52.30335      2.37830      3.27724         0.000176      0.000163      0.001036
     80.43376      2.37830      3.27724         0.000428      0.000392      0.001141
     78.42444      0.00000      1.15413         0.001308      0.001186      0.002283
     54.31266      0.00000      1.15413         0.000176      0.000163      0.001036
     68.37787      2.37830      3.27724         0.001040      0.000903     -0.000234
     78.42444      0.00000      3.14801        -0.002577     -0.002230     -0.006105
     76.41513      2.37830      1.02490        -0.002577     -0.002230     -0.006105
     80.43376      2.37830      1.02490        -0.003669     -0.003169     -0.007876
     82.44307      0.00000      3.14801        -0.003669     -0.003169     -0.007876
     84.45239      2.37830      1.02490         0.004318      0.004437      0.001651
     74.40581      0.00000      3.14801        -0.002787     -0.002440      0.004185
     72.39650      2.37830      1.02490        -0.002787     -0.002440      0.004185
     56.32198      2.37830      1.02490         0.000324      0.000262     -0.001364
     68.37787      2.37830      1.02490        -0.001643     -0.001508      0.007773
     26.18225      0.00000      3.14801        -0.004318     -0.004437      0.001651
     28.19157      2.37830      1.02490         0.003669      0.003169     -0.007876
     30.20088      0.00000      3.14801         0.003669      0.003169     -0.007876
     32.21020      2.37830      1.02490         0.002577      0.002230     -0.006105
     34.21951      0.00000      3.14801         0.002577      0.002230     -0.006105
     36.22883      2.37830      1.02490         0.002787      0.002440      0.004185
     38.23814      0.00000      3.14801         0.002787      0.002440      0.004185
     40.24746      2.37830      1.02490         0.001643      0.001508      0.007773
     42.25677      0.00000      3.14801         0.001643      0.001508      0.007773
     44.26609      2.37830      1.02490         0.000147      0.000143      0.004366
     46.27540      0.00000      3.14801         0.000147      0.000143      0.004366
     48.28472      2.37830      1.02490        -0.000558     -0.000484      0.000715
     50.29403      0.00000      3.14801        -0.000558     -0.000484      0.000715
     52.30335      2.37830      1.02490        -0.000324     -0.000262     -0.001364
     54.31266      0.00000      3.14801        -0.000324     -0.000262     -0.001364
     86.46170      0.00000      3.14801         0.004318      0.004437      0.001651
     58.33129      0.00000      3.14801         0.000324      0.000262     -0.001364
     60.34061      2.37830      1.02490         0.000558      0.000484      0.000715
     62.34992      0.00000      3.14801         0.000558      0.000484      0.000715
     64.35924      2.37830      1.02490        -0.000147     -0.000143      0.004366
     66.36855      0.00000      3.14801        -0.000147     -0.000143      0.004366
     70.38718      0.00000      3.14801        -0.001643     -0.001508      0.007773
     24.17294      2.37830      1.02490        -0.004318     -0.004437      0.001651
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.006330


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.22042698 eV

  energy  without entropy=     -646.22042698  energy(sigma->0) =     -646.22042698
 


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


    POTLOK:  cpu time      1.1419: real time      1.1506


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


 writing wavefunctions
     LOOP+:  cpu time   5277.2282: real time   5333.0219
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):     5364.534
                            User time (sec):     5257.786
                          System time (sec):      106.748
                         Elapsed time (sec):     5421.506
  
                   Maximum memory used (kb):     1242996.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       553303
                          Major page faults:          110
                 Voluntary context switches:         1402
