 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  19:03:44
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.600-  43 1.09  70 1.16
   2  0.750  0.250  0.631-  46 1.09  69 1.16
   3  0.500  0.000  0.569-  48 1.09  94 1.16
   4  0.000  0.500  0.446-  54 1.09  76 1.16
   5  0.500  0.500  0.477-  52 1.09  88 1.16
   6  0.500  0.000  0.446-  59 1.09  78 1.16
   7  0.750  0.250  0.507-  60 1.09  87 1.16
   8  0.500  0.500  0.415-  63 1.09  80 1.16
   9  0.750  0.750  0.477-  45 1.09  72 1.16
  10  0.250  0.250  0.477-  51 1.09  83 1.16
  11  0.250  0.750  0.631-  61 1.09  67 1.16
  12  0.000  0.000  0.477-  35 1.09  82 1.16
  13  0.250  0.250  0.538-  36 1.09  91 1.16
  14  0.000  0.000  0.538-  42 1.09  90 1.16
  15  0.250  0.250  0.600-  41 1.09  66 1.16
  16  0.000  0.500  0.507-  39 1.09  84 1.16
  17  0.250  0.750  0.569-  40 1.09  93 1.16
  18  0.500  0.000  0.507-  53 1.09  86 1.16
  19  0.750  0.250  0.569-  64 1.09  73 1.16
  20  0.000  0.500  0.569-  62 1.09  92 1.16
  21  0.000  0.000  0.415-  50 1.09  74 1.16
  22  0.250  0.750  0.507-  55 1.09  85 1.16
  23  0.500  0.000  0.631-  58 1.09  68 1.16
  24  0.250  0.250  0.415-  38 1.09  75 1.16
  25  0.750  0.750  0.600-  37 1.09  96 1.16
  26  0.750  0.750  0.415-  47 1.09  81 1.16
  27  0.500  0.500  0.600-  49 1.09  89 1.16
  28  0.750  0.750  0.538-  57 1.09  71 1.16
  29  0.250  0.750  0.446-  33 1.09  77 1.16
  30  0.750  0.250  0.446-  56 1.09  79 1.16
  31  0.500  0.500  0.538-  44 1.09  95 1.16
  32  0.000  0.500  0.631-  34 1.09  65 1.16
  33  0.250  0.750  0.462-  29 1.09
  34  0.000  0.500  0.647-  32 1.09
  35  0.000  0.000  0.493-  12 1.09
  36  0.250  0.250  0.554-  13 1.09
  37  0.750  0.750  0.616-  25 1.09
  38  0.250  0.250  0.431-  24 1.09
  39  0.000  0.500  0.523-  16 1.09
  40  0.250  0.750  0.585-  17 1.09
  41  0.250  0.250  0.616-  15 1.09
  42  0.000  0.000  0.554-  14 1.09
  43  0.000  0.000  0.616-   1 1.09
  44  0.500  0.500  0.554-  31 1.09
  45  0.750  0.750  0.493-   9 1.09
  46  0.750  0.250  0.647-   2 1.09
  47  0.750  0.750  0.431-  26 1.09
  48  0.500  0.000  0.585-   3 1.09
  49  0.500  0.500  0.616-  27 1.09
  50  0.000  0.000  0.431-  21 1.09
  51  0.250  0.250  0.493-  10 1.09
  52  0.500  0.500  0.493-   5 1.09
  53  0.500  0.000  0.523-  18 1.09
  54  0.000  0.500  0.462-   4 1.09
  55  0.250  0.750  0.523-  22 1.09
  56  0.750  0.250  0.462-  30 1.09
  57  0.750  0.750  0.554-  28 1.09
  58  0.500  0.000  0.647-  23 1.09
  59  0.500  0.000  0.462-   6 1.09
  60  0.750  0.250  0.523-   7 1.09
  61  0.250  0.750  0.647-  11 1.09
  62  0.000  0.500  0.585-  20 1.09
  63  0.500  0.500  0.431-   8 1.09
  64  0.750  0.250  0.585-  19 1.09
  65  0.000  0.500  0.614-  32 1.16
  66  0.250  0.250  0.583-  15 1.16
  67  0.250  0.750  0.614-  11 1.16
  68  0.500  0.000  0.614-  23 1.16
  69  0.750  0.250  0.614-   2 1.16
  70  0.000  0.000  0.583-   1 1.16
  71  0.750  0.750  0.521-  28 1.16
  72  0.750  0.750  0.460-   9 1.16
  73  0.750  0.250  0.552-  19 1.16
  74  0.000  0.000  0.398-  21 1.16
  75  0.250  0.250  0.398-  24 1.16
  76  0.000  0.500  0.429-   4 1.16
  77  0.250  0.750  0.429-  29 1.16
  78  0.500  0.000  0.429-   6 1.16
  79  0.750  0.250  0.429-  30 1.16
  80  0.500  0.500  0.398-   8 1.16
  81  0.750  0.750  0.398-  26 1.16
  82  0.000  0.000  0.460-  12 1.16
  83  0.250  0.250  0.460-  10 1.16
  84  0.000  0.500  0.491-  16 1.16
  85  0.250  0.750  0.491-  22 1.16
  86  0.500  0.000  0.491-  18 1.16
  87  0.750  0.250  0.491-   7 1.16
  88  0.500  0.500  0.460-   5 1.16
  89  0.500  0.500  0.583-  27 1.16
  90  0.000  0.000  0.521-  14 1.16
  91  0.250  0.250  0.521-  13 1.16
  92  0.000  0.500  0.552-  20 1.16
  93  0.250  0.750  0.552-  17 1.16
  94  0.500  0.000  0.552-   3 1.16
  95  0.500  0.500  0.521-  31 1.16
  96  0.750  0.750  0.583-  25 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =    12.4538627274
 B/A-ratio  =     0.8365154016
 C/A-ratio  =     4.5955086285
 COS(alpha) =     0.0052085468
 COS(beta)  =     0.1085753837
 COS(gamma) =     0.6975446159
  
  Lattice vectors:
  
 A1 = (  -7.1064471837,  10.2272726207,   0.0000000000)
 A2 = (   1.9835451337,  10.2272726207,   0.0000000000)
 A3 = (  -8.1718884331,   1.8885596708, -56.6139237425)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.8095187343
 C/A-ratio  =    15.0334337942
 COS(alpha) =     0.0025242966
 COS(beta)  =     0.0345226219
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (   6.3216079546,  -2.5568181552,   0.0000000000)
 A3 = (   0.9181038843,   1.8885596708, -56.6139237425)
 
   4 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     3.7684573845
 B/A-ratio  =     1.8095187343
 C/A-ratio  =    15.0334337942
 COS(alpha) =     0.0025242966
 COS(beta)  =     0.0345226219
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (   2.7683843628,   2.5568181552,   0.0000000000)
 A2 = (   6.3216079546,  -2.5568181552,   0.0000000000)
 A3 = (   0.9181038843,   1.8885596708, -56.6139237425)
 
   4 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1315.7901

  direct lattice vectors                    reciprocal lattice vectors
     2.768384363  2.556818155  0.000000000     0.110011094  0.271997055  0.010857475
     6.321607955 -2.556818155  0.000000000     0.110011094 -0.119114061 -0.002189433
     0.918103884  1.888559671-56.613923742     0.000000000  0.000000000 -0.017663499

  length of vectors
     3.768457384  6.819094237 56.652854596     0.293603003  0.162158545  0.017663499

  position of ions in fractional coordinates (direct lattice)
     0.599850344  0.399983372  0.399983372
     0.822260370  0.869140041  0.369140041
     0.377440318  0.930826702  0.430826702
     0.487800212  0.054200024  0.554200024
     0.710210239  0.523356693  0.523356693
     0.932620265  0.992513363  0.492513363
     0.265390186  0.585043354  0.585043354
     0.155030291  0.461670032  0.461670032
     0.344969709  0.038329968  0.538329968
     0.679429866  0.853269985  0.353269985
     0.567379735  0.507486637  0.507486637
     0.012199788  0.445799976  0.445799976
     0.457019840  0.384113316  0.384113316
     0.122559682  0.569173298  0.569173298
     0.789789761  0.976643307  0.476643307
     0.234609814  0.914956646  0.414956646
     0.973916522  0.885990725  0.385990725
     0.751506496  0.416834055  0.416834055
     0.306686443  0.478520716  0.478520716
     0.861866391  0.540207377  0.540207377
     0.529096470  0.947677386  0.447677386
     0.417046338  0.601894038  0.601894038
     0.639456365  0.071050707  0.571050707
     0.084276417  0.009364046  0.509364046

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          17
                 4          30
                 5          12
                 6           7
                 7          21
                 8          14
                 9          33
                10          46
                11          35
                12          42
                13          43
                14          50
                15          60
                16          40
                17          69
                18          70
                19          90
                20          82
                21          73
                22          74
                23          79
                24          87

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219 -0.004267256  0.010812558     0.200000000 -0.000000000  0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017663499     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.017663499

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000 -0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  15788
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  686
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1372
   support grid    NGXF=   180 NGYF=  216 NGZF= 1372
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 33.14 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48168.38*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=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      54.82       369.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.643738  1.216489  5.638239  0.414399
  Thomas-Fermi vector in A             =   1.710837
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     5263.16
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -32.155171104-22.343104912 56.613923742     0.000000000  0.000000000  0.017663499

  length of vectors
     9.089992317 10.417847981 68.835352308     0.124420510  0.105117000  0.017663499


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     5263.16
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -32.155171104-22.343104912 56.613923742     0.000000000  0.000000000  0.017663499

  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
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000 -0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.60001663
   0.75000000  0.25000000  0.63085996
   0.50000000  0.00000000  0.56917330
   0.00000000  0.50000000  0.44579998
   0.50000000  0.50000000  0.47664331
   0.50000000  0.00000000  0.44579998
   0.75000000  0.25000000  0.50748664
   0.50000000  0.50000000  0.41495665
   0.75000000  0.75000000  0.47664331
   0.25000000  0.25000000  0.47664331
   0.25000000  0.75000000  0.63085996
   0.00000000  0.00000000  0.47664331
   0.25000000  0.25000000  0.53832997
   0.00000000  0.00000000  0.53832997
   0.25000000  0.25000000  0.60001663
   0.00000000  0.50000000  0.50748664
   0.25000000  0.75000000  0.56917330
   0.50000000  0.00000000  0.50748664
   0.75000000  0.25000000  0.56917330
   0.00000000  0.50000000  0.56917330
   0.00000000  0.00000000  0.41495665
   0.25000000  0.75000000  0.50748664
   0.50000000  0.00000000  0.63085996
   0.25000000  0.25000000  0.41495665
   0.75000000  0.75000000  0.60001663
   0.75000000  0.75000000  0.41495665
   0.50000000  0.50000000  0.60001663
   0.75000000  0.75000000  0.53832997
   0.25000000  0.75000000  0.44579998
   0.75000000  0.25000000  0.44579998
   0.50000000  0.50000000  0.53832997
   0.00000000  0.50000000  0.63085996
   0.25000000  0.75000000  0.46167003
   0.00000000  0.50000000  0.64673001
   0.00000000  0.00000000  0.49251336
   0.25000000  0.25000000  0.55420002
   0.75000000  0.75000000  0.61588668
   0.25000000  0.25000000  0.43082670
   0.00000000  0.50000000  0.52335669
   0.25000000  0.75000000  0.58504335
   0.25000000  0.25000000  0.61588668
   0.00000000  0.00000000  0.55420002
   0.00000000  0.00000000  0.61588668
   0.50000000  0.50000000  0.55420002
   0.75000000  0.75000000  0.49251336
   0.75000000  0.25000000  0.64673001
   0.75000000  0.75000000  0.43082670
   0.50000000  0.00000000  0.58504335
   0.50000000  0.50000000  0.61588668
   0.00000000  0.00000000  0.43082670
   0.25000000  0.25000000  0.49251336
   0.50000000  0.50000000  0.49251336
   0.50000000  0.00000000  0.52335669
   0.00000000  0.50000000  0.46167003
   0.25000000  0.75000000  0.52335669
   0.75000000  0.25000000  0.46167003
   0.75000000  0.75000000  0.55420002
   0.50000000  0.00000000  0.64673001
   0.50000000  0.00000000  0.46167003
   0.75000000  0.25000000  0.52335669
   0.25000000  0.75000000  0.64673001
   0.00000000  0.50000000  0.58504335
   0.50000000  0.50000000  0.43082670
   0.75000000  0.25000000  0.58504335
   0.00000000  0.50000000  0.61400928
   0.25000000  0.25000000  0.58316594
   0.25000000  0.75000000  0.61400928
   0.50000000  0.00000000  0.61400928
   0.75000000  0.25000000  0.61400928
   0.00000000  0.00000000  0.58316594
   0.75000000  0.75000000  0.52147928
   0.75000000  0.75000000  0.45979262
   0.75000000  0.25000000  0.55232261
   0.00000000  0.00000000  0.39810596
   0.25000000  0.25000000  0.39810596
   0.00000000  0.50000000  0.42894929
   0.25000000  0.75000000  0.42894929
   0.50000000  0.00000000  0.42894929
   0.75000000  0.25000000  0.42894929
   0.50000000  0.50000000  0.39810596
   0.75000000  0.75000000  0.39810596
   0.00000000  0.00000000  0.45979262
   0.25000000  0.25000000  0.45979262
   0.00000000  0.50000000  0.49063595
   0.25000000  0.75000000  0.49063595
   0.50000000  0.00000000  0.49063595
   0.75000000  0.25000000  0.49063595
   0.50000000  0.50000000  0.45979262
   0.50000000  0.50000000  0.58316594
   0.00000000  0.00000000  0.52147928
   0.25000000  0.25000000  0.52147928
   0.00000000  0.50000000  0.55232261
   0.25000000  0.75000000  0.55232261
   0.50000000  0.00000000  0.55232261
   0.50000000  0.50000000  0.52147928
   0.75000000  0.75000000  0.58316594
 
 position of ions in cartesian coordinates  (Angst):
 -19.29363735-13.40623448 33.96929565
 -12.97202940-11.53855209 35.71545760
 -13.75686863-12.71709871 32.22313369
 -13.34300195 -4.84691933 25.23848587
  -9.78977836 -5.53605510 26.98464782
  -9.78977836 -9.96055564 25.23848587
  -9.00493913 -8.78200902 28.73080978
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -2.97923694 26.98464782
 -12.55816272 -8.09287325 26.98464782
 -16.52525299 -6.42491578 35.71545760
 -15.32654709-10.64969141 26.98464782
 -14.54170786 -9.47114479 30.47697174
 -17.31009222-12.02796294 30.47697174
 -16.52525299-10.84941632 33.96929565
 -15.32654709 -6.22519087 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -11.77332349-11.33882718 28.73080978
 -10.98848427-10.16028056 32.22313369
 -17.31009222 -7.60346240 32.22313369
 -13.34300195 -9.27141988 23.49232391
 -12.55816272 -3.66837271 28.73080978
 -15.74041376-14.09537025 35.71545760
 -10.57461759 -6.71460172 23.49232391
 -10.98848427 -5.73578001 33.96929565
  -5.03784886 -1.60096541 23.49232391
 -13.75686863 -8.29259817 33.96929565
  -9.00493913 -4.35750848 30.47697174
 -10.57461759 -2.29010118 25.23848587
  -7.02139400 -7.40373749 25.23848587
 -11.77332349 -6.91432663 30.47697174
 -19.29363735 -8.98173394 35.71545760
 -11.08492195 -2.64468750 26.13695201
 -19.80394172 -9.33632026 36.61392374
 -15.83685145-11.00427774 27.88311396
 -15.05201222 -9.82573111 31.37543787
 -11.49878863 -6.09036634 34.86776179
 -11.08492195 -7.06918805 24.39079005
 -15.83685145 -6.57977719 29.62927592
 -15.05201222 -5.40123057 33.12159983
 -17.03555736-11.20400265 34.86776179
 -17.82039658-12.38254927 31.37543787
 -19.80394172-13.76082080 34.86776179
 -12.28362786 -7.26891296 31.37543787
  -7.53169836 -3.33382327 27.88311396
 -13.48233376-11.89313842 36.61392374
  -5.54815323 -1.95555174 24.39079005
 -14.26717299-13.07168504 33.12159983
 -14.26717299 -8.64718449 34.86776179
 -13.85330632 -9.62600620 24.39079005
 -13.06846709 -8.44745958 27.88311396
 -10.30008273 -5.89064142 27.88311396
 -12.28362786-11.69341350 29.62927592
 -13.85330632 -5.20150566 26.13695201
 -13.06846709 -4.02295904 29.62927592
  -7.53169836 -7.75832381 26.13695201
  -9.51524350 -4.71209480 31.37543787
 -16.25071813-14.44995657 36.61392374
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -17.03555736 -6.77950211 36.61392374
 -17.82039658 -7.95804873 33.12159983
  -8.31653759 -4.51236989 24.39079005
 -11.49878863-10.51486688 33.12159983
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -15.98341638 -6.04841919 34.76147429
 -15.19857715-13.71887366 34.76147429
 -12.43019279-11.16205550 34.76147429
 -18.75180074-13.02973789 33.01531233
  -8.46310252 -3.98101189 29.52298842
  -6.47955738 -2.60274035 26.03066451
 -10.44664765 -9.78378397 31.26915038
 -12.80116534 -8.89492328 22.53834060
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -1.91360459 24.28450255
  -9.24794175 -9.58405905 24.28450255
  -6.47955738 -7.02724090 24.28450255
  -7.26439661 -3.78128697 22.53834060
  -4.49601225 -1.22446882 22.53834060
 -14.78471047-10.27319482 26.03066451
 -12.01632611 -7.71637666 26.03066451
 -14.78471047 -5.84869428 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -11.23148688-10.96233059 27.77682647
  -8.46310252 -8.40551243 27.77682647
  -9.24794175 -5.15955851 26.03066451
 -13.21503201 -7.91610158 33.01531233
 -16.76825561-11.65146635 29.52298842
 -13.99987124 -9.09464820 29.52298842
 -16.76825561 -7.22696581 31.26915038
 -13.99987124 -4.67014766 31.26915038
 -13.21503201-12.34060212 31.26915038
 -11.23148688 -6.53783004 29.52298842
 -10.44664765 -5.35928342 33.01531233
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  322791
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  322758
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  322708
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  322711
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  322731
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  322797
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  322717
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  322633
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  322606
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  322583
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  322694
 k-point  12 :  -0.4000 0.4000-0.0000  plane waves:  322627
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  322566

 maximum and minimum number of plane-waves per node :     40444    40243

 maximum number of plane-waves:    322797
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  168
   IXMIN=  -22   IYMIN=  -25   IZMIN= -168


 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   872533. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     162650. kBytes
   fftplans  :      84707. kBytes
   grid      :     149506. kBytes
   one-center:         36. kBytes
   wavefun   :     445634. kBytes
 
     INWAV:  cpu time     49.0975: real time     49.6095
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =337
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 773415 points

 initial charge density was supplied:
 number of electron     319.9999994 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           720 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.102
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0111: real time      0.0112


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




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


    POTLOK:  cpu time      0.6792: real time      0.6841
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     74.7479: real time     75.7570
 BZINTS: Fermi energy:   -5.259191;  320.000000 electrons
         Band energy:-0.412485E+04;  BLOECHL correction:   -0.000769
       DOS:  cpu time      0.0391: real time      0.0394
    CHARGE:  cpu time      3.6376: real time      3.7049
    MIXING:  cpu time      0.0448: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     79.1526: real time     80.2353

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) :-0.6274824E+03  (-0.1591186E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3404726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.222279      1.544157     -3.912650 electrons x Angstroem
 Tr[quadrupol]     -5659.429420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514938 eV
 added-field ion interaction         57.896886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13829E+00    rms(broyden)= 0.13829E+00
  rms(prec ) = 0.18270E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.00399288
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.33916290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92003300
  PAW double counting   =     28751.85018244   -28818.01774630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4124.85289234
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.48239481 eV

  energy without entropy =     -627.48239481  energy(sigma->0) =     -627.48239481


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




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


    POTLOK:  cpu time      0.6619: real time      0.6666
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time     79.9936: real time     81.0552
 BZINTS: Fermi energy:   -4.970925;  320.000000 electrons
         Band energy:-0.411506E+04;  BLOECHL correction:   -0.003676
       DOS:  cpu time      0.0404: real time      0.0406
    CHARGE:  cpu time      3.6340: real time      3.6600
    MIXING:  cpu time      0.0427: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time     84.3943: real time     85.4873

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) :-0.1683901E+01  (-0.3885500E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.0156112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.276542      1.581861     -4.008188 electrons x Angstroem
 Tr[quadrupol]     -5659.928601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.540392 eV
 added-field ion interaction         59.310595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15970E+01    rms(broyden)= 0.15970E+01
  rms(prec ) = 0.19690E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0764
  0.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       145.39224851
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270404.73884979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.49992627
  PAW double counting   =     28786.05696773   -28852.27065879
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4115.05912862
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.16629629 eV

  energy without entropy =     -629.16629629  energy(sigma->0) =     -629.16629629


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




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


    POTLOK:  cpu time      0.6614: real time      0.6657
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     82.8900: real time     83.6445
 BZINTS: Fermi energy:   -5.235364;  320.000000 electrons
         Band energy:-0.411903E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      4.6965: real time      4.7657
    MIXING:  cpu time      0.0442: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     88.3066: real time     89.1352

 eigenvalue-minimisations  :  7368
 total energy-change (2. order) : 0.1703720E+01  (-0.2174819E+00)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2758146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.234662      1.552761     -3.934452 electrons x Angstroem
 Tr[quadrupol]     -5659.666013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.520692 eV
 added-field ion interaction         58.219485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13746E+00    rms(broyden)= 0.13744E+00
  rms(prec ) = 0.14025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0552
  0.0689  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.32083781
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270397.63141578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.11835626
  PAW double counting   =     28763.90766038   -28830.09678139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4119.03443204
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.46257637 eV

  energy without entropy =     -627.46257637  energy(sigma->0) =     -627.46257637


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




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


    POTLOK:  cpu time      0.6603: real time      0.6655
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     71.1450: real time     71.8080
 BZINTS: Fermi energy:   -5.241335;  320.000000 electrons
         Band energy:-0.411940E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0107: real time      0.0108
    CHARGE:  cpu time      3.5739: real time      3.5986
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     75.4166: real time     76.1097

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.1986050E-02  (-0.2038782E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2759923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.234677      1.552771     -3.934478 electrons x Angstroem
 Tr[quadrupol]     -5659.661790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.520699 eV
 added-field ion interaction         58.219874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12767E+00    rms(broyden)= 0.12767E+00
  rms(prec ) = 0.13036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2919
  0.3955  0.3955  0.0845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.32121977
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270397.24583158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.10052613
  PAW double counting   =     28763.12005472   -28829.30614580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4119.40361196
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.46059032 eV

  energy without entropy =     -627.46059032  energy(sigma->0) =     -627.46059032


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




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


    POTLOK:  cpu time      0.6570: real time      0.6613
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     78.2816: real time     78.9994
 BZINTS: Fermi energy:   -5.253279;  320.000000 electrons
         Band energy:-0.412056E+04;  BLOECHL correction:   -0.001003
       DOS:  cpu time      0.0396: real time      0.0398
    CHARGE:  cpu time      3.5895: real time      3.6152
    MIXING:  cpu time      0.0437: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     82.6153: real time     83.3638

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) : 0.3279902E-02  (-0.2663150E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3180848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.231785      1.550762     -3.929387 electrons x Angstroem
 Tr[quadrupol]     -5659.618723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.519352 eV
 added-field ion interaction         58.144540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92153E-01    rms(broyden)= 0.92152E-01
  rms(prec ) = 0.12312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5720
  1.1468  0.0846  0.5284  0.5284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.24723212
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270395.98203173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.06055361
  PAW double counting   =     28762.93411713   -28829.10941634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4120.56096359
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45731041 eV

  energy without entropy =     -627.45731041  energy(sigma->0) =     -627.45731041


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




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


    POTLOK:  cpu time      0.6544: real time      0.6586
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     76.2295: real time     76.9506
 BZINTS: Fermi energy:   -5.243993;  320.000000 electrons
         Band energy:-0.411874E+04;  BLOECHL correction:   -0.004144
       DOS:  cpu time      0.0426: real time      0.0429
    CHARGE:  cpu time      3.6007: real time      3.6261
    MIXING:  cpu time      0.0438: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     80.5760: real time     81.3272

 eigenvalue-minimisations  :  6640
 total energy-change (2. order) : 0.2371490E-02  (-0.2542022E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2855106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.238873      1.555687     -3.941866 electrons x Angstroem
 Tr[quadrupol]     -5659.749007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522656 eV
 added-field ion interaction         58.329193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46089E-01    rms(broyden)= 0.46088E-01
  rms(prec ) = 0.47771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  0.7968  0.7968  0.0846  0.4347  0.4347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.42858141
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270398.01656674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.08733455
  PAW double counting   =     28767.61774972   -28833.78891751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4118.73631877
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45493892 eV

  energy without entropy =     -627.45493892  energy(sigma->0) =     -627.45493892


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




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


    POTLOK:  cpu time      0.6560: real time      0.6601
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     74.2454: real time     74.9652
 BZINTS: Fermi energy:   -5.254147;  320.000000 electrons
         Band energy:-0.411996E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0123: real time      0.0124
    CHARGE:  cpu time      3.5349: real time      3.5597
    MIXING:  cpu time      0.0358: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time     78.4881: real time     79.2371

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.3621005E-02  (-0.1591184E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2801124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236998      1.554384     -3.938566 electrons x Angstroem
 Tr[quadrupol]     -5659.703232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521782 eV
 added-field ion interaction         58.280360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10616E+00    rms(broyden)= 0.10616E+00
  rms(prec ) = 0.10899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5274
  0.9899  0.9899  0.0846  0.3825  0.3825  0.3349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.38062360
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270396.69825638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.04127149
  PAW double counting   =     28763.76611751   -28829.93496000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4119.95931253
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45131792 eV

  energy without entropy =     -627.45131792  energy(sigma->0) =     -627.45131792


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




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


    POTLOK:  cpu time      0.6613: real time      0.6656
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     75.9291: real time     76.6258
 BZINTS: Fermi energy:   -5.252240;  320.000000 electrons
         Band energy:-0.412022E+04;  BLOECHL correction:   -0.005693
       DOS:  cpu time      0.0395: real time      0.0397
    CHARGE:  cpu time      3.6119: real time      3.6375
    MIXING:  cpu time      0.0451: real time      0.0455
    --------------------------------------------
      LOOP:  cpu time     80.2898: real time     81.0170

 eigenvalue-minimisations  :  6644
 total energy-change (2. order) :-0.3662231E-02  (-0.1614587E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2897604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.238518      1.555440     -3.941242 electrons x Angstroem
 Tr[quadrupol]     -5659.723280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522491 eV
 added-field ion interaction         58.319960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10768E+00    rms(broyden)= 0.10768E+00
  rms(prec ) = 0.10901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5644
  1.0138  1.0138  0.7789  0.4401  0.4401  0.0846  0.1796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.41951421
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270396.46607627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.02023558
  PAW double counting   =     28763.85292798   -28830.01384405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4120.22093601
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45498015 eV

  energy without entropy =     -627.45498015  energy(sigma->0) =     -627.45498015


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




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


    POTLOK:  cpu time      0.6580: real time      0.6624
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     74.5001: real time     75.1798
 BZINTS: Fermi energy:   -5.260551;  320.000000 electrons
         Band energy:-0.412126E+04;  BLOECHL correction:   -0.004786
       DOS:  cpu time      0.0407: real time      0.0409
    CHARGE:  cpu time      3.6588: real time      3.6837
    MIXING:  cpu time      0.0447: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time     78.9054: real time     79.6152

 eigenvalue-minimisations  :  6412
 total energy-change (2. order) : 0.3358071E-02  ( 0.3510979E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2979854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236561      1.554080     -3.937795 electrons x Angstroem
 Tr[quadrupol]     -5659.674745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521577 eV
 added-field ion interaction         58.268961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42147E-01    rms(broyden)= 0.42147E-01
  rms(prec ) = 0.45490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5560
  1.1159  1.1159  0.8591  0.4518  0.4518  0.0846  0.1843  0.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.36942812
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270395.35195490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.99304563
  PAW double counting   =     28761.14386585   -28827.30350237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4121.25570282
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45162208 eV

  energy without entropy =     -627.45162208  energy(sigma->0) =     -627.45162208


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




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


    POTLOK:  cpu time      0.6587: real time      0.6630
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     77.1880: real time     77.9123
 BZINTS: Fermi energy:   -5.263178;  320.000000 electrons
         Band energy:-0.412172E+04;  BLOECHL correction:   -0.004350
       DOS:  cpu time      0.0410: real time      0.0413
    CHARGE:  cpu time      3.6578: real time      3.6900
    MIXING:  cpu time      0.0441: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     81.5923: real time     82.3537

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) : 0.5768654E-03  (-0.2012817E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3004785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236279      1.553885     -3.937300 electrons x Angstroem
 Tr[quadrupol]     -5659.660614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521446 eV
 added-field ion interaction         58.261630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46193E-01    rms(broyden)= 0.46193E-01
  rms(prec ) = 0.51669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  1.2389  1.2389  0.9648  0.4537  0.4537  0.2617  0.0846  0.1945  0.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.36222879
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270394.86092646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.97717175
  PAW double counting   =     28759.53262406   -28825.69109264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4121.72424911
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45104521 eV

  energy without entropy =     -627.45104521  energy(sigma->0) =     -627.45104521


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




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


    POTLOK:  cpu time      0.6666: real time      0.6712
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     76.6664: real time     77.4065
 BZINTS: Fermi energy:   -5.266163;  320.000000 electrons
         Band energy:-0.412220E+04;  BLOECHL correction:   -0.003386
       DOS:  cpu time      0.0416: real time      0.0418
    CHARGE:  cpu time      3.6243: real time      3.6494
    MIXING:  cpu time      0.0456: real time      0.0461
    --------------------------------------------
      LOOP:  cpu time     81.0485: real time     81.8191

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.1353326E-02  (-0.1320369E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3046369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236119      1.553773     -3.937018 electrons x Angstroem
 Tr[quadrupol]     -5659.647311

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521372 eV
 added-field ion interaction         58.257464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41826E-01    rms(broyden)= 0.41826E-01
  rms(prec ) = 0.53315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5535
  1.2773  1.2773  1.0308  0.4530  0.4530  0.3441  0.3441  0.1846  0.0846  0.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.35813695
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270394.36223856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.96067590
  PAW double counting   =     28757.80040328   -28823.95768172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4122.20218614
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44969189 eV

  energy without entropy =     -627.44969189  energy(sigma->0) =     -627.44969189


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




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


    POTLOK:  cpu time      0.6580: real time      0.6625
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     77.5593: real time     78.2826
 BZINTS: Fermi energy:   -5.266273;  320.000000 electrons
         Band energy:-0.412237E+04;  BLOECHL correction:   -0.003891
       DOS:  cpu time      0.0417: real time      0.0420
    CHARGE:  cpu time      3.6229: real time      3.6548
    MIXING:  cpu time      0.0365: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     81.9215: real time     82.6822

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) :-0.2427435E-03  (-0.7108137E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2987110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236512      1.554046     -3.937709 electrons x Angstroem
 Tr[quadrupol]     -5659.645558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521555 eV
 added-field ion interaction         58.267683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27810E-01    rms(broyden)= 0.27810E-01
  rms(prec ) = 0.32164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  1.3124  1.3108  1.3108  0.5527  0.5527  0.4367  0.4367  0.1843  0.0846  0.0947
  0.0858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.36817381
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270394.20367945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.95478535
  PAW double counting   =     28757.00048507   -28823.15757246
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4122.36532536
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44993463 eV

  energy without entropy =     -627.44993463  energy(sigma->0) =     -627.44993463


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




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


    POTLOK:  cpu time      0.6587: real time      0.6627
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     76.1370: real time     76.8219
 BZINTS: Fermi energy:   -5.266288;  320.000000 electrons
         Band energy:-0.412263E+04;  BLOECHL correction:   -0.004450
       DOS:  cpu time      0.0427: real time      0.0429
    CHARGE:  cpu time      3.6394: real time      3.6647
    MIXING:  cpu time      0.0429: real time      0.0432
    --------------------------------------------
      LOOP:  cpu time     80.5247: real time     81.2394

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) :-0.1914505E-03  (-0.4095451E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2976022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237143      1.554485     -3.938820 electrons x Angstroem
 Tr[quadrupol]     -5659.642210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521849 eV
 added-field ion interaction         58.284129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23103E-01    rms(broyden)= 0.23103E-01
  rms(prec ) = 0.26239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  1.8097  1.8097  1.1797  0.8098  0.8098  0.4412  0.4412  0.3745  0.1869  0.0846
  0.0921  0.0848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.38432501
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.94856827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.94601257
  PAW double counting   =     28755.70499750   -28821.86198492
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4122.62810637
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45012608 eV

  energy without entropy =     -627.45012608  energy(sigma->0) =     -627.45012608


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




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


    POTLOK:  cpu time      0.6588: real time      0.6631
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     75.7541: real time     76.4436
 BZINTS: Fermi energy:   -5.266777;  320.000000 electrons
         Band energy:-0.412307E+04;  BLOECHL correction:   -0.004057
       DOS:  cpu time      0.0404: real time      0.0406
    CHARGE:  cpu time      3.6470: real time      3.6725
    MIXING:  cpu time      0.0341: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     80.1373: real time     80.8570

 eigenvalue-minimisations  :  6592
 total energy-change (2. order) : 0.2570552E-03  (-0.5267622E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2873708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237724      1.554889     -3.939844 electrons x Angstroem
 Tr[quadrupol]     -5659.628563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522120 eV
 added-field ion interaction         58.299276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25510E-01    rms(broyden)= 0.25510E-01
  rms(prec ) = 0.28210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  1.8861  1.8861  1.0921  0.8351  0.8351  0.4410  0.4410  0.3760  0.1869  0.0937
  0.0846  0.0847  0.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39920027
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.50865788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93682829
  PAW double counting   =     28753.93404547   -28820.09208610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4123.07239749
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44986903 eV

  energy without entropy =     -627.44986903  energy(sigma->0) =     -627.44986903


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




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


    POTLOK:  cpu time      0.6565: real time      0.6605
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     75.0949: real time     76.0480
 BZINTS: Fermi energy:   -5.267224;  320.000000 electrons
         Band energy:-0.412319E+04;  BLOECHL correction:   -0.004044
       DOS:  cpu time      0.0403: real time      0.0405
    CHARGE:  cpu time      3.6399: real time      3.6797
    MIXING:  cpu time      0.0434: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time     79.4786: real time     80.4761

 eigenvalue-minimisations  :  6408
 total energy-change (2. order) : 0.5007355E-04  (-0.1677533E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2874010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237706      1.554876     -3.939812 electrons x Angstroem
 Tr[quadrupol]     -5659.623689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522112 eV
 added-field ion interaction         58.298809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25406E-01    rms(broyden)= 0.25406E-01
  rms(prec ) = 0.28098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  1.9590  1.9590  1.0092  0.8605  0.8605  0.4409  0.4409  0.3774  0.1868  0.0935
  0.0846  0.0847  0.0836  0.0836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39874161
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.38405830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93424677
  PAW double counting   =     28753.63302088   -28819.79097850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4123.19398982
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44981895 eV

  energy without entropy =     -627.44981895  energy(sigma->0) =     -627.44981895


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




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


    POTLOK:  cpu time      0.6570: real time      0.6614
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     65.2935: real time     65.9019
 BZINTS: Fermi energy:   -5.268171;  320.000000 electrons
         Band energy:-0.412343E+04;  BLOECHL correction:   -0.004141
       DOS:  cpu time      0.0432: real time      0.0435
    CHARGE:  cpu time      3.6097: real time      3.6395
    MIXING:  cpu time      0.0340: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     69.6408: real time     70.2840

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) : 0.6322761E-04  (-0.6292864E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2876432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237542      1.554762     -3.939523 electrons x Angstroem
 Tr[quadrupol]     -5659.613352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522035 eV
 added-field ion interaction         58.294523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23779E-01    rms(broyden)= 0.23779E-01
  rms(prec ) = 0.26500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  2.4313  2.4313  0.9213  0.9213  0.8955  0.6106  0.6106  0.4442  0.4442  0.3873
  0.1867  0.0924  0.0846  0.0846  0.0748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39453274
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.14374454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92962204
  PAW double counting   =     28753.18154000   -28819.33918217
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4123.42572221
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44975573 eV

  energy without entropy =     -627.44975573  energy(sigma->0) =     -627.44975573


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




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


    POTLOK:  cpu time      0.6609: real time      0.6652
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     71.3708: real time     72.0271
 BZINTS: Fermi energy:   -5.271584;  320.000000 electrons
         Band energy:-0.412426E+04;  BLOECHL correction:   -0.004213
       DOS:  cpu time      0.0403: real time      0.0405
    CHARGE:  cpu time      3.6471: real time      3.6730
    MIXING:  cpu time      0.0435: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time     75.7658: real time     76.4528

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.2234644E-03  (-0.1718344E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2977953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.236988      1.554377     -3.938547 electrons x Angstroem
 Tr[quadrupol]     -5659.573975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521777 eV
 added-field ion interaction         58.280082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14600E-01    rms(broyden)= 0.14599E-01
  rms(prec ) = 0.18521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  2.2233  2.2233  1.3614  0.8179  0.8179  0.6418  0.6418  0.4441  0.4441  0.4655
  0.4655  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.38035016
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.28432648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91569973
  PAW double counting   =     28751.64885675   -28817.80591179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4124.25739902
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.44953226 eV

  energy without entropy =     -627.44953226  energy(sigma->0) =     -627.44953226


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




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


    POTLOK:  cpu time      0.6566: real time      0.6612
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     77.6025: real time     78.3437
 BZINTS: Fermi energy:   -5.270774;  320.000000 electrons
         Band energy:-0.412433E+04;  BLOECHL correction:   -0.004803
       DOS:  cpu time      0.0386: real time      0.0388
    CHARGE:  cpu time      4.7665: real time      4.8388
    MIXING:  cpu time      0.0424: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time     83.1122: real time     83.9309

 eigenvalue-minimisations  :  6816
 total energy-change (2. order) :-0.6834557E-03  (-0.7220260E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2897776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237469      1.554711     -3.939394 electrons x Angstroem
 Tr[quadrupol]     -5659.573013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522001 eV
 added-field ion interaction         58.292622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11442E-01    rms(broyden)= 0.11442E-01
  rms(prec ) = 0.14016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  2.5178  2.5178  0.9515  0.9515  0.9530  0.9530  0.6899  0.4435  0.4435  0.4556
  0.4556  0.4151  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39266623
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.22756145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91565017
  PAW double counting   =     28751.58075472   -28817.73805740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4124.32686640
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45021572 eV

  energy without entropy =     -627.45021572  energy(sigma->0) =     -627.45021572


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




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


    POTLOK:  cpu time      0.6556: real time      0.6614
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     68.1891: real time     68.8093
 BZINTS: Fermi energy:   -5.271812;  320.000000 electrons
         Band energy:-0.412461E+04;  BLOECHL correction:   -0.004764
       DOS:  cpu time      0.0421: real time      0.0424
    CHARGE:  cpu time      3.6064: real time      3.6319
    MIXING:  cpu time      0.0442: real time      0.0446
    --------------------------------------------
      LOOP:  cpu time     72.5408: real time     73.1930

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.9312126E-04  (-0.1440120E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2942929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237353      1.554631     -3.939190 electrons x Angstroem
 Tr[quadrupol]     -5659.557028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521947 eV
 added-field ion interaction         58.289603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58561E-02    rms(broyden)= 0.58560E-02
  rms(prec ) = 0.64176E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.7559  2.7559  1.0475  1.0475  1.0178  0.9455  0.9455  0.4436  0.4436  0.5563
  0.5563  0.4037  0.4037  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.38970122
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.93531065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91351248
  PAW double counting   =     28751.36150822   -28817.51896728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4124.61376499
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45012260 eV

  energy without entropy =     -627.45012260  energy(sigma->0) =     -627.45012260


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




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


    POTLOK:  cpu time      0.6579: real time      0.6622
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     69.9758: real time     70.6205
 BZINTS: Fermi energy:   -5.272492;  320.000000 electrons
         Band energy:-0.412493E+04;  BLOECHL correction:   -0.004925
       DOS:  cpu time      0.0418: real time      0.0420
    CHARGE:  cpu time      3.6515: real time      3.6771
    MIXING:  cpu time      0.0421: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time     74.3725: real time     75.0477

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) :-0.1745599E-03  (-0.1857726E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2942808 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237418      1.554676     -3.939304 electrons x Angstroem
 Tr[quadrupol]     -5659.539723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521977 eV
 added-field ion interaction         58.291289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72935E-02    rms(broyden)= 0.72935E-02
  rms(prec ) = 0.77033E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.9603  2.9603  1.3862  1.3862  0.9567  0.9567  0.7148  0.7148  0.4436  0.4436
  0.5694  0.4282  0.4308  0.4308  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39135657
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.62385527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91192786
  PAW double counting   =     28751.24474491   -28817.40244873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4124.92522089
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45029716 eV

  energy without entropy =     -627.45029716  energy(sigma->0) =     -627.45029716


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




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


    POTLOK:  cpu time      0.6564: real time      0.6614
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     64.5953: real time     65.1723
 BZINTS: Fermi energy:   -5.273335;  320.000000 electrons
         Band energy:-0.412521E+04;  BLOECHL correction:   -0.004839
       DOS:  cpu time      0.0434: real time      0.0437
    CHARGE:  cpu time      3.6776: real time      3.7031
    MIXING:  cpu time      0.0436: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     69.0198: real time     69.6280

 eigenvalue-minimisations  :  5240
 total energy-change (2. order) : 0.1008669E-03  (-0.1446422E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2945413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237371      1.554643     -3.939221 electrons x Angstroem
 Tr[quadrupol]     -5659.522939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521955 eV
 added-field ion interaction         58.290065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65795E-02    rms(broyden)= 0.65795E-02
  rms(prec ) = 0.72360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  3.1318  3.1318  1.5012  1.5012  0.9896  0.9896  0.7777  0.7777  0.4436  0.4436
  0.6331  0.6331  0.4258  0.4179  0.4179  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39015492
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.33472862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91019160
  PAW double counting   =     28751.19133122   -28817.34910170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.21124212
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45019629 eV

  energy without entropy =     -627.45019629  energy(sigma->0) =     -627.45019629


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




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


    POTLOK:  cpu time      0.6538: real time      0.6579
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     59.5979: real time     60.1530
 BZINTS: Fermi energy:   -5.273543;  320.000000 electrons
         Band energy:-0.412540E+04;  BLOECHL correction:   -0.004774
       DOS:  cpu time      0.0442: real time      0.0444
    CHARGE:  cpu time      3.6460: real time      3.6721
    MIXING:  cpu time      0.0428: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     63.9894: real time     64.5752

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2915971E-04  (-0.7361068E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2942924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237458      1.554704     -3.939375 electrons x Angstroem
 Tr[quadrupol]     -5659.510108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.521996 eV
 added-field ion interaction         58.292338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35004E-02    rms(broyden)= 0.35004E-02
  rms(prec ) = 0.42777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8688
  3.3315  3.3315  1.6580  1.6580  1.0232  1.0232  0.8454  0.8454  0.4436  0.4436
  0.6360  0.6360  0.5890  0.4244  0.4166  0.4166  0.1867  0.0924  0.0846  0.0846
  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39238660
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.14614723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91037478
  PAW double counting   =     28751.34091503   -28817.49886445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.40203026
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45016713 eV

  energy without entropy =     -627.45016713  energy(sigma->0) =     -627.45016713


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




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


    POTLOK:  cpu time      0.6518: real time      0.6564
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     58.0372: real time     58.6117
 BZINTS: Fermi energy:   -5.273369;  320.000000 electrons
         Band energy:-0.412549E+04;  BLOECHL correction:   -0.004844
       DOS:  cpu time      0.0444: real time      0.0450
    CHARGE:  cpu time      3.7419: real time      3.7661
    MIXING:  cpu time      0.0442: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     62.5225: real time     63.1267

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1013136E-03  (-0.3398077E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2938417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237539      1.554760     -3.939518 electrons x Angstroem
 Tr[quadrupol]     -5659.502996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522034 eV
 added-field ion interaction         58.294452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18859E-02    rms(broyden)= 0.18859E-02
  rms(prec ) = 0.23412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8949
  3.2912  3.2912  2.3689  1.3415  1.3415  0.9790  0.9790  0.8069  0.8069  0.4436
  0.4436  0.6353  0.6353  0.5331  0.4252  0.4213  0.4213  0.1867  0.0924  0.0846
  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39446328
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.05771276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91100111
  PAW double counting   =     28751.46069499   -28817.61871138
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.49320210
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45026844 eV

  energy without entropy =     -627.45026844  energy(sigma->0) =     -627.45026844


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




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


    POTLOK:  cpu time      0.6486: real time      0.6529
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     55.4956: real time     56.0354
 BZINTS: Fermi energy:   -5.273371;  320.000000 electrons
         Band energy:-0.412563E+04;  BLOECHL correction:   -0.004977
       DOS:  cpu time      0.0412: real time      0.0415
    CHARGE:  cpu time      3.6361: real time      3.6615
    MIXING:  cpu time      0.0435: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time     59.8694: real time     60.4395

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1826325E-03  (-0.2467747E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2890594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237644      1.554832     -3.939702 electrons x Angstroem
 Tr[quadrupol]     -5659.494098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522083 eV
 added-field ion interaction         58.297172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14535E-01    rms(broyden)= 0.14535E-01
  rms(prec ) = 0.17595E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8695
  3.3831  3.3831  2.0651  1.3573  1.3573  1.0091  1.0091  0.8697  0.8697  0.4437
  0.4437  0.5874  0.5874  0.5176  0.4333  0.4139  0.4139  0.1867  0.3304  0.0924
  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39713413
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.92270595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91065712
  PAW double counting   =     28751.45853027   -28817.61659275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.63067230
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45045107 eV

  energy without entropy =     -627.45045107  energy(sigma->0) =     -627.45045107


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




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


    POTLOK:  cpu time      0.6502: real time      0.6543
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     57.8316: real time     58.4233
 BZINTS: Fermi energy:   -5.273722;  320.000000 electrons
         Band energy:-0.412571E+04;  BLOECHL correction:   -0.004841
       DOS:  cpu time      0.0421: real time      0.0424
    CHARGE:  cpu time      3.6030: real time      3.6334
    MIXING:  cpu time      0.0348: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     62.1649: real time     62.7919

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1882330E-03  (-0.1018502E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2941129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237532      1.554755     -3.939505 electrons x Angstroem
 Tr[quadrupol]     -5659.488391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522030 eV
 added-field ion interaction         58.294257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26008E-02    rms(broyden)= 0.26006E-02
  rms(prec ) = 0.32757E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9196
  3.6307  3.6307  1.9171  1.7385  1.7385  1.0725  1.0725  0.8757  0.8757  0.4437
  0.4437  0.5972  0.5972  0.6139  0.6139  0.4271  0.4271  0.4164  0.4164  0.1867
  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39427164
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.84330547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91026627
  PAW double counting   =     28751.45815937   -28817.61617400
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.70667906
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45026284 eV

  energy without entropy =     -627.45026284  energy(sigma->0) =     -627.45026284


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




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


    POTLOK:  cpu time      0.6468: real time      0.6510
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     53.9630: real time     54.5063
 BZINTS: Fermi energy:   -5.273970;  320.000000 electrons
         Band energy:-0.412586E+04;  BLOECHL correction:   -0.004893
       DOS:  cpu time      0.0421: real time      0.0424
    CHARGE:  cpu time      3.6444: real time      3.6736
    MIXING:  cpu time      0.0461: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     58.3467: real time     58.9241

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.4795252E-04  (-0.1263546E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2942203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237528      1.554752     -3.939498 electrons x Angstroem
 Tr[quadrupol]     -5659.477834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522029 eV
 added-field ion interaction         58.294153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33684E-02    rms(broyden)= 0.33684E-02
  rms(prec ) = 0.40079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9917
  3.7105  3.7105  2.7821  2.7821  1.2715  1.2715  1.0086  1.0086  0.8853  0.8853
  0.4437  0.4437  0.6190  0.6190  0.5124  0.5124  0.4462  0.4462  0.4898  0.4221
  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39416969
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.68760372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90968788
  PAW double counting   =     28751.44454120   -28817.60253395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4125.86177029
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45031079 eV

  energy without entropy =     -627.45031079  energy(sigma->0) =     -627.45031079


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




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


    POTLOK:  cpu time      0.6453: real time      0.6496
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     56.2509: real time     56.8265
 BZINTS: Fermi energy:   -5.274389;  320.000000 electrons
         Band energy:-0.412614E+04;  BLOECHL correction:   -0.004943
       DOS:  cpu time      0.0408: real time      0.0410
    CHARGE:  cpu time      3.6526: real time      3.6810
    MIXING:  cpu time      0.0453: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time     60.6377: real time     61.2466

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.6653607E-04  (-0.2925310E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2941239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237568      1.554780     -3.939568 electrons x Angstroem
 Tr[quadrupol]     -5659.458634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522047 eV
 added-field ion interaction         58.295194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25437E-02    rms(broyden)= 0.25437E-02
  rms(prec ) = 0.31580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  4.6672  3.3085  3.3085  2.1037  1.3406  1.3406  1.0785  1.0785  0.9238  0.9238
  0.4437  0.4437  0.6259  0.6259  0.5551  0.5551  0.4475  0.4475  0.4903  0.4903
  0.4217  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39519187
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.40810437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90862380
  PAW double counting   =     28751.38291333   -28817.54094609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.14125427
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45037733 eV

  energy without entropy =     -627.45037733  energy(sigma->0) =     -627.45037733


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




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


    POTLOK:  cpu time      0.6489: real time      0.6532
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     58.2955: real time     58.8853
 BZINTS: Fermi energy:   -5.274495;  320.000000 electrons
         Band energy:-0.412632E+04;  BLOECHL correction:   -0.005096
       DOS:  cpu time      0.0421: real time      0.0424
    CHARGE:  cpu time      3.6275: real time      3.6533
    MIXING:  cpu time      0.0349: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     62.6519: real time     63.2726

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) :-0.1865564E-03  (-0.2360084E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2927167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237663      1.554846     -3.939735 electrons x Angstroem
 Tr[quadrupol]     -5659.445757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522092 eV
 added-field ion interaction         58.297670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21697E-02    rms(broyden)= 0.21697E-02
  rms(prec ) = 0.26996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0224
  5.1440  3.2390  3.2390  2.4519  1.3911  1.3911  1.0838  1.0838  0.9302  0.9302
  0.4437  0.4437  0.7128  0.7128  0.5483  0.5483  0.4446  0.4446  0.5458  0.4207
  0.4661  0.4661  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39762350
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.22728950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90823005
  PAW double counting   =     28751.38649972   -28817.54455053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.32427554
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45056389 eV

  energy without entropy =     -627.45056389  energy(sigma->0) =     -627.45056389


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




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


    POTLOK:  cpu time      0.6463: real time      0.6505
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     53.5452: real time     54.0321
 BZINTS: Fermi energy:   -5.274655;  320.000000 electrons
         Band energy:-0.412641E+04;  BLOECHL correction:   -0.005101
       DOS:  cpu time      0.0431: real time      0.0433
    CHARGE:  cpu time      3.6231: real time      3.6484
    MIXING:  cpu time      0.0478: real time      0.0482
    --------------------------------------------
      LOOP:  cpu time     57.9085: real time     58.4256

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.1061859E-04  (-0.7745409E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2927185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237681      1.554859     -3.939768 electrons x Angstroem
 Tr[quadrupol]     -5659.439192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522100 eV
 added-field ion interaction         58.298151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21769E-02    rms(broyden)= 0.21769E-02
  rms(prec ) = 0.26992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0709
  6.2012  3.2368  3.2368  2.5421  1.5431  1.5431  1.0918  1.0918  0.9550  0.9550
  0.7994  0.7994  0.4437  0.4437  0.5570  0.5570  0.6056  0.6056  0.4457  0.4457
  0.4712  0.4712  0.4208  0.1867  0.0924  0.0846  0.0846  0.0746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39809536
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270390.14239825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90809050
  PAW double counting   =     28751.39329502   -28817.55133825
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.40951729
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45057451 eV

  energy without entropy =     -627.45057451  energy(sigma->0) =     -627.45057451


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




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


    POTLOK:  cpu time      0.6542: real time      0.6588
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     56.0085: real time     56.5289
 BZINTS: Fermi energy:   -5.275237;  320.000000 electrons
         Band energy:-0.412665E+04;  BLOECHL correction:   -0.005050
       DOS:  cpu time      0.0428: real time      0.0431
    CHARGE:  cpu time      3.6533: real time      3.6908
    MIXING:  cpu time      0.0462: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time     60.4086: real time     60.9717

 eigenvalue-minimisations  :  4332
 total energy-change (2. order) : 0.5742419E-04  (-0.6049645E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2930406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237674      1.554854     -3.939756 electrons x Angstroem
 Tr[quadrupol]     -5659.420779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522097 eV
 added-field ion interaction         58.297969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41532E-02    rms(broyden)= 0.41532E-02
  rms(prec ) = 0.44973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0373
  5.8510  3.6962  2.9059  2.9059  1.5614  1.5614  1.0751  1.0751  0.9238  0.9238
  0.7613  0.7613  0.4437  0.4437  0.5668  0.5668  0.5959  0.5959  0.4462  0.4462
  0.4205  0.4714  0.4714  0.1867  0.0924  0.0846  0.0846  0.0746  0.0879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39791730
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.89642959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90732432
  PAW double counting   =     28751.38722542   -28817.54522898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.65452396
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45051708 eV

  energy without entropy =     -627.45051708  energy(sigma->0) =     -627.45051708


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




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


    POTLOK:  cpu time      0.6482: real time      0.6540
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     55.9583: real time     56.4736
 BZINTS: Fermi energy:   -5.275238;  320.000000 electrons
         Band energy:-0.412665E+04;  BLOECHL correction:   -0.005041
       DOS:  cpu time      0.0429: real time      0.0432
    CHARGE:  cpu time      3.6129: real time      3.6447
    MIXING:  cpu time      0.0363: real time      0.0366
    --------------------------------------------
      LOOP:  cpu time     60.3022: real time     60.8557

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.9096228E-05  (-0.2663260E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2930359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237670      1.554851     -3.939748 electrons x Angstroem
 Tr[quadrupol]     -5659.420739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522095 eV
 added-field ion interaction         58.297856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40957E-02    rms(broyden)= 0.40957E-02
  rms(prec ) = 0.44427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0178
  6.1104  3.4630  2.9082  2.9082  1.5650  1.5650  1.0670  1.0670  0.9311  0.9311
  0.8081  0.8081  0.4437  0.4437  0.5631  0.5631  0.6073  0.6073  0.4466  0.4466
  0.4203  0.4696  0.4696  0.1867  0.1528  0.0924  0.0846  0.0846  0.0746  0.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39780610
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.89608085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90732732
  PAW double counting   =     28751.38889878   -28817.54690353
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.65475421
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45050799 eV

  energy without entropy =     -627.45050799  energy(sigma->0) =     -627.45050799


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




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


    POTLOK:  cpu time      0.6533: real time      0.6588
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     54.3849: real time     54.8763
 BZINTS: Fermi energy:   -5.275238;  320.000000 electrons
         Band energy:-0.412665E+04;  BLOECHL correction:   -0.005033
       DOS:  cpu time      0.0427: real time      0.0429
    CHARGE:  cpu time      3.6290: real time      3.6626
    MIXING:  cpu time      0.0507: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time     58.7641: real time     59.2951

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) : 0.8446281E-05  ( 0.4787741E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2940214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237672      1.554852     -3.939751 electrons x Angstroem
 Tr[quadrupol]     -5659.420965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522096 eV
 added-field ion interaction         58.297902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19978E-02    rms(broyden)= 0.19978E-02
  rms(prec ) = 0.25102E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0810
  7.1366  4.3789  2.8098  2.8098  1.6276  1.6276  1.0360  1.0360  0.9926  0.9926
  0.9445  0.8570  0.8570  0.4437  0.4437  0.6708  0.6708  0.5521  0.5521  0.4462
  0.4462  0.4743  0.4743  0.4207  0.1867  0.1470  0.0924  0.0846  0.0846  0.0746
  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39785151
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.90127824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90740145
  PAW double counting   =     28751.39647696   -28817.55447959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.64967003
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45049954 eV

  energy without entropy =     -627.45049954  energy(sigma->0) =     -627.45049954


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




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


    POTLOK:  cpu time      0.6494: real time      0.6537
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     54.5689: real time     55.1113
 BZINTS: Fermi energy:   -5.275590;  320.000000 electrons
         Band energy:-0.412677E+04;  BLOECHL correction:   -0.004991
       DOS:  cpu time      0.0431: real time      0.0434
    CHARGE:  cpu time      3.6290: real time      3.6543
    MIXING:  cpu time      0.0489: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     58.9429: real time     59.5156

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.4249590E-04  ( 0.1556046E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2932121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237680      1.554858     -3.939766 electrons x Angstroem
 Tr[quadrupol]     -5659.411359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522100 eV
 added-field ion interaction         58.298128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44640E-02    rms(broyden)= 0.44639E-02
  rms(prec ) = 0.49233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0491
  7.1858  4.3502  2.8072  2.8072  1.6170  1.6170  1.0389  1.0389  0.9895  0.9895
  1.0053  0.8469  0.8469  0.4437  0.4437  0.6672  0.6672  0.5524  0.5524  0.4462
  0.4462  0.4744  0.4744  0.4207  0.1441  0.1867  0.0365  0.0924  0.0846  0.0846
  0.0746  0.1389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39807361
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.77988679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90712319
  PAW double counting   =     28751.39249017   -28817.55049772
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.77095790
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45045704 eV

  energy without entropy =     -627.45045704  energy(sigma->0) =     -627.45045704


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




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


    POTLOK:  cpu time      0.6431: real time      0.6543
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     55.3431: real time     55.8401
 BZINTS: Fermi energy:   -5.275591;  320.000000 electrons
         Band energy:-0.412677E+04;  BLOECHL correction:   -0.004991
       DOS:  cpu time      0.0429: real time      0.0432
    --------------------------------------------
      LOOP:  cpu time     56.0319: real time     56.5405

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.2726447E-06  (-0.8630271E-08)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2932121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.237681      1.554858     -3.939767 electrons x Angstroem
 Tr[quadrupol]     -5659.411355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.522100 eV
 added-field ion interaction         58.298141 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.39808596
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.78016283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90712945
  PAW double counting   =     28751.39319920   -28817.55120712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4126.77069983
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.45045677 eV

  energy without entropy =     -627.45045677  energy(sigma->0) =     -627.45045677


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




 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 -63.2241       2 -63.8310       3 -61.7938       4 -57.0866       5 -58.5441
       6 -57.0865       7 -59.5606       8 -57.1067       9 -58.5441      10 -58.5441
      11 -63.8310      12 -58.5441      13 -60.7416      14 -60.7416      15 -63.2241
      16 -59.5606      17 -61.7938      18 -59.5606      19 -61.7938      20 -61.7938
      21 -57.1067      22 -59.5606      23 -63.8310      24 -57.1067      25 -63.2241
      26 -57.1067      27 -63.2241      28 -60.7416      29 -57.0866      30 -57.0865
      31 -60.7416      32 -63.8309      33 -41.3889      34 -48.0520      35 -42.7318
      36 -44.9670      37 -47.5167      38 -40.9214      39 -43.7816      40 -45.9707
      41 -47.5168      42 -44.9670      43 -47.5167      44 -44.9670      45 -42.7318
      46 -48.0520      47 -40.9214      48 -45.9707      49 -47.5167      50 -40.9215
      51 -42.7318      52 -42.7318      53 -43.7816      54 -41.3889      55 -43.7816
      56 -41.3889      57 -44.9670      58 -48.0521      59 -41.3889      60 -43.7816
      61 -48.0520      62 -45.9707      63 -40.9214      64 -45.9707      65 -77.3107
      66 -76.7002      67 -77.3108      68 -77.3108      69 -77.3108      70 -76.7002
      71 -74.3191      72 -72.1268      73 -75.3792      74 -70.6844      75 -70.6843
      76 -70.6777      77 -70.6777      78 -70.6777      79 -70.6777      80 -70.6844
      81 -70.6844      82 -72.1268      83 -72.1268      84 -73.1411      85 -73.1411
      86 -73.1411      87 -73.1411      88 -72.1268      89 -76.7002      90 -74.3191
      91 -74.3191      92 -75.3792      93 -75.3792      94 -75.3792      95 -74.3191
      96 -76.7002
 
 
 
 E-fermi :  -5.2756     XC(G=0):  -2.1369     alpha+bet : -1.1249

 Fermi energy:        -5.2755906324

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5206      2.00000
      2     -26.4851      2.00000
      3     -26.4851      2.00000
      4     -26.4531      2.00000
      5     -25.8577      2.00000
      6     -25.8267      2.00000
      7     -25.8267      2.00000
      8     -25.7936      2.00000
      9     -24.5442      2.00000
     10     -24.5115      2.00000
     11     -24.5115      2.00000
     12     -24.4789      2.00000
     13     -23.4799      2.00000
     14     -23.4476      2.00000
     15     -23.4476      2.00000
     16     -23.4147      2.00000
     17     -22.3054      2.00000
     18     -22.2728      2.00000
     19     -22.2728      2.00000
     20     -22.2401      2.00000
     21     -21.2803      2.00000
     22     -21.2482      2.00000
     23     -21.2482      2.00000
     24     -21.2152      2.00000
     25     -19.8562      2.00000
     26     -19.8032      2.00000
     27     -19.8032      2.00000
     28     -19.7843      2.00000
     29     -19.7790      2.00000
     30     -19.7739      2.00000
     31     -19.7739      2.00000
     32     -19.7325      2.00000
     33     -18.2495      2.00000
     34     -18.2449      2.00000
     35     -18.2437      2.00000
     36     -18.2437      2.00000
     37     -17.6972      2.00000
     38     -17.6972      2.00000
     39     -17.6856      2.00000
     40     -17.6848      2.00000
     41     -16.4341      2.00000
     42     -16.4329      2.00000
     43     -16.4329      2.00000
     44     -16.3925      2.00000
     45     -15.4309      2.00000
     46     -15.4277      2.00000
     47     -15.4277      2.00000
     48     -15.3842      2.00000
     49     -14.2503      2.00000
     50     -14.2496      2.00000
     51     -14.2496      2.00000
     52     -14.2052      2.00000
     53     -13.2071      2.00000
     54     -13.2071      2.00000
     55     -13.2071      2.00000
     56     -13.1646      2.00000
     57     -12.8859      2.00000
     58     -12.8092      2.00000
     59     -12.8092      2.00000
     60     -12.7804      2.00000
     61     -12.7141      2.00000
     62     -12.6478      2.00000
     63     -12.5617      2.00000
     64     -12.5006      2.00000
     65     -12.5006      2.00000
     66     -12.4321      2.00000
     67     -12.4321      2.00000
     68     -12.1359      2.00000
     69     -12.1345      2.00000
     70     -12.0411      2.00000
     71     -12.0411      2.00000
     72     -11.9719      2.00000
     73     -11.9022      2.00000
     74     -11.8444      2.00000
     75     -11.8409      2.00000
     76     -11.8409      2.00000
     77     -11.8027      2.00000
     78     -11.7892      2.00000
     79     -11.7499      2.00000
     80     -11.7499      2.00000
     81     -11.7146      2.00000
     82     -11.7146      2.00000
     83     -11.7132      2.00000
     84     -11.4746      2.00000
     85     -11.3938      2.00000
     86     -11.3930      2.00000
     87     -11.3930      2.00000
     88     -11.3555      2.00000
     89     -10.8535      2.00000
     90     -10.7201      2.00000
     91     -10.7201      2.00000
     92     -10.6280      2.00000
     93     -10.6171      2.00000
     94     -10.5881      2.00000
     95     -10.4807      2.00000
     96     -10.4539      2.00000
     97     -10.4539      2.00000
     98     -10.4348      2.00000
     99     -10.4348      2.00000
    100     -10.1428      2.00000
    101      -9.7925      2.00000
    102      -9.6705      2.00000
    103      -9.6705      2.00000
    104      -9.5756      2.00000
    105      -9.5366      2.00000
    106      -9.5096      2.00000
    107      -9.3891      2.00000
    108      -9.3817      2.00000
    109      -9.3817      2.00000
    110      -9.3680      2.00000
    111      -9.3680      2.00000
    112      -9.0854      2.00000
    113      -8.6102      2.00000
    114      -8.4674      2.00000
    115      -8.4674      2.00000
    116      -8.3709      2.00000
    117      -8.3648      2.00000
    118      -8.3254      2.00000
    119      -8.2353      2.00000
    120      -8.2093      2.00000
    121      -8.2093      2.00000
    122      -8.1923      2.00000
    123      -8.1923      2.00000
    124      -7.9058      2.00000
    125      -7.6173      2.00000
    126      -7.5365      2.00000
    127      -7.5365      2.00000
    128      -7.4231      2.00000
    129      -7.4168      2.00000
    130      -7.2816      2.00000
    131      -7.1979      2.00000
    132      -7.1979      2.00000
    133      -7.1677      2.00000
    134      -7.1594      2.00000
    135      -7.1594      2.00000
    136      -6.8912      2.00000
    137      -6.1658      2.00000
    138      -6.0812      2.00000
    139      -6.0812      2.00000
    140      -6.0381      2.00000
    141      -5.9923      2.00000
    142      -5.8401      2.00000
    143      -5.8198      2.00000
    144      -5.7968      2.00000
    145      -5.7968      2.00000
    146      -5.7217      2.00000
    147      -5.7217      2.00000
    148      -5.6566      2.00000
    149      -5.6355      2.00000
    150      -5.6355      2.00000
    151      -5.5662      2.00000
    152      -5.4045      2.00000
    153      -5.3930      2.00000
    154      -5.3788      2.00000
    155      -5.3788      2.00000
    156      -5.3140      2.00000
    157      -5.3100      2.00000
    158      -5.2959      2.00000
    159      -5.2959      2.00000
    160      -5.2954      2.00000
    161      -5.2772      1.14801
    162      -5.1038      0.00000
    163      -5.1038      0.00000
    164      -4.8439      0.00000
    165      -4.7482      0.00000
    166      -4.6262      0.00000
    167      -4.6262      0.00000
    168      -4.6090      0.00000
    169      -4.6076      0.00000
    170      -4.1575      0.00000
    171      -3.9969      0.00000
    172      -3.9969      0.00000
    173      -3.9741      0.00000
    174      -3.9619      0.00000
    175      -3.8784      0.00000
    176      -3.8784      0.00000
    177      -3.7349      0.00000
    178      -3.7016      0.00000
    179      -3.6838      0.00000
    180      -3.4954      0.00000
    181      -3.4954      0.00000
    182      -3.3328      0.00000
    183      -3.1200      0.00000
    184      -3.1200      0.00000
    185      -3.1104      0.00000
    186      -2.9840      0.00000
    187      -2.7738      0.00000
    188      -2.7305      0.00000
    189      -2.6117      0.00000
    190      -2.6117      0.00000
    191      -2.5507      0.00000
    192      -2.5507      0.00000
    193      -2.4678      0.00000
    194      -2.4678      0.00000
    195      -2.4493      0.00000
    196      -2.4218      0.00000
    197      -2.3771      0.00000
    198      -2.3771      0.00000
    199      -2.3669      0.00000
    200      -2.1885      0.00000
    201      -2.1246      0.00000
    202      -2.1246      0.00000
    203      -2.0229      0.00000
    204      -2.0229      0.00000
    205      -1.9207      0.00000
    206      -1.9207      0.00000
    207      -1.8136      0.00000
    208      -1.7543      0.00000
    209      -1.7256      0.00000
    210      -1.6153      0.00000
    211      -1.6150      0.00000
    212      -1.5544      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5187      2.00000
      2     -26.4954      2.00000
      3     -26.4752      2.00000
      4     -26.4547      2.00000
      5     -25.8563      2.00000
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      7     -25.8164      2.00000
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     10     -24.5216      2.00000
     11     -24.5014      2.00000
     12     -24.4805      2.00000
     13     -23.4783      2.00000
     14     -23.4577      2.00000
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     16     -23.4163      2.00000
     17     -22.3038      2.00000
     18     -22.2829      2.00000
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     20     -22.2417      2.00000
     21     -21.2788      2.00000
     22     -21.2584      2.00000
     23     -21.2380      2.00000
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     26     -19.8132      2.00000
     27     -19.7981      2.00000
     28     -19.7857      2.00000
     29     -19.7823      2.00000
     30     -19.7798      2.00000
     31     -19.7603      2.00000
     32     -19.7340      2.00000
     33     -18.2492      2.00000
     34     -18.2449      2.00000
     35     -18.2447      2.00000
     36     -18.2433      2.00000
     37     -17.6966      2.00000
     38     -17.6953      2.00000
     39     -17.6869      2.00000
     40     -17.6857      2.00000
     41     -16.4386      2.00000
     42     -16.4354      2.00000
     43     -16.4235      2.00000
     44     -16.3950      2.00000
     45     -15.4344      2.00000
     46     -15.4322      2.00000
     47     -15.4171      2.00000
     48     -15.3868      2.00000
     49     -14.2558      2.00000
     50     -14.2517      2.00000
     51     -14.2393      2.00000
     52     -14.2080      2.00000
     53     -13.2130      2.00000
     54     -13.2086      2.00000
     55     -13.1972      2.00000
     56     -13.1672      2.00000
     57     -12.8783      2.00000
     58     -12.8323      2.00000
     59     -12.7800      2.00000
     60     -12.7654      2.00000
     61     -12.7065      2.00000
     62     -12.6471      2.00000
     63     -12.5503      2.00000
     64     -12.5303      2.00000
     65     -12.5290      2.00000
     66     -12.4875      2.00000
     67     -12.3440      2.00000
     68     -12.1515      2.00000
     69     -12.1399      2.00000
     70     -12.0844      2.00000
     71     -12.0022      2.00000
     72     -11.9626      2.00000
     73     -11.9114      2.00000
     74     -11.8479      2.00000
     75     -11.8456      2.00000
     76     -11.8314      2.00000
     77     -11.8266      2.00000
     78     -11.7964      2.00000
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     80     -11.7404      2.00000
     81     -11.7072      2.00000
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     84     -11.4861      2.00000
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     90     -10.7544      2.00000
     91     -10.6878      2.00000
     92     -10.6236      2.00000
     93     -10.6229      2.00000
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     95     -10.5142      2.00000
     96     -10.4794      2.00000
     97     -10.4735      2.00000
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    116      -8.3673      2.00000
    117      -8.3669      2.00000
    118      -8.3196      2.00000
    119      -8.2689      2.00000
    120      -8.2341      2.00000
    121      -8.2278      2.00000
    122      -8.1954      2.00000
    123      -8.1090      2.00000
    124      -7.9206      2.00000
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    126      -7.5615      2.00000
    127      -7.5088      2.00000
    128      -7.4270      2.00000
    129      -7.4165      2.00000
    130      -7.2829      2.00000
    131      -7.2709      2.00000
    132      -7.1865      2.00000
    133      -7.1623      2.00000
    134      -7.1457      2.00000
    135      -7.1033      2.00000
    136      -6.9062      2.00000
    137      -6.1581      2.00000
    138      -6.0942      2.00000
    139      -6.0667      2.00000
    140      -6.0405      2.00000
    141      -5.9802      2.00000
    142      -5.8379      2.00000
    143      -5.8341      2.00000
    144      -5.8243      2.00000
    145      -5.8022      2.00000
    146      -5.7820      2.00000
    147      -5.6687      2.00000
    148      -5.6568      2.00000
    149      -5.6562      2.00000
    150      -5.5738      2.00000
    151      -5.5707      2.00000
    152      -5.4038      2.00000
    153      -5.4036      2.00000
    154      -5.3914      2.00000
    155      -5.3588      2.00000
    156      -5.3196      2.00000
    157      -5.3069      2.00000
    158      -5.2899      2.00000
    159      -5.2825      2.00000
    160      -5.2802      2.12862
    161      -5.2797      1.08376
    162      -5.1505      0.00000
    163      -5.0390      0.00000
    164      -4.8871      0.00000
    165      -4.7774      0.00000
    166      -4.7145      0.00000
    167      -4.6250      0.00000
    168      -4.6122      0.00000
    169      -4.5395      0.00000
    170      -4.1169      0.00000
    171      -4.0362      0.00000
    172      -3.9600      0.00000
    173      -3.9521      0.00000
    174      -3.9084      0.00000
    175      -3.9020      0.00000
    176      -3.8326      0.00000
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    180      -3.6173      0.00000
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    182      -3.2798      0.00000
    183      -3.2624      0.00000
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    185      -2.9429      0.00000
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    187      -2.7518      0.00000
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    195      -2.4674      0.00000
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    198      -2.3641      0.00000
    199      -2.3555      0.00000
    200      -2.3483      0.00000
    201      -2.2341      0.00000
    202      -2.1986      0.00000
    203      -2.0987      0.00000
    204      -1.9976      0.00000
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    207      -1.8026      0.00000
    208      -1.7892      0.00000
    209      -1.7578      0.00000
    210      -1.6826      0.00000
    211      -1.5926      0.00000
    212      -1.5513      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5132      2.00000
      2     -26.5051      2.00000
      3     -26.4664      2.00000
      4     -26.4593      2.00000
      5     -25.8522      2.00000
      6     -25.8455      2.00000
      7     -25.8071      2.00000
      8     -25.7998      2.00000
      9     -24.5380      2.00000
     10     -24.5307      2.00000
     11     -24.4923      2.00000
     12     -24.4851      2.00000
     13     -23.4738      2.00000
     14     -23.4667      2.00000
     15     -23.4282      2.00000
     16     -23.4209      2.00000
     17     -22.2992      2.00000
     18     -22.2920      2.00000
     19     -22.2536      2.00000
     20     -22.2463      2.00000
     21     -21.2744      2.00000
     22     -21.2674      2.00000
     23     -21.2287      2.00000
     24     -21.2214      2.00000
     25     -19.8428      2.00000
     26     -19.8283      2.00000
     27     -19.7938      2.00000
     28     -19.7893      2.00000
     29     -19.7836      2.00000
     30     -19.7818      2.00000
     31     -19.7478      2.00000
     32     -19.7389      2.00000
     33     -18.2481      2.00000
     34     -18.2466      2.00000
     35     -18.2442      2.00000
     36     -18.2436      2.00000
     37     -17.6939      2.00000
     38     -17.6919      2.00000
     39     -17.6901      2.00000
     40     -17.6883      2.00000
     41     -16.4401      2.00000
     42     -16.4382      2.00000
     43     -16.4124      2.00000
     44     -16.4022      2.00000
     45     -15.4365      2.00000
     46     -15.4349      2.00000
     47     -15.4051      2.00000
     48     -15.3942      2.00000
     49     -14.2572      2.00000
     50     -14.2549      2.00000
     51     -14.2272      2.00000
     52     -14.2159      2.00000
     53     -13.2142      2.00000
     54     -13.2119      2.00000
     55     -13.1855      2.00000
     56     -13.1747      2.00000
     57     -12.8626      2.00000
     58     -12.8483      2.00000
     59     -12.7529      2.00000
     60     -12.7442      2.00000
     61     -12.6759      2.00000
     62     -12.6294      2.00000
     63     -12.6140      2.00000
     64     -12.5793      2.00000
     65     -12.5238      2.00000
     66     -12.4991      2.00000
     67     -12.2647      2.00000
     68     -12.1980      2.00000
     69     -12.1408      2.00000
     70     -12.1223      2.00000
     71     -11.9673      2.00000
     72     -11.9363      2.00000
     73     -11.9355      2.00000
     74     -11.8925      2.00000
     75     -11.8498      2.00000
     76     -11.8482      2.00000
     77     -11.8149      2.00000
     78     -11.8017      2.00000
     79     -11.7810      2.00000
     80     -11.7617      2.00000
     81     -11.6955      2.00000
     82     -11.6900      2.00000
     83     -11.5820      2.00000
     84     -11.5219      2.00000
     85     -11.4006      2.00000
     86     -11.3985      2.00000
     87     -11.3729      2.00000
     88     -11.3637      2.00000
     89     -10.8235      2.00000
     90     -10.7904      2.00000
     91     -10.6593      2.00000
     92     -10.6372      2.00000
     93     -10.6075      2.00000
     94     -10.5729      2.00000
     95     -10.5501      2.00000
     96     -10.5144      2.00000
     97     -10.4571      2.00000
     98     -10.4432      2.00000
     99     -10.2683      2.00000
    100     -10.2017      2.00000
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    160      -5.2754      1.03334
    161      -5.2167     -0.17673
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    182      -3.3450      0.00000
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    187      -2.8480      0.00000
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    189      -2.6882      0.00000
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    200      -2.2631      0.00000
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    208      -1.8519      0.00000
    209      -1.7092      0.00000
    210      -1.6862      0.00000
    211      -1.6363      0.00000
    212      -1.5028      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5188      2.00000
      2     -26.4957      2.00000
      3     -26.4749      2.00000
      4     -26.4546      2.00000
      5     -25.8562      2.00000
      6     -25.8366      2.00000
      7     -25.8166      2.00000
      8     -25.7952      2.00000
      9     -24.5426      2.00000
     10     -24.5216      2.00000
     11     -24.5014      2.00000
     12     -24.4805      2.00000
     13     -23.4783      2.00000
     14     -23.4576      2.00000
     15     -23.4374      2.00000
     16     -23.4163      2.00000
     17     -22.3038      2.00000
     18     -22.2829      2.00000
     19     -22.2627      2.00000
     20     -22.2417      2.00000
     21     -21.2788      2.00000
     22     -21.2583      2.00000
     23     -21.2381      2.00000
     24     -21.2168      2.00000
     25     -19.8534      2.00000
     26     -19.8177      2.00000
     27     -19.7933      2.00000
     28     -19.7847      2.00000
     29     -19.7791      2.00000
     30     -19.7777      2.00000
     31     -19.7654      2.00000
     32     -19.7351      2.00000
     33     -18.2491      2.00000
     34     -18.2448      2.00000
     35     -18.2447      2.00000
     36     -18.2433      2.00000
     37     -17.6964      2.00000
     38     -17.6957      2.00000
     39     -17.6868      2.00000
     40     -17.6859      2.00000
     41     -16.4377      2.00000
     42     -16.4350      2.00000
     43     -16.4244      2.00000
     44     -16.3953      2.00000
     45     -15.4332      2.00000
     46     -15.4318      2.00000
     47     -15.4184      2.00000
     48     -15.3872      2.00000
     49     -14.2546      2.00000
     50     -14.2513      2.00000
     51     -14.2406      2.00000
     52     -14.2084      2.00000
     53     -13.2117      2.00000
     54     -13.2081      2.00000
     55     -13.1985      2.00000
     56     -13.1677      2.00000
     57     -12.8839      2.00000
     58     -12.8411      2.00000
     59     -12.7743      2.00000
     60     -12.7668      2.00000
     61     -12.7041      2.00000
     62     -12.6490      2.00000
     63     -12.5490      2.00000
     64     -12.5415      2.00000
     65     -12.5278      2.00000
     66     -12.4807      2.00000
     67     -12.3426      2.00000
     68     -12.1500      2.00000
     69     -12.1314      2.00000
     70     -12.0721      2.00000
     71     -12.0061      2.00000
     72     -11.9627      2.00000
     73     -11.9111      2.00000
     74     -11.8471      2.00000
     75     -11.8453      2.00000
     76     -11.8325      2.00000
     77     -11.8223      2.00000
     78     -11.7957      2.00000
     79     -11.7928      2.00000
     80     -11.7335      2.00000
     81     -11.7105      2.00000
     82     -11.7035      2.00000
     83     -11.6690      2.00000
     84     -11.4890      2.00000
     85     -11.3973      2.00000
     86     -11.3947      2.00000
     87     -11.3852      2.00000
     88     -11.3581      2.00000
     89     -10.8454      2.00000
     90     -10.7561      2.00000
     91     -10.6860      2.00000
     92     -10.6239      2.00000
     93     -10.6203      2.00000
     94     -10.5800      2.00000
     95     -10.5135      2.00000
     96     -10.4801      2.00000
     97     -10.4732      2.00000
     98     -10.4376      2.00000
     99     -10.3533      2.00000
    100     -10.1587      2.00000
    101      -9.7855      2.00000
    102      -9.7055      2.00000
    103      -9.6352      2.00000
    104      -9.5704      2.00000
    105      -9.5496      2.00000
    106      -9.4940      2.00000
    107      -9.4554      2.00000
    108      -9.3961      2.00000
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    158      -5.2960      2.00000
    159      -5.2948      2.00000
    160      -5.2865      2.00000
    161      -5.2852      1.45044
    162      -5.1485      0.00000
    163      -5.0418      0.00000
    164      -4.8687      0.00000
    165      -4.7862      0.00000
    166      -4.7220      0.00000
    167      -4.5989      0.00000
    168      -4.5768      0.00000
    169      -4.5531      0.00000
    170      -4.1211      0.00000
    171      -4.0667      0.00000
    172      -3.9597      0.00000
    173      -3.9416      0.00000
    174      -3.9250      0.00000
    175      -3.9190      0.00000
    176      -3.8262      0.00000
    177      -3.7313      0.00000
    178      -3.7236      0.00000
    179      -3.7125      0.00000
    180      -3.6645      0.00000
    181      -3.3382      0.00000
    182      -3.2740      0.00000
    183      -3.1653      0.00000
    184      -3.0743      0.00000
    185      -3.0440      0.00000
    186      -2.9634      0.00000
    187      -2.9469      0.00000
    188      -2.8406      0.00000
    189      -2.7496      0.00000
    190      -2.6879      0.00000
    191      -2.6013      0.00000
    192      -2.5955      0.00000
    193      -2.5518      0.00000
    194      -2.4641      0.00000
    195      -2.4223      0.00000
    196      -2.3801      0.00000
    197      -2.3773      0.00000
    198      -2.3705      0.00000
    199      -2.1987      0.00000
    200      -2.1909      0.00000
    201      -2.0947      0.00000
    202      -2.0171      0.00000
    203      -1.9773      0.00000
    204      -1.8978      0.00000
    205      -1.8767      0.00000
    206      -1.8504      0.00000
    207      -1.7956      0.00000
    208      -1.7649      0.00000
    209      -1.7392      0.00000
    210      -1.6535      0.00000
    211      -1.6316      0.00000
    212      -1.5371      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5143      2.00000
      2     -26.5044      2.00000
      3     -26.4657      2.00000
      4     -26.4597      2.00000
      5     -25.8517      2.00000
      6     -25.8458      2.00000
      7     -25.8074      2.00000
      8     -25.7998      2.00000
      9     -24.5381      2.00000
     10     -24.5306      2.00000
     11     -24.4922      2.00000
     12     -24.4852      2.00000
     13     -23.4737      2.00000
     14     -23.4667      2.00000
     15     -23.4282      2.00000
     16     -23.4210      2.00000
     17     -22.2992      2.00000
     18     -22.2919      2.00000
     19     -22.2535      2.00000
     20     -22.2465      2.00000
     21     -21.2742      2.00000
     22     -21.2674      2.00000
     23     -21.2288      2.00000
     24     -21.2215      2.00000
     25     -19.8496      2.00000
     26     -19.8214      2.00000
     27     -19.7915      2.00000
     28     -19.7907      2.00000
     29     -19.7848      2.00000
     30     -19.7744      2.00000
     31     -19.7570      2.00000
     32     -19.7367      2.00000
     33     -18.2481      2.00000
     34     -18.2463      2.00000
     35     -18.2444      2.00000
     36     -18.2433      2.00000
     37     -17.6990      2.00000
     38     -17.6970      2.00000
     39     -17.6846      2.00000
     40     -17.6839      2.00000
     41     -16.4464      2.00000
     42     -16.4303      2.00000
     43     -16.4191      2.00000
     44     -16.3967      2.00000
     45     -15.4429      2.00000
     46     -15.4266      2.00000
     47     -15.4120      2.00000
     48     -15.3889      2.00000
     49     -14.2638      2.00000
     50     -14.2464      2.00000
     51     -14.2344      2.00000
     52     -14.2103      2.00000
     53     -13.2206      2.00000
     54     -13.2034      2.00000
     55     -13.1926      2.00000
     56     -13.1693      2.00000
     57     -12.8649      2.00000
     58     -12.8616      2.00000
     59     -12.7600      2.00000
     60     -12.7485      2.00000
     61     -12.6710      2.00000
     62     -12.6664      2.00000
     63     -12.5992      2.00000
     64     -12.5777      2.00000
     65     -12.5382      2.00000
     66     -12.4589      2.00000
     67     -12.2608      2.00000
     68     -12.1973      2.00000
     69     -12.1186      2.00000
     70     -12.1163      2.00000
     71     -11.9730      2.00000
     72     -11.9304      2.00000
     73     -11.9265      2.00000
     74     -11.8939      2.00000
     75     -11.8570      2.00000
     76     -11.8399      2.00000
     77     -11.8223      2.00000
     78     -11.7955      2.00000
     79     -11.7933      2.00000
     80     -11.7488      2.00000
     81     -11.7182      2.00000
     82     -11.6806      2.00000
     83     -11.5881      2.00000
     84     -11.5276      2.00000
     85     -11.4059      2.00000
     86     -11.3906      2.00000
     87     -11.3791      2.00000
     88     -11.3597      2.00000
     89     -10.8163      2.00000
     90     -10.7973      2.00000
     91     -10.6636      2.00000
     92     -10.6103      2.00000
     93     -10.6012      2.00000
     94     -10.5990      2.00000
     95     -10.5722      2.00000
     96     -10.4910      2.00000
     97     -10.4885      2.00000
     98     -10.4145      2.00000
     99     -10.2694      2.00000
    100     -10.2039      2.00000
    101      -9.7590      2.00000
    102      -9.7467      2.00000
    103      -9.6116      2.00000
    104      -9.5548      2.00000
    105      -9.5465      2.00000
    106      -9.5174      2.00000
    107      -9.4981      2.00000
    108      -9.4062      2.00000
    109      -9.3982      2.00000
    110      -9.3341      2.00000
    111      -9.2113      2.00000
    112      -9.1456      2.00000
    113      -8.5722      2.00000
    114      -8.5514      2.00000
    115      -8.4051      2.00000
    116      -8.3559      2.00000
    117      -8.3466      2.00000
    118      -8.3410      2.00000
    119      -8.3235      2.00000
    120      -8.2445      2.00000
    121      -8.2429      2.00000
    122      -8.1702      2.00000
    123      -8.0306      2.00000
    124      -7.9658      2.00000
    125      -7.5933      2.00000
    126      -7.5917      2.00000
    127      -7.4880      2.00000
    128      -7.4333      2.00000
    129      -7.3886      2.00000
    130      -7.3502      2.00000
    131      -7.2709      2.00000
    132      -7.1959      2.00000
    133      -7.1768      2.00000
    134      -7.1236      2.00000
    135      -7.0206      2.00000
    136      -6.9530      2.00000
    137      -6.1290      2.00000
    138      -6.1255      2.00000
    139      -6.0645      2.00000
    140      -6.0245      2.00000
    141      -5.9655      2.00000
    142      -5.9060      2.00000
    143      -5.8560      2.00000
    144      -5.8245      2.00000
    145      -5.7975      2.00000
    146      -5.7499      2.00000
    147      -5.6892      2.00000
    148      -5.6449      2.00000
    149      -5.6244      2.00000
    150      -5.5930      2.00000
    151      -5.5178      2.00000
    152      -5.4374      2.00000
    153      -5.4011      2.00000
    154      -5.3983      2.00000
    155      -5.3378      2.00000
    156      -5.3157      2.00000
    157      -5.3020      2.00000
    158      -5.2992      2.00000
    159      -5.2951      2.00000
    160      -5.2839      2.16075
    161      -5.2294     -0.48031
    162      -5.2293      0.00000
    163      -5.0315      0.00000
    164      -4.8189      0.00000
    165      -4.7498      0.00000
    166      -4.7396      0.00000
    167      -4.6333      0.00000
    168      -4.6052      0.00000
    169      -4.5884      0.00000
    170      -4.0685      0.00000
    171      -4.0324      0.00000
    172      -3.9981      0.00000
    173      -3.9757      0.00000
    174      -3.9092      0.00000
    175      -3.8675      0.00000
    176      -3.7891      0.00000
    177      -3.7120      0.00000
    178      -3.6916      0.00000
    179      -3.6753      0.00000
    180      -3.6363      0.00000
    181      -3.4391      0.00000
    182      -3.3781      0.00000
    183      -3.2560      0.00000
    184      -3.2093      0.00000
    185      -2.9271      0.00000
    186      -2.8894      0.00000
    187      -2.7225      0.00000
    188      -2.7107      0.00000
    189      -2.7100      0.00000
    190      -2.6830      0.00000
    191      -2.6681      0.00000
    192      -2.6214      0.00000
    193      -2.5991      0.00000
    194      -2.5644      0.00000
    195      -2.4430      0.00000
    196      -2.4142      0.00000
    197      -2.3788      0.00000
    198      -2.3418      0.00000
    199      -2.3072      0.00000
    200      -2.2914      0.00000
    201      -2.2258      0.00000
    202      -2.2097      0.00000
    203      -2.1334      0.00000
    204      -2.0437      0.00000
    205      -1.9780      0.00000
    206      -1.9385      0.00000
    207      -1.7500      0.00000
    208      -1.7218      0.00000
    209      -1.6955      0.00000
    210      -1.6557      0.00000
    211      -1.6508      0.00000
    212      -1.6084      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5118      2.00000
      2     -26.5065      2.00000
      3     -26.4672      2.00000
      4     -26.4585      2.00000
      5     -25.8529      2.00000
      6     -25.8448      2.00000
      7     -25.8069      2.00000
      8     -25.8000      2.00000
      9     -24.5378      2.00000
     10     -24.5309      2.00000
     11     -24.4925      2.00000
     12     -24.4849      2.00000
     13     -23.4739      2.00000
     14     -23.4667      2.00000
     15     -23.4283      2.00000
     16     -23.4209      2.00000
     17     -22.2991      2.00000
     18     -22.2921      2.00000
     19     -22.2537      2.00000
     20     -22.2462      2.00000
     21     -21.2746      2.00000
     22     -21.2672      2.00000
     23     -21.2287      2.00000
     24     -21.2214      2.00000
     25     -19.8396      2.00000
     26     -19.8300      2.00000
     27     -19.7999      2.00000
     28     -19.7951      2.00000
     29     -19.7812      2.00000
     30     -19.7717      2.00000
     31     -19.7472      2.00000
     32     -19.7416      2.00000
     33     -18.2479      2.00000
     34     -18.2468      2.00000
     35     -18.2440      2.00000
     36     -18.2438      2.00000
     37     -17.6987      2.00000
     38     -17.6960      2.00000
     39     -17.6852      2.00000
     40     -17.6842      2.00000
     41     -16.4497      2.00000
     42     -16.4283      2.00000
     43     -16.4119      2.00000
     44     -16.4028      2.00000
     45     -15.4469      2.00000
     46     -15.4243      2.00000
     47     -15.4040      2.00000
     48     -15.3954      2.00000
     49     -14.2672      2.00000
     50     -14.2446      2.00000
     51     -14.2261      2.00000
     52     -14.2171      2.00000
     53     -13.2238      2.00000
     54     -13.2018      2.00000
     55     -13.1847      2.00000
     56     -13.1757      2.00000
     57     -12.8721      2.00000
     58     -12.8365      2.00000
     59     -12.7479      2.00000
     60     -12.7275      2.00000
     61     -12.6683      2.00000
     62     -12.6672      2.00000
     63     -12.6300      2.00000
     64     -12.5688      2.00000
     65     -12.5610      2.00000
     66     -12.4514      2.00000
     67     -12.2681      2.00000
     68     -12.1950      2.00000
     69     -12.1554      2.00000
     70     -12.1044      2.00000
     71     -11.9565      2.00000
     72     -11.9464      2.00000
     73     -11.9419      2.00000
     74     -11.8857      2.00000
     75     -11.8608      2.00000
     76     -11.8371      2.00000
     77     -11.8127      2.00000
     78     -11.8039      2.00000
     79     -11.7809      2.00000
     80     -11.7638      2.00000
     81     -11.7162      2.00000
     82     -11.6692      2.00000
     83     -11.5828      2.00000
     84     -11.5219      2.00000
     85     -11.4092      2.00000
     86     -11.3895      2.00000
     87     -11.3717      2.00000
     88     -11.3652      2.00000
     89     -10.8331      2.00000
     90     -10.7784      2.00000
     91     -10.6446      2.00000
     92     -10.6400      2.00000
     93     -10.6127      2.00000
     94     -10.5698      2.00000
     95     -10.5692      2.00000
     96     -10.5078      2.00000
     97     -10.4920      2.00000
     98     -10.4079      2.00000
     99     -10.2700      2.00000
    100     -10.2002      2.00000
    101      -9.7815      2.00000
    102      -9.7259      2.00000
    103      -9.5903      2.00000
    104      -9.5847      2.00000
    105      -9.5591      2.00000
    106      -9.5118      2.00000
    107      -9.4735      2.00000
    108      -9.4247      2.00000
    109      -9.3998      2.00000
    110      -9.3265      2.00000
    111      -9.2104      2.00000
    112      -9.1418      2.00000
    113      -8.5902      2.00000
    114      -8.5332      2.00000
    115      -8.3841      2.00000
    116      -8.3825      2.00000
    117      -8.3603      2.00000
    118      -8.3185      2.00000
    119      -8.3180      2.00000
    120      -8.2616      2.00000
    121      -8.2446      2.00000
    122      -8.1634      2.00000
    123      -8.0304      2.00000
    124      -7.9621      2.00000
    125      -7.6182      2.00000
    126      -7.5681      2.00000
    127      -7.4682      2.00000
    128      -7.4584      2.00000
    129      -7.3992      2.00000
    130      -7.3465      2.00000
    131      -7.2516      2.00000
    132      -7.2138      2.00000
    133      -7.1793      2.00000
    134      -7.1146      2.00000
    135      -7.0199      2.00000
    136      -6.9490      2.00000
    137      -6.1537      2.00000
    138      -6.0858      2.00000
    139      -6.0613      2.00000
    140      -6.0222      2.00000
    141      -5.9501      2.00000
    142      -5.9256      2.00000
    143      -5.8639      2.00000
    144      -5.8352      2.00000
    145      -5.8117      2.00000
    146      -5.7882      2.00000
    147      -5.6771      2.00000
    148      -5.6331      2.00000
    149      -5.6287      2.00000
    150      -5.5929      2.00000
    151      -5.4805      2.00000
    152      -5.4516      2.00000
    153      -5.4018      2.00000
    154      -5.3967      2.00000
    155      -5.3361      2.00000
    156      -5.3322      2.00000
    157      -5.3060      2.00000
    158      -5.2881      2.00000
    159      -5.2865      2.00000
    160      -5.2745      0.39311
    161      -5.2738      0.09534
    162      -5.1284      0.00000
    163      -5.0019      0.00000
    164      -4.9294      0.00000
    165      -4.7731      0.00000
    166      -4.7683      0.00000
    167      -4.6871      0.00000
    168      -4.6222      0.00000
    169      -4.4585      0.00000
    170      -4.1038      0.00000
    171      -4.0454      0.00000
    172      -4.0233      0.00000
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    174      -3.8692      0.00000
    175      -3.7902      0.00000
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    177      -3.7014      0.00000
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    180      -3.5245      0.00000
    181      -3.4547      0.00000
    182      -3.4239      0.00000
    183      -3.1698      0.00000
    184      -3.1686      0.00000
    185      -3.1100      0.00000
    186      -2.9388      0.00000
    187      -2.8180      0.00000
    188      -2.8093      0.00000
    189      -2.7557      0.00000
    190      -2.6769      0.00000
    191      -2.6230      0.00000
    192      -2.6117      0.00000
    193      -2.5998      0.00000
    194      -2.5493      0.00000
    195      -2.4701      0.00000
    196      -2.4599      0.00000
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    198      -2.4098      0.00000
    199      -2.4045      0.00000
    200      -2.3445      0.00000
    201      -2.2477      0.00000
    202      -2.2347      0.00000
    203      -2.2302      0.00000
    204      -2.0301      0.00000
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    206      -1.9895      0.00000
    207      -1.8726      0.00000
    208      -1.8032      0.00000
    209      -1.7077      0.00000
    210      -1.6955      0.00000
    211      -1.5888      0.00000
    212      -1.5645      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5171      2.00000
      2     -26.4965      2.00000
      3     -26.4763      2.00000
      4     -26.4540      2.00000
      5     -25.8571      2.00000
      6     -25.8363      2.00000
      7     -25.8160      2.00000
      8     -25.7953      2.00000
      9     -24.5425      2.00000
     10     -24.5218      2.00000
     11     -24.5016      2.00000
     12     -24.4803      2.00000
     13     -23.4785      2.00000
     14     -23.4577      2.00000
     15     -23.4374      2.00000
     16     -23.4162      2.00000
     17     -22.3037      2.00000
     18     -22.2830      2.00000
     19     -22.2628      2.00000
     20     -22.2415      2.00000
     21     -21.2791      2.00000
     22     -21.2582      2.00000
     23     -21.2379      2.00000
     24     -21.2167      2.00000
     25     -19.8417      2.00000
     26     -19.8248      2.00000
     27     -19.8078      2.00000
     28     -19.7915      2.00000
     29     -19.7799      2.00000
     30     -19.7703      2.00000
     31     -19.7503      2.00000
     32     -19.7399      2.00000
     33     -18.2491      2.00000
     34     -18.2453      2.00000
     35     -18.2443      2.00000
     36     -18.2437      2.00000
     37     -17.6956      2.00000
     38     -17.6931      2.00000
     39     -17.6883      2.00000
     40     -17.6872      2.00000
     41     -16.4475      2.00000
     42     -16.4279      2.00000
     43     -16.4130      2.00000
     44     -16.4044      2.00000
     45     -15.4449      2.00000
     46     -15.4235      2.00000
     47     -15.4064      2.00000
     48     -15.3960      2.00000
     49     -14.2647      2.00000
     50     -14.2445      2.00000
     51     -14.2282      2.00000
     52     -14.2177      2.00000
     53     -13.2214      2.00000
     54     -13.2020      2.00000
     55     -13.1862      2.00000
     56     -13.1766      2.00000
     57     -12.8791      2.00000
     58     -12.8132      2.00000
     59     -12.7740      2.00000
     60     -12.7251      2.00000
     61     -12.7122      2.00000
     62     -12.6098      2.00000
     63     -12.6027      2.00000
     64     -12.5979      2.00000
     65     -12.5090      2.00000
     66     -12.4699      2.00000
     67     -12.3502      2.00000
     68     -12.1673      2.00000
     69     -12.1513      2.00000
     70     -12.0790      2.00000
     71     -11.9939      2.00000
     72     -11.9689      2.00000
     73     -11.9253      2.00000
     74     -11.8585      2.00000
     75     -11.8360      2.00000
     76     -11.8287      2.00000
     77     -11.8170      2.00000
     78     -11.8030      2.00000
     79     -11.7771      2.00000
     80     -11.7626      2.00000
     81     -11.7136      2.00000
     82     -11.6746      2.00000
     83     -11.6523      2.00000
     84     -11.4813      2.00000
     85     -11.4070      2.00000
     86     -11.3897      2.00000
     87     -11.3742      2.00000
     88     -11.3648      2.00000
     89     -10.8559      2.00000
     90     -10.7405      2.00000
     91     -10.6754      2.00000
     92     -10.6331      2.00000
     93     -10.6328      2.00000
     94     -10.5318      2.00000
     95     -10.5279      2.00000
     96     -10.5273      2.00000
     97     -10.4766      2.00000
     98     -10.4201      2.00000
     99     -10.3484      2.00000
    100     -10.1557      2.00000
    101      -9.8013      2.00000
    102      -9.6912      2.00000
    103      -9.6225      2.00000
    104      -9.5797      2.00000
    105      -9.5735      2.00000
    106      -9.4622      2.00000
    107      -9.4472      2.00000
    108      -9.4379      2.00000
    109      -9.3921      2.00000
    110      -9.3366      2.00000
    111      -9.2880      2.00000
    112      -9.0974      2.00000
    113      -8.6140      2.00000
    114      -8.4922      2.00000
    115      -8.4196      2.00000
    116      -8.3777      2.00000
    117      -8.3724      2.00000
    118      -8.2827      2.00000
    119      -8.2803      2.00000
    120      -8.2802      2.00000
    121      -8.2293      2.00000
    122      -8.1755      2.00000
    123      -8.1069      2.00000
    124      -7.9181      2.00000
    125      -7.6310      2.00000
    126      -7.5451      2.00000
    127      -7.4924      2.00000
    128      -7.4495      2.00000
    129      -7.4241      2.00000
    130      -7.2855      2.00000
    131      -7.2350      2.00000
    132      -7.2210      2.00000
    133      -7.1761      2.00000
    134      -7.1223      2.00000
    135      -7.1006      2.00000
    136      -6.9035      2.00000
    137      -6.1709      2.00000
    138      -6.0583      2.00000
    139      -6.0576      2.00000
    140      -6.0370      2.00000
    141      -5.9809      2.00000
    142      -5.8790      2.00000
    143      -5.8584      2.00000
    144      -5.8200      2.00000
    145      -5.8133      2.00000
    146      -5.8015      2.00000
    147      -5.6720      2.00000
    148      -5.6708      2.00000
    149      -5.6211      2.00000
    150      -5.5752      2.00000
    151      -5.5378      2.00000
    152      -5.4064      2.00000
    153      -5.4036      2.00000
    154      -5.3902      2.00000
    155      -5.3576      2.00000
    156      -5.3318      2.00000
    157      -5.3108      2.00000
    158      -5.2858      2.00000
    159      -5.2806      2.00000
    160      -5.2763      1.97493
    161      -5.2722      0.00209
    162      -5.0550      0.00000
    163      -5.0026      0.00000
    164      -4.9425      0.00000
    165      -4.9047      0.00000
    166      -4.7455      0.00000
    167      -4.6759      0.00000
    168      -4.6316      0.00000
    169      -4.2885      0.00000
    170      -4.2417      0.00000
    171      -4.0847      0.00000
    172      -4.0777      0.00000
    173      -3.8698      0.00000
    174      -3.8584      0.00000
    175      -3.8149      0.00000
    176      -3.7605      0.00000
    177      -3.7138      0.00000
    178      -3.7090      0.00000
    179      -3.5863      0.00000
    180      -3.5703      0.00000
    181      -3.3295      0.00000
    182      -3.3230      0.00000
    183      -3.1549      0.00000
    184      -3.1312      0.00000
    185      -3.1042      0.00000
    186      -2.9810      0.00000
    187      -2.9132      0.00000
    188      -2.8887      0.00000
    189      -2.8650      0.00000
    190      -2.8076      0.00000
    191      -2.6510      0.00000
    192      -2.5905      0.00000
    193      -2.5690      0.00000
    194      -2.5457      0.00000
    195      -2.5011      0.00000
    196      -2.4571      0.00000
    197      -2.4559      0.00000
    198      -2.3948      0.00000
    199      -2.3486      0.00000
    200      -2.3038      0.00000
    201      -2.2567      0.00000
    202      -2.1980      0.00000
    203      -2.0875      0.00000
    204      -2.0818      0.00000
    205      -1.9744      0.00000
    206      -1.8381      0.00000
    207      -1.7640      0.00000
    208      -1.7593      0.00000
    209      -1.7153      0.00000
    210      -1.6773      0.00000
    211      -1.6601      0.00000
    212      -1.5169      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5197      2.00000
      2     -26.4861      2.00000
      3     -26.4856      2.00000
      4     -26.4527      2.00000
      5     -25.8582      2.00000
      6     -25.8266      2.00000
      7     -25.8262      2.00000
      8     -25.7936      2.00000
      9     -24.5441      2.00000
     10     -24.5116      2.00000
     11     -24.5116      2.00000
     12     -24.4788      2.00000
     13     -23.4799      2.00000
     14     -23.4476      2.00000
     15     -23.4475      2.00000
     16     -23.4146      2.00000
     17     -22.3053      2.00000
     18     -22.2729      2.00000
     19     -22.2729      2.00000
     20     -22.2400      2.00000
     21     -21.2805      2.00000
     22     -21.2482      2.00000
     23     -21.2481      2.00000
     24     -21.2151      2.00000
     25     -19.8504      2.00000
     26     -19.8139      2.00000
     27     -19.8080      2.00000
     28     -19.7852      2.00000
     29     -19.7808      2.00000
     30     -19.7691      2.00000
     31     -19.7628      2.00000
     32     -19.7360      2.00000
     33     -18.2495      2.00000
     34     -18.2447      2.00000
     35     -18.2440      2.00000
     36     -18.2439      2.00000
     37     -17.6924      2.00000
     38     -17.6918      2.00000
     39     -17.6910      2.00000
     40     -17.6893      2.00000
     41     -16.4416      2.00000
     42     -16.4272      2.00000
     43     -16.4256      2.00000
     44     -16.3983      2.00000
     45     -15.4388      2.00000
     46     -15.4221      2.00000
     47     -15.4199      2.00000
     48     -15.3899      2.00000
     49     -14.2583      2.00000
     50     -14.2438      2.00000
     51     -14.2417      2.00000
     52     -14.2113      2.00000
     53     -13.2151      2.00000
     54     -13.2015      2.00000
     55     -13.1992      2.00000
     56     -13.1704      2.00000
     57     -12.8862      2.00000
     58     -12.8100      2.00000
     59     -12.7957      2.00000
     60     -12.7466      2.00000
     61     -12.7229      2.00000
     62     -12.6271      2.00000
     63     -12.5675      2.00000
     64     -12.5443      2.00000
     65     -12.5083      2.00000
     66     -12.4323      2.00000
     67     -12.4293      2.00000
     68     -12.1517      2.00000
     69     -12.1346      2.00000
     70     -12.0437      2.00000
     71     -12.0323      2.00000
     72     -11.9762      2.00000
     73     -11.9119      2.00000
     74     -11.8524      2.00000
     75     -11.8344      2.00000
     76     -11.8328      2.00000
     77     -11.7957      2.00000
     78     -11.7889      2.00000
     79     -11.7569      2.00000
     80     -11.7557      2.00000
     81     -11.7167      2.00000
     82     -11.7167      2.00000
     83     -11.6925      2.00000
     84     -11.4712      2.00000
     85     -11.4011      2.00000
     86     -11.3888      2.00000
     87     -11.3857      2.00000
     88     -11.3600      2.00000
     89     -10.8600      2.00000
     90     -10.7145      2.00000
     91     -10.7103      2.00000
     92     -10.6355      2.00000
     93     -10.6279      2.00000
     94     -10.5557      2.00000
     95     -10.4888      2.00000
     96     -10.4871      2.00000
     97     -10.4457      2.00000
     98     -10.4335      2.00000
     99     -10.4267      2.00000
    100     -10.1414      2.00000
    101      -9.8015      2.00000
    102      -9.6633      2.00000
    103      -9.6608      2.00000
    104      -9.5824      2.00000
    105      -9.5605      2.00000
    106      -9.4712      2.00000
    107      -9.4060      2.00000
    108      -9.4047      2.00000
    109      -9.3717      2.00000
    110      -9.3637      2.00000
    111      -9.3591      2.00000
    112      -9.0837      2.00000
    113      -8.6173      2.00000
    114      -8.4615      2.00000
    115      -8.4579      2.00000
    116      -8.3792      2.00000
    117      -8.3693      2.00000
    118      -8.3016      2.00000
    119      -8.2427      2.00000
    120      -8.2423      2.00000
    121      -8.2009      2.00000
    122      -8.1903      2.00000
    123      -8.1827      2.00000
    124      -7.9043      2.00000
    125      -7.6280      2.00000
    126      -7.5283      2.00000
    127      -7.5251      2.00000
    128      -7.4338      2.00000
    129      -7.4284      2.00000
    130      -7.2562      2.00000
    131      -7.2067      2.00000
    132      -7.2042      2.00000
    133      -7.1726      2.00000
    134      -7.1700      2.00000
    135      -7.1420      2.00000
    136      -6.8895      2.00000
    137      -6.1736      2.00000
    138      -6.0660      2.00000
    139      -6.0555      2.00000
    140      -6.0515      2.00000
    141      -5.9940      2.00000
    142      -5.8484      2.00000
    143      -5.8286      2.00000
    144      -5.8266      2.00000
    145      -5.8032      2.00000
    146      -5.7533      2.00000
    147      -5.7059      2.00000
    148      -5.6674      2.00000
    149      -5.6072      2.00000
    150      -5.6056      2.00000
    151      -5.5673      2.00000
    152      -5.4044      2.00000
    153      -5.3956      2.00000
    154      -5.3796      2.00000
    155      -5.3763      2.00000
    156      -5.3205      2.00000
    157      -5.3086      2.00000
    158      -5.2934      2.00000
    159      -5.2869      2.00000
    160      -5.2842      2.04314
    161      -5.2721      0.27350
    162      -5.0437      0.00000
    163      -5.0388      0.00000
    164      -4.9816      0.00000
    165      -4.8619      0.00000
    166      -4.6747      0.00000
    167      -4.6402      0.00000
    168      -4.6126      0.00000
    169      -4.4443      0.00000
    170      -4.1134      0.00000
    171      -4.1044      0.00000
    172      -4.0405      0.00000
    173      -3.9006      0.00000
    174      -3.8469      0.00000
    175      -3.8435      0.00000
    176      -3.8250      0.00000
    177      -3.7679      0.00000
    178      -3.7068      0.00000
    179      -3.6653      0.00000
    180      -3.6002      0.00000
    181      -3.5697      0.00000
    182      -3.1635      0.00000
    183      -3.0920      0.00000
    184      -3.0530      0.00000
    185      -2.9780      0.00000
    186      -2.9262      0.00000
    187      -2.9152      0.00000
    188      -2.8182      0.00000
    189      -2.7993      0.00000
    190      -2.7492      0.00000
    191      -2.6406      0.00000
    192      -2.5748      0.00000
    193      -2.5672      0.00000
    194      -2.5447      0.00000
    195      -2.5106      0.00000
    196      -2.4656      0.00000
    197      -2.4358      0.00000
    198      -2.4114      0.00000
    199      -2.3976      0.00000
    200      -2.3917      0.00000
    201      -2.1929      0.00000
    202      -2.1864      0.00000
    203      -1.9415      0.00000
    204      -1.9278      0.00000
    205      -1.9236      0.00000
    206      -1.7901      0.00000
    207      -1.6843      0.00000
    208      -1.6825      0.00000
    209      -1.5697      0.00000
    210      -1.5521      0.00000
    211      -1.4985      0.00000
    212      -1.4341      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5135      2.00000
      2     -26.5055      2.00000
      3     -26.4660      2.00000
      4     -26.4590      2.00000
      5     -25.8520      2.00000
      6     -25.8453      2.00000
      7     -25.8074      2.00000
      8     -25.8000      2.00000
      9     -24.5380      2.00000
     10     -24.5307      2.00000
     11     -24.4923      2.00000
     12     -24.4851      2.00000
     13     -23.4738      2.00000
     14     -23.4666      2.00000
     15     -23.4283      2.00000
     16     -23.4210      2.00000
     17     -22.2992      2.00000
     18     -22.2920      2.00000
     19     -22.2536      2.00000
     20     -22.2464      2.00000
     21     -21.2743      2.00000
     22     -21.2672      2.00000
     23     -21.2289      2.00000
     24     -21.2215      2.00000
     25     -19.8452      2.00000
     26     -19.8327      2.00000
     27     -19.7884      2.00000
     28     -19.7860      2.00000
     29     -19.7792      2.00000
     30     -19.7789      2.00000
     31     -19.7534      2.00000
     32     -19.7424      2.00000
     33     -18.2479      2.00000
     34     -18.2463      2.00000
     35     -18.2441      2.00000
     36     -18.2436      2.00000
     37     -17.6936      2.00000
     38     -17.6925      2.00000
     39     -17.6899      2.00000
     40     -17.6888      2.00000
     41     -16.4387      2.00000
     42     -16.4372      2.00000
     43     -16.4136      2.00000
     44     -16.4030      2.00000
     45     -15.4348      2.00000
     46     -15.4337      2.00000
     47     -15.4067      2.00000
     48     -15.3954      2.00000
     49     -14.2555      2.00000
     50     -14.2537      2.00000
     51     -14.2288      2.00000
     52     -14.2171      2.00000
     53     -13.2124      2.00000
     54     -13.2105      2.00000
     55     -13.1874      2.00000
     56     -13.1761      2.00000
     57     -12.8776      2.00000
     58     -12.8643      2.00000
     59     -12.7463      2.00000
     60     -12.7426      2.00000
     61     -12.6693      2.00000
     62     -12.6409      2.00000
     63     -12.6078      2.00000
     64     -12.5984      2.00000
     65     -12.5203      2.00000
     66     -12.4930      2.00000
     67     -12.2606      2.00000
     68     -12.1940      2.00000
     69     -12.1184      2.00000
     70     -12.0982      2.00000
     71     -11.9691      2.00000
     72     -11.9353      2.00000
     73     -11.9347      2.00000
     74     -11.8883      2.00000
     75     -11.8488      2.00000
     76     -11.8475      2.00000
     77     -11.8159      2.00000
     78     -11.8026      2.00000
     79     -11.7779      2.00000
     80     -11.7555      2.00000
     81     -11.7045      2.00000
     82     -11.7005      2.00000
     83     -11.5930      2.00000
     84     -11.5303      2.00000
     85     -11.3981      2.00000
     86     -11.3967      2.00000
     87     -11.3753      2.00000
     88     -11.3654      2.00000
     89     -10.8231      2.00000
     90     -10.7916      2.00000
     91     -10.6562      2.00000
     92     -10.6334      2.00000
     93     -10.6074      2.00000
     94     -10.5714      2.00000
     95     -10.5544      2.00000
     96     -10.5175      2.00000
     97     -10.4561      2.00000
     98     -10.4411      2.00000
     99     -10.2721      2.00000
    100     -10.2040      2.00000
    101      -9.7661      2.00000
    102      -9.7381      2.00000
    103      -9.6019      2.00000
    104      -9.5729      2.00000
    105      -9.5518      2.00000
    106      -9.5141      2.00000
    107      -9.4644      2.00000
    108      -9.4296      2.00000
    109      -9.3699      2.00000
    110      -9.3584      2.00000
    111      -9.2145      2.00000
    112      -9.1465      2.00000
    113      -8.5784      2.00000
    114      -8.5447      2.00000
    115      -8.3980      2.00000
    116      -8.3745      2.00000
    117      -8.3542      2.00000
    118      -8.3221      2.00000
    119      -8.3028      2.00000
    120      -8.2696      2.00000
    121      -8.2108      2.00000
    122      -8.1960      2.00000
    123      -8.0335      2.00000
    124      -7.9663      2.00000
    125      -7.6009      2.00000
    126      -7.5838      2.00000
    127      -7.4761      2.00000
    128      -7.4475      2.00000
    129      -7.3914      2.00000
    130      -7.3457      2.00000
    131      -7.2462      2.00000
    132      -7.2146      2.00000
    133      -7.1538      2.00000
    134      -7.1462      2.00000
    135      -7.0241      2.00000
    136      -6.9539      2.00000
    137      -6.1381      2.00000
    138      -6.1173      2.00000
    139      -6.0479      2.00000
    140      -6.0398      2.00000
    141      -5.9723      2.00000
    142      -5.9302      2.00000
    143      -5.8360      2.00000
    144      -5.8211      2.00000
    145      -5.7828      2.00000
    146      -5.7458      2.00000
    147      -5.6716      2.00000
    148      -5.6614      2.00000
    149      -5.6257      2.00000
    150      -5.5904      2.00000
    151      -5.5101      2.00000
    152      -5.4503      2.00000
    153      -5.4016      2.00000
    154      -5.3975      2.00000
    155      -5.3369      2.00000
    156      -5.3122      2.00000
    157      -5.2994      2.00000
    158      -5.2987      2.00000
    159      -5.2975      2.00000
    160      -5.2966      2.00000
    161      -5.2321     -0.37833
    162      -5.1843      0.00000
    163      -4.9621      0.00000
    164      -4.8839      0.00000
    165      -4.8705      0.00000
    166      -4.8288      0.00000
    167      -4.5822      0.00000
    168      -4.5693      0.00000
    169      -4.4217      0.00000
    170      -4.2432      0.00000
    171      -4.0375      0.00000
    172      -3.9521      0.00000
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    174      -3.9105      0.00000
    175      -3.8197      0.00000
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    178      -3.7447      0.00000
    179      -3.7420      0.00000
    180      -3.5035      0.00000
    181      -3.4632      0.00000
    182      -3.3050      0.00000
    183      -3.2524      0.00000
    184      -3.2271      0.00000
    185      -3.1085      0.00000
    186      -2.9586      0.00000
    187      -2.8627      0.00000
    188      -2.7426      0.00000
    189      -2.7128      0.00000
    190      -2.6990      0.00000
    191      -2.6519      0.00000
    192      -2.6460      0.00000
    193      -2.5642      0.00000
    194      -2.5131      0.00000
    195      -2.5052      0.00000
    196      -2.4597      0.00000
    197      -2.3410      0.00000
    198      -2.2853      0.00000
    199      -2.2243      0.00000
    200      -2.2140      0.00000
    201      -2.1510      0.00000
    202      -2.0468      0.00000
    203      -2.0198      0.00000
    204      -1.9040      0.00000
    205      -1.8390      0.00000
    206      -1.8143      0.00000
    207      -1.7420      0.00000
    208      -1.7094      0.00000
    209      -1.6342      0.00000
    210      -1.5995      0.00000
    211      -1.5061      0.00000
    212      -1.5044      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5120      2.00000
      2     -26.5068      2.00000
      3     -26.4669      2.00000
      4     -26.4583      2.00000
      5     -25.8528      2.00000
      6     -25.8447      2.00000
      7     -25.8071      2.00000
      8     -25.8002      2.00000
      9     -24.5378      2.00000
     10     -24.5309      2.00000
     11     -24.4925      2.00000
     12     -24.4849      2.00000
     13     -23.4739      2.00000
     14     -23.4666      2.00000
     15     -23.4283      2.00000
     16     -23.4209      2.00000
     17     -22.2991      2.00000
     18     -22.2921      2.00000
     19     -22.2537      2.00000
     20     -22.2462      2.00000
     21     -21.2746      2.00000
     22     -21.2671      2.00000
     23     -21.2288      2.00000
     24     -21.2215      2.00000
     25     -19.8415      2.00000
     26     -19.8326      2.00000
     27     -19.7975      2.00000
     28     -19.7924      2.00000
     29     -19.7780      2.00000
     30     -19.7696      2.00000
     31     -19.7505      2.00000
     32     -19.7441      2.00000
     33     -18.2478      2.00000
     34     -18.2466      2.00000
     35     -18.2440      2.00000
     36     -18.2437      2.00000
     37     -17.6986      2.00000
     38     -17.6963      2.00000
     39     -17.6851      2.00000
     40     -17.6846      2.00000
     41     -16.4491      2.00000
     42     -16.4275      2.00000
     43     -16.4124      2.00000
     44     -16.4035      2.00000
     45     -15.4461      2.00000
     46     -15.4232      2.00000
     47     -15.4047      2.00000
     48     -15.3965      2.00000
     49     -14.2664      2.00000
     50     -14.2435      2.00000
     51     -14.2269      2.00000
     52     -14.2181      2.00000
     53     -13.2230      2.00000
     54     -13.2006      2.00000
     55     -13.1855      2.00000
     56     -13.1769      2.00000
     57     -12.8800      2.00000
     58     -12.8496      2.00000
     59     -12.7378      2.00000
     60     -12.7260      2.00000
     61     -12.6864      2.00000
     62     -12.6644      2.00000
     63     -12.6164      2.00000
     64     -12.5699      2.00000
     65     -12.5687      2.00000
     66     -12.4517      2.00000
     67     -12.2648      2.00000
     68     -12.1931      2.00000
     69     -12.1390      2.00000
     70     -12.0917      2.00000
     71     -11.9572      2.00000
     72     -11.9463      2.00000
     73     -11.9417      2.00000
     74     -11.8820      2.00000
     75     -11.8604      2.00000
     76     -11.8364      2.00000
     77     -11.8133      2.00000
     78     -11.8047      2.00000
     79     -11.7780      2.00000
     80     -11.7617      2.00000
     81     -11.7232      2.00000
     82     -11.6743      2.00000
     83     -11.5901      2.00000
     84     -11.5263      2.00000
     85     -11.4081      2.00000
     86     -11.3878      2.00000
     87     -11.3727      2.00000
     88     -11.3667      2.00000
     89     -10.8331      2.00000
     90     -10.7791      2.00000
     91     -10.6442      2.00000
     92     -10.6330      2.00000
     93     -10.6122      2.00000
     94     -10.5763      2.00000
     95     -10.5690      2.00000
     96     -10.5085      2.00000
     97     -10.4904      2.00000
     98     -10.4076      2.00000
     99     -10.2721      2.00000
    100     -10.2017      2.00000
    101      -9.7797      2.00000
    102      -9.7247      2.00000
    103      -9.5895      2.00000
    104      -9.5802      2.00000
    105      -9.5583      2.00000
    106      -9.5100      2.00000
    107      -9.4768      2.00000
    108      -9.4247      2.00000
    109      -9.4003      2.00000
    110      -9.3272      2.00000
    111      -9.2136      2.00000
    112      -9.1439      2.00000
    113      -8.5892      2.00000
    114      -8.5328      2.00000
    115      -8.3839      2.00000
    116      -8.3753      2.00000
    117      -8.3601      2.00000
    118      -8.3249      2.00000
    119      -8.3183      2.00000
    120      -8.2618      2.00000
    121      -8.2432      2.00000
    122      -8.1635      2.00000
    123      -8.0330      2.00000
    124      -7.9638      2.00000
    125      -7.6168      2.00000
    126      -7.5678      2.00000
    127      -7.4671      2.00000
    128      -7.4552      2.00000
    129      -7.3975      2.00000
    130      -7.3428      2.00000
    131      -7.2521      2.00000
    132      -7.2134      2.00000
    133      -7.1817      2.00000
    134      -7.1163      2.00000
    135      -7.0233      2.00000
    136      -6.9512      2.00000
    137      -6.1556      2.00000
    138      -6.0871      2.00000
    139      -6.0609      2.00000
    140      -6.0126      2.00000
    141      -5.9610      2.00000
    142      -5.9523      2.00000
    143      -5.8714      2.00000
    144      -5.8093      2.00000
    145      -5.7940      2.00000
    146      -5.7541      2.00000
    147      -5.6885      2.00000
    148      -5.6339      2.00000
    149      -5.6285      2.00000
    150      -5.5902      2.00000
    151      -5.4877      2.00000
    152      -5.4610      2.00000
    153      -5.4021      2.00000
    154      -5.3965      2.00000
    155      -5.3350      2.00000
    156      -5.3218      2.00000
    157      -5.3013      2.00000
    158      -5.2989      2.00000
    159      -5.2924      2.00000
    160      -5.2855      2.03522
    161      -5.2743      0.25696
    162      -5.1444      0.00000
    163      -5.0017      0.00000
    164      -4.9245      0.00000
    165      -4.8040      0.00000
    166      -4.7252      0.00000
    167      -4.6147      0.00000
    168      -4.5914      0.00000
    169      -4.5103      0.00000
    170      -4.1292      0.00000
    171      -4.0310      0.00000
    172      -4.0191      0.00000
    173      -3.9653      0.00000
    174      -3.8784      0.00000
    175      -3.8559      0.00000
    176      -3.7577      0.00000
    177      -3.7265      0.00000
    178      -3.7228      0.00000
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    180      -3.5031      0.00000
    181      -3.4979      0.00000
    182      -3.3163      0.00000
    183      -3.2814      0.00000
    184      -3.1394      0.00000
    185      -3.0720      0.00000
    186      -3.0397      0.00000
    187      -2.8359      0.00000
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    189      -2.7558      0.00000
    190      -2.6453      0.00000
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    192      -2.5840      0.00000
    193      -2.5612      0.00000
    194      -2.5254      0.00000
    195      -2.5153      0.00000
    196      -2.4585      0.00000
    197      -2.3993      0.00000
    198      -2.3879      0.00000
    199      -2.3521      0.00000
    200      -2.2589      0.00000
    201      -2.2587      0.00000
    202      -2.2486      0.00000
    203      -2.2258      0.00000
    204      -2.0159      0.00000
    205      -1.9352      0.00000
    206      -1.7766      0.00000
    207      -1.7326      0.00000
    208      -1.6996      0.00000
    209      -1.6967      0.00000
    210      -1.5766      0.00000
    211      -1.5594      0.00000
    212      -1.5185      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5163      2.00000
      2     -26.4975      2.00000
      3     -26.4767      2.00000
      4     -26.4535      2.00000
      5     -25.8575      2.00000
      6     -25.8358      2.00000
      7     -25.8160      2.00000
      8     -25.7954      2.00000
      9     -24.5424      2.00000
     10     -24.5219      2.00000
     11     -24.5017      2.00000
     12     -24.4801      2.00000
     13     -23.4785      2.00000
     14     -23.4576      2.00000
     15     -23.4375      2.00000
     16     -23.4161      2.00000
     17     -22.3037      2.00000
     18     -22.2831      2.00000
     19     -22.2629      2.00000
     20     -22.2414      2.00000
     21     -21.2792      2.00000
     22     -21.2581      2.00000
     23     -21.2379      2.00000
     24     -21.2167      2.00000
     25     -19.8325      2.00000
     26     -19.8322      2.00000
     27     -19.8100      2.00000
     28     -19.8011      2.00000
     29     -19.7734      2.00000
     30     -19.7625      2.00000
     31     -19.7481      2.00000
     32     -19.7465      2.00000
     33     -18.2490      2.00000
     34     -18.2454      2.00000
     35     -18.2441      2.00000
     36     -18.2440      2.00000
     37     -17.7009      2.00000
     38     -17.6978      2.00000
     39     -17.6829      2.00000
     40     -17.6826      2.00000
     41     -16.4546      2.00000
     42     -16.4202      2.00000
     43     -16.4104      2.00000
     44     -16.4074      2.00000
     45     -15.4522      2.00000
     46     -15.4153      2.00000
     47     -15.4021      2.00000
     48     -15.4009      2.00000
     49     -14.2722      2.00000
     50     -14.2361      2.00000
     51     -14.2241      2.00000
     52     -14.2224      2.00000
     53     -13.2286      2.00000
     54     -13.1936      2.00000
     55     -13.1828      2.00000
     56     -13.1807      2.00000
     57     -12.8839      2.00000
     58     -12.8081      2.00000
     59     -12.7378      2.00000
     60     -12.7089      2.00000
     61     -12.7072      2.00000
     62     -12.6994      2.00000
     63     -12.6365      2.00000
     64     -12.5607      2.00000
     65     -12.5256      2.00000
     66     -12.4275      2.00000
     67     -12.3516      2.00000
     68     -12.1751      2.00000
     69     -12.1497      2.00000
     70     -12.0643      2.00000
     71     -11.9895      2.00000
     72     -11.9715      2.00000
     73     -11.9318      2.00000
     74     -11.8663      2.00000
     75     -11.8276      2.00000
     76     -11.8245      2.00000
     77     -11.8102      2.00000
     78     -11.8098      2.00000
     79     -11.7742      2.00000
     80     -11.7677      2.00000
     81     -11.7292      2.00000
     82     -11.6583      2.00000
     83     -11.6549      2.00000
     84     -11.4813      2.00000
     85     -11.4135      2.00000
     86     -11.3819      2.00000
     87     -11.3702      2.00000
     88     -11.3699      2.00000
     89     -10.8611      2.00000
     90     -10.7320      2.00000
     91     -10.6550      2.00000
     92     -10.6361      2.00000
     93     -10.6337      2.00000
     94     -10.5706      2.00000
     95     -10.5421      2.00000
     96     -10.5098      2.00000
     97     -10.4899      2.00000
     98     -10.3902      2.00000
     99     -10.3502      2.00000
    100     -10.1548      2.00000
    101      -9.8082      2.00000
    102      -9.6816      2.00000
    103      -9.6059      2.00000
    104      -9.5837      2.00000
    105      -9.5792      2.00000
    106      -9.4700      2.00000
    107      -9.4653      2.00000
    108      -9.4272      2.00000
    109      -9.4112      2.00000
    110      -9.3107      2.00000
    111      -9.2899      2.00000
    112      -9.0967      2.00000
    113      -8.6195      2.00000
    114      -8.4837      2.00000
    115      -8.4001      2.00000
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    117      -8.3717      2.00000
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    119      -8.2935      2.00000
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    125      -7.6398      2.00000
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    148      -5.6790      2.00000
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    150      -5.5741      2.00000
    151      -5.5281      2.00000
    152      -5.4141      2.00000
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    159      -5.2963      2.00000
    160      -5.2755      1.11300
    161      -5.2712      0.00000
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    163      -5.0199      0.00000
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    170      -4.1783      0.00000
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    180      -3.5900      0.00000
    181      -3.5493      0.00000
    182      -3.3723      0.00000
    183      -3.0469      0.00000
    184      -3.0455      0.00000
    185      -3.0134      0.00000
    186      -2.9653      0.00000
    187      -2.9462      0.00000
    188      -2.9248      0.00000
    189      -2.8270      0.00000
    190      -2.8037      0.00000
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    192      -2.7008      0.00000
    193      -2.6986      0.00000
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    199      -2.3168      0.00000
    200      -2.3165      0.00000
    201      -2.2828      0.00000
    202      -2.2783      0.00000
    203      -2.2139      0.00000
    204      -2.2054      0.00000
    205      -2.1298      0.00000
    206      -1.8466      0.00000
    207      -1.7607      0.00000
    208      -1.7423      0.00000
    209      -1.7271      0.00000
    210      -1.6113      0.00000
    211      -1.6029      0.00000
    212      -1.5162      0.00000

 k-point    12 :      -0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5181      2.00000
      2     -26.4871      2.00000
      3     -26.4868      2.00000
      4     -26.4520      2.00000
      5     -25.8590      2.00000
      6     -25.8261      2.00000
      7     -25.8259      2.00000
      8     -25.7938      2.00000
      9     -24.5440      2.00000
     10     -24.5118      2.00000
     11     -24.5118      2.00000
     12     -24.4785      2.00000
     13     -23.4801      2.00000
     14     -23.4476      2.00000
     15     -23.4475      2.00000
     16     -23.4145      2.00000
     17     -22.3053      2.00000
     18     -22.2730      2.00000
     19     -22.2730      2.00000
     20     -22.2398      2.00000
     21     -21.2808      2.00000
     22     -21.2481      2.00000
     23     -21.2480      2.00000
     24     -21.2151      2.00000
     25     -19.8374      2.00000
     26     -19.8212      2.00000
     27     -19.8186      2.00000
     28     -19.7990      2.00000
     29     -19.7734      2.00000
     30     -19.7580      2.00000
     31     -19.7552      2.00000
     32     -19.7434      2.00000
     33     -18.2495      2.00000
     34     -18.2444      2.00000
     35     -18.2443      2.00000
     36     -18.2443      2.00000
     37     -17.6997      2.00000
     38     -17.6967      2.00000
     39     -17.6840      2.00000
     40     -17.6837      2.00000
     41     -16.4537      2.00000
     42     -16.4162      2.00000
     43     -16.4152      2.00000
     44     -16.4076      2.00000
     45     -15.4513      2.00000
     46     -15.4107      2.00000
     47     -15.4094      2.00000
     48     -15.3991      2.00000
     49     -14.2711      2.00000
     50     -14.2320      2.00000
     51     -14.2307      2.00000
     52     -14.2210      2.00000
     53     -13.2276      2.00000
     54     -13.1900      2.00000
     55     -13.1884      2.00000
     56     -13.1798      2.00000
     57     -12.8857      2.00000
     58     -12.7886      2.00000
     59     -12.7709      2.00000
     60     -12.7236      2.00000
     61     -12.7082      2.00000
     62     -12.6617      2.00000
     63     -12.6364      2.00000
     64     -12.5748      2.00000
     65     -12.4411      2.00000
     66     -12.4372      2.00000
     67     -12.4345      2.00000
     68     -12.1793      2.00000
     69     -12.1344      2.00000
     70     -12.0322      2.00000
     71     -12.0264      2.00000
     72     -11.9806      2.00000
     73     -11.9244      2.00000
     74     -11.8653      2.00000
     75     -11.8222      2.00000
     76     -11.8211      2.00000
     77     -11.8062      2.00000
     78     -11.7738      2.00000
     79     -11.7734      2.00000
     80     -11.7723      2.00000
     81     -11.7164      2.00000
     82     -11.7146      2.00000
     83     -11.6605      2.00000
     84     -11.4670      2.00000
     85     -11.4126      2.00000
     86     -11.3788      2.00000
     87     -11.3769      2.00000
     88     -11.3673      2.00000
     89     -10.8692      2.00000
     90     -10.6968      2.00000
     91     -10.6923      2.00000
     92     -10.6426      2.00000
     93     -10.6301      2.00000
     94     -10.5447      2.00000
     95     -10.5396      2.00000
     96     -10.5184      2.00000
     97     -10.4299      2.00000
     98     -10.4278      2.00000
     99     -10.3950      2.00000
    100     -10.1391      2.00000
    101      -9.8152      2.00000
    102      -9.6464      2.00000
    103      -9.6436      2.00000
    104      -9.5904      2.00000
    105      -9.5737      2.00000
    106      -9.4496      2.00000
    107      -9.4470      2.00000
    108      -9.4351      2.00000
    109      -9.3677      2.00000
    110      -9.3649      2.00000
    111      -9.3148      2.00000
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    113      -8.6279      2.00000
    114      -8.4446      2.00000
    115      -8.4406      2.00000
    116      -8.3873      2.00000
    117      -8.3680      2.00000
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    120      -8.2714      2.00000
    121      -8.1857      2.00000
    122      -8.1831      2.00000
    123      -8.1511      2.00000
    124      -7.9018      2.00000
    125      -7.6444      2.00000
    126      -7.5098      2.00000
    127      -7.5072      2.00000
    128      -7.4525      2.00000
    129      -7.4353      2.00000
    130      -7.2348      2.00000
    131      -7.2321      2.00000
    132      -7.2243      2.00000
    133      -7.1784      2.00000
    134      -7.1772      2.00000
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    136      -6.8868      2.00000
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    138      -6.0629      2.00000
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    140      -6.0010      2.00000
    141      -5.9974      2.00000
    142      -5.9196      2.00000
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    144      -5.8171      2.00000
    145      -5.7812      2.00000
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    159      -5.2900      2.00000
    160      -5.2759      1.83733
    161      -5.2647     -0.13095
    162      -5.0239      0.00000
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    192      -2.6059      0.00000
    193      -2.5652      0.00000
    194      -2.5402      0.00000
    195      -2.5250      0.00000
    196      -2.4797      0.00000
    197      -2.4598      0.00000
    198      -2.4270      0.00000
    199      -2.3633      0.00000
    200      -2.3568      0.00000
    201      -2.3559      0.00000
    202      -2.2662      0.00000
    203      -2.1942      0.00000
    204      -2.0978      0.00000
    205      -1.9717      0.00000
    206      -1.9284      0.00000
    207      -1.8517      0.00000
    208      -1.7680      0.00000
    209      -1.6628      0.00000
    210      -1.5912      0.00000
    211      -1.5313      0.00000
    212      -1.5023      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5173      2.00000
      2     -26.4970      2.00000
      3     -26.4758      2.00000
      4     -26.4539      2.00000
      5     -25.8570      2.00000
      6     -25.8359      2.00000
      7     -25.8163      2.00000
      8     -25.7954      2.00000
      9     -24.5425      2.00000
     10     -24.5218      2.00000
     11     -24.5016      2.00000
     12     -24.4803      2.00000
     13     -23.4784      2.00000
     14     -23.4576      2.00000
     15     -23.4375      2.00000
     16     -23.4162      2.00000
     17     -22.3037      2.00000
     18     -22.2830      2.00000
     19     -22.2629      2.00000
     20     -22.2416      2.00000
     21     -21.2790      2.00000
     22     -21.2581      2.00000
     23     -21.2380      2.00000
     24     -21.2168      2.00000
     25     -19.8432      2.00000
     26     -19.8290      2.00000
     27     -19.8030      2.00000
     28     -19.7899      2.00000
     29     -19.7776      2.00000
     30     -19.7658      2.00000
     31     -19.7554      2.00000
     32     -19.7422      2.00000
     33     -18.2490      2.00000
     34     -18.2451      2.00000
     35     -18.2443      2.00000
     36     -18.2438      2.00000
     37     -17.6955      2.00000
     38     -17.6934      2.00000
     39     -17.6879      2.00000
     40     -17.6878      2.00000
     41     -16.4470      2.00000
     42     -16.4264      2.00000
     43     -16.4145      2.00000
     44     -16.4048      2.00000
     45     -15.4442      2.00000
     46     -15.4214      2.00000
     47     -15.4084      2.00000
     48     -15.3966      2.00000
     49     -14.2641      2.00000
     50     -14.2424      2.00000
     51     -14.2302      2.00000
     52     -14.2184      2.00000
     53     -13.2207      2.00000
     54     -13.1997      2.00000
     55     -13.1885      2.00000
     56     -13.1773      2.00000
     57     -12.8874      2.00000
     58     -12.8329      2.00000
     59     -12.7580      2.00000
     60     -12.7251      2.00000
     61     -12.7085      2.00000
     62     -12.6390      2.00000
     63     -12.6034      2.00000
     64     -12.5760      2.00000
     65     -12.5138      2.00000
     66     -12.4708      2.00000
     67     -12.3450      2.00000
     68     -12.1513      2.00000
     69     -12.1492      2.00000
     70     -12.0624      2.00000
     71     -11.9988      2.00000
     72     -11.9694      2.00000
     73     -11.9248      2.00000
     74     -11.8582      2.00000
     75     -11.8346      2.00000
     76     -11.8241      2.00000
     77     -11.8147      2.00000
     78     -11.8035      2.00000
     79     -11.7759      2.00000
     80     -11.7548      2.00000
     81     -11.7235      2.00000
     82     -11.6794      2.00000
     83     -11.6651      2.00000
     84     -11.4852      2.00000
     85     -11.4061      2.00000
     86     -11.3867      2.00000
     87     -11.3771      2.00000
     88     -11.3657      2.00000
     89     -10.8554      2.00000
     90     -10.7441      2.00000
     91     -10.6690      2.00000
     92     -10.6328      2.00000
     93     -10.6326      2.00000
     94     -10.5341      2.00000
     95     -10.5328      2.00000
     96     -10.5239      2.00000
     97     -10.4729      2.00000
     98     -10.4201      2.00000
     99     -10.3528      2.00000
    100     -10.1568      2.00000
    101      -9.7990      2.00000
    102      -9.6920      2.00000
    103      -9.6177      2.00000
    104      -9.5794      2.00000
    105      -9.5724      2.00000
    106      -9.4575      2.00000
    107      -9.4477      2.00000
    108      -9.4403      2.00000
    109      -9.3915      2.00000
    110      -9.3374      2.00000
    111      -9.2943      2.00000
    112      -9.0991      2.00000
    113      -8.6126      2.00000
    114      -8.4945      2.00000
    115      -8.4136      2.00000
    116      -8.3780      2.00000
    117      -8.3720      2.00000
    118      -8.2853      2.00000
    119      -8.2832      2.00000
    120      -8.2779      2.00000
    121      -8.2256      2.00000
    122      -8.1758      2.00000
    123      -8.1121      2.00000
    124      -7.9195      2.00000
    125      -7.6291      2.00000
    126      -7.5470      2.00000
    127      -7.4880      2.00000
    128      -7.4483      2.00000
    129      -7.4230      2.00000
    130      -7.2781      2.00000
    131      -7.2349      2.00000
    132      -7.2204      2.00000
    133      -7.1792      2.00000
    134      -7.1240      2.00000
    135      -7.1073      2.00000
    136      -6.9053      2.00000
    137      -6.1715      2.00000
    138      -6.0673      2.00000
    139      -6.0573      2.00000
    140      -6.0229      2.00000
    141      -5.9905      2.00000
    142      -5.9124      2.00000
    143      -5.8631      2.00000
    144      -5.8191      2.00000
    145      -5.7774      2.00000
    146      -5.7480      2.00000
    147      -5.6828      2.00000
    148      -5.6768      2.00000
    149      -5.6240      2.00000
    150      -5.5723      2.00000
    151      -5.5468      2.00000
    152      -5.4165      2.00000
    153      -5.4039      2.00000
    154      -5.3886      2.00000
    155      -5.3607      2.00000
    156      -5.3183      2.00000
    157      -5.3065      2.00000
    158      -5.2903      2.00000
    159      -5.2902      2.00000
    160      -5.2861      2.00000
    161      -5.2784      0.71080
    162      -5.0652      0.00000
    163      -4.9923      0.00000
    164      -4.9436      0.00000
    165      -4.9207      0.00000
    166      -4.7329      0.00000
    167      -4.6092      0.00000
    168      -4.6021      0.00000
    169      -4.3121      0.00000
    170      -4.3076      0.00000
    171      -4.0804      0.00000
    172      -4.0312      0.00000
    173      -3.8717      0.00000
    174      -3.8603      0.00000
    175      -3.8353      0.00000
    176      -3.7823      0.00000
    177      -3.7312      0.00000
    178      -3.7290      0.00000
    179      -3.6239      0.00000
    180      -3.5600      0.00000
    181      -3.4639      0.00000
    182      -3.3735      0.00000
    183      -3.2603      0.00000
    184      -3.0812      0.00000
    185      -3.0063      0.00000
    186      -2.9408      0.00000
    187      -2.8987      0.00000
    188      -2.8689      0.00000
    189      -2.8131      0.00000
    190      -2.7387      0.00000
    191      -2.6705      0.00000
    192      -2.5592      0.00000
    193      -2.5428      0.00000
    194      -2.5045      0.00000
    195      -2.4928      0.00000
    196      -2.4903      0.00000
    197      -2.4681      0.00000
    198      -2.4516      0.00000
    199      -2.3664      0.00000
    200      -2.3189      0.00000
    201      -2.2124      0.00000
    202      -2.1233      0.00000
    203      -2.1041      0.00000
    204      -2.0009      0.00000
    205      -1.9169      0.00000
    206      -1.7587      0.00000
    207      -1.7142      0.00000
    208      -1.6578      0.00000
    209      -1.6422      0.00000
    210      -1.6189      0.00000
    211      -1.4747      0.00000
    212      -1.4704      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
 10.532  14.013   0.001  -0.001   0.001  -0.004   0.008  -0.006
 14.013  18.644   0.001  -0.002   0.001  -0.005   0.011  -0.008
  0.001   0.001  -4.607   0.009  -0.005   9.008  -0.014   0.008
 -0.001  -0.002   0.009  -4.626   0.013  -0.014   9.039  -0.020
  0.001   0.001  -0.005   0.013  -4.610   0.008  -0.020   9.014
 -0.004  -0.005   9.008  -0.014   0.008 -19.766   0.022  -0.012
  0.008   0.011  -0.014   9.039  -0.020   0.022 -19.813   0.031
 -0.006  -0.008   0.008  -0.020   9.014  -0.012   0.031 -19.775
 total augmentation occupancy for first ion, spin component:            1
  8.647  -3.894   0.394  -0.963   0.565   0.073  -0.180   0.105
 -3.894   1.874  -0.242   0.587  -0.347  -0.044   0.109  -0.063
  0.394  -0.242   1.338  -0.291   0.168   0.092  -0.046   0.026
 -0.963   0.587  -0.291   1.958  -0.418  -0.046   0.192  -0.067
  0.565  -0.347   0.168  -0.418   1.464   0.026  -0.067   0.111
  0.073  -0.044   0.092  -0.046   0.026   0.007  -0.007   0.004
 -0.180   0.109  -0.046   0.192  -0.067  -0.007   0.022  -0.010
  0.105  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      3.5996: real time      3.6344
    FORLOC:  cpu time      0.3324: real time      0.3346
    FORNL :  cpu time     57.7934: real time     58.1787
    STRESS:  cpu time     51.2853: real time     51.7533
    FORCOR:  cpu time      0.8632: real time      0.8684
    FORHAR:  cpu time      0.4890: real time      0.4924
    MIXING:  cpu time      0.0494: real time      0.0498
    OFIELD:  cpu time      0.0003: real time      0.0018

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

         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)   -5.64403

 E6    (eV) :    -4.2006
 E8    (eV) :    -1.4434
 % E8        : 25.57
    FORVDW:  cpu time      0.5049: real time      0.5081

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    86.62204    86.62204    86.62204
  Ewald  262466.90806261590.36733************  1679.88126 -2497.53638 -3678.21712
  Hartree266153.02689265970.41893************   597.87354  -694.75734 -1044.28275
  E(xc)   -1240.32167 -1244.99759 -1219.31866     7.00093   -12.14509   -17.75267
  Local  ************************523451.24156 -2105.18410  2900.37173  4299.22196
  n-local  -478.91766  -458.93486  -557.99515   -24.78586    47.27524    67.34199
  augment    17.22252    17.22643    16.90497    -0.20947    -0.01919     0.05054
  Kinetic  5386.14050  5491.97039  4938.77934  -152.74074   252.32617   367.06866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.08113    -7.05082    -5.67365     0.04894    -0.19118    -0.36845
  -------------------------------------------------------------------------------------
  Total       3.82354     2.82782     9.07428     1.88449    -4.67603    -6.93784
  in kB       1.16394     0.86083     2.76233     0.57366    -1.42345    -2.11197
  external pressure =        1.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     5263.16
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -32.155171104-22.343104912 56.613923742     0.000000000  0.000000000  0.017663499

  length of vectors
     9.089992317 10.417847981 68.835352308     0.124420510  0.105117000  0.017663499


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.190E+01 0.134E+01 -.286E+01   -.232E-02 -.148E-02 0.437E-01
   0.652E+02 0.458E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.190E+01 0.147E+01 -.283E+01   0.143E-01 0.823E-02 -.352E-01
   0.624E+02 0.445E+02 -.513E+03   -.648E+02 -.461E+02 0.517E+03   0.252E+01 0.174E+01 -.419E+01   -.573E-03 -.111E-03 0.733E-01
   0.622E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.224E+01 0.162E+01 -.375E+01   -.851E-03 -.197E-02 0.728E-01
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.418E+01   -.299E-03 0.374E-03 0.793E-01
   0.622E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.224E+01 0.162E+01 -.375E+01   -.839E-03 -.220E-02 0.731E-01
   0.630E+02 0.440E+02 -.453E+02   -.653E+02 -.456E+02 0.497E+02   0.246E+01 0.170E+01 -.407E+01   0.734E-04 -.941E-04 0.777E-01
   0.638E+02 0.417E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.234E+01 0.144E+01 -.473E+01   -.139E-01 -.841E-02 0.738E-01
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.418E+01   -.389E-03 0.201E-03 0.794E-01
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.418E+01   -.183E-03 0.425E-03 0.797E-01
   0.652E+02 0.458E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.190E+01 0.147E+01 -.283E+01   0.140E-01 0.102E-01 -.355E-01
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.418E+01   -.409E-03 0.165E-03 0.797E-01
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.245E+01 0.170E+01 -.405E+01   -.147E-03 -.422E-04 0.780E-01
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.245E+01 0.170E+01 -.405E+01   -.725E-04 0.588E-04 0.783E-01
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.190E+01 0.134E+01 -.286E+01   -.310E-02 -.271E-02 0.436E-01
   0.630E+02 0.440E+02 -.453E+02   -.653E+02 -.456E+02 0.497E+02   0.246E+01 0.170E+01 -.407E+01   0.388E-04 0.373E-04 0.777E-01
   0.624E+02 0.445E+02 -.513E+03   -.648E+02 -.461E+02 0.517E+03   0.252E+01 0.174E+01 -.419E+01   -.618E-03 0.267E-03 0.732E-01
   0.630E+02 0.440E+02 -.453E+02   -.653E+02 -.456E+02 0.497E+02   0.246E+01 0.170E+01 -.407E+01   0.129E-03 -.159E-03 0.778E-01
   0.624E+02 0.445E+02 -.513E+03   -.648E+02 -.461E+02 0.517E+03   0.252E+01 0.174E+01 -.419E+01   -.246E-03 -.640E-03 0.730E-01
   0.624E+02 0.445E+02 -.513E+03   -.648E+02 -.461E+02 0.517E+03   0.252E+01 0.174E+01 -.419E+01   -.293E-03 -.263E-03 0.729E-01
   0.638E+02 0.417E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.234E+01 0.144E+01 -.473E+01   -.147E-01 -.902E-02 0.763E-01
   0.630E+02 0.440E+02 -.453E+02   -.653E+02 -.456E+02 0.497E+02   0.246E+01 0.170E+01 -.407E+01   0.702E-04 -.506E-04 0.777E-01
   0.652E+02 0.458E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.190E+01 0.147E+01 -.283E+01   0.132E-01 0.106E-01 -.353E-01
   0.638E+02 0.417E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.234E+01 0.144E+01 -.473E+01   -.131E-01 -.764E-02 0.738E-01
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.190E+01 0.134E+01 -.286E+01   -.237E-02 -.946E-03 0.421E-01
   0.638E+02 0.417E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.234E+01 0.144E+01 -.473E+01   -.148E-01 -.929E-02 0.753E-01
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.190E+01 0.134E+01 -.286E+01   -.316E-02 -.218E-02 0.420E-01
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.245E+01 0.170E+01 -.405E+01   0.434E-04 0.262E-03 0.781E-01
   0.622E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.224E+01 0.162E+01 -.375E+01   -.680E-03 -.260E-02 0.730E-01
   0.622E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.224E+01 0.162E+01 -.375E+01   -.135E-02 -.182E-02 0.731E-01
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.245E+01 0.170E+01 -.405E+01   -.266E-04 0.165E-03 0.778E-01
   0.652E+02 0.458E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.190E+01 0.147E+01 -.283E+01   0.152E-01 0.781E-02 -.354E-01
   0.153E+02 0.109E+02 0.767E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.486E+01   -.337E-04 -.343E-03 0.193E-01
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.304E-02 0.149E-02 -.154E-01
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   -.593E-04 0.321E-05 0.197E-01
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.172E-03 -.136E-03 0.195E-01
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   0.557E-03 0.589E-03 0.183E-02
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.493E+01   -.239E-02 -.114E-02 0.217E-01
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.191E-04 -.113E-04 0.194E-01
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.144E-02 -.798E-03 0.175E-01
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   0.505E-03 0.131E-03 0.225E-02
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.127E-03 -.754E-04 0.195E-01
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   0.765E-03 0.574E-03 0.218E-02
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.126E-03 -.586E-04 0.193E-01
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   -.472E-04 0.217E-04 0.196E-01
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.271E-02 0.186E-02 -.155E-01
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.493E+01   -.278E-02 -.152E-02 0.219E-01
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.148E-02 -.902E-03 0.176E-01
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   0.297E-03 0.146E-03 0.190E-02
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.493E+01   -.280E-02 -.151E-02 0.223E-01
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   -.303E-04 0.367E-04 0.197E-01
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   -.325E-04 0.474E-04 0.196E-01
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.133E-05 -.522E-04 0.194E-01
   0.153E+02 0.109E+02 0.767E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.486E+01   -.644E-04 -.220E-03 0.192E-01
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.195E-04 -.100E-04 0.194E-01
   0.153E+02 0.109E+02 0.767E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.486E+01   -.144E-03 -.231E-03 0.193E-01
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.818E-04 0.105E-05 0.194E-01
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.250E-02 0.256E-02 -.156E-01
   0.153E+02 0.109E+02 0.767E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.486E+01   -.192E-04 -.286E-03 0.193E-01
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.102E-05 -.541E-04 0.194E-01
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.283E-02 0.219E-02 -.155E-01
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.130E-02 -.102E-02 0.174E-01
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.493E+01   -.259E-02 -.132E-02 0.216E-01
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.133E-02 -.113E-02 0.175E-01
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   0.171E-03 -.476E-02 0.258E-01
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.534E-02 -.439E-02 0.818E-01
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   -.109E-02 -.264E-02 0.262E-01
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   -.178E-02 -.282E-02 0.268E-01
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   -.517E-03 -.493E-02 0.264E-01
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.469E-02 -.346E-02 0.822E-01
   -.649E+02 -.453E+02 0.629E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.155E-04 0.221E-03 0.975E-01
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.748E-03 0.929E-03 0.101E+00
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.328E+02   0.409E-03 -.259E-03 0.951E-01
   -.704E+02 -.498E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.124E+02 0.353E+02   0.130E-01 0.577E-02 -.410E-02
   -.704E+02 -.498E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.124E+02 0.353E+02   0.111E-01 0.507E-02 -.111E-02
   -.719E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.184E+02 -.128E+02 0.339E+02   0.117E-03 -.134E-02 0.736E-01
   -.719E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.184E+02 -.128E+02 0.339E+02   0.145E-03 -.239E-02 0.742E-01
   -.719E+02 -.449E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.184E+02 -.128E+02 0.339E+02   -.813E-03 -.857E-03 0.743E-01
   -.719E+02 -.449E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.184E+02 -.128E+02 0.339E+02   -.126E-02 0.149E-05 0.740E-01
   -.704E+02 -.498E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.124E+02 0.353E+02   0.103E-01 0.384E-02 -.120E-02
   -.704E+02 -.498E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.124E+02 0.353E+02   0.108E-01 0.405E-02 -.284E-02
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.680E-03 0.974E-03 0.101E+00
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.900E-04 0.161E-02 0.101E+00
   -.652E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.181E+02 -.125E+02 0.329E+02   0.170E-03 0.386E-04 0.972E-01
   -.652E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.181E+02 -.125E+02 0.329E+02   0.239E-03 -.220E-03 0.972E-01
   -.652E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.181E+02 -.125E+02 0.329E+02   0.307E-03 -.265E-03 0.973E-01
   -.652E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.181E+02 -.125E+02 0.329E+02   0.119E-03 -.104E-03 0.972E-01
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.546E-03 0.130E-02 0.100E+00
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.505E-02 -.369E-02 0.803E-01
   -.649E+02 -.453E+02 0.629E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   -.807E-04 0.516E-04 0.977E-01
   -.649E+02 -.453E+02 0.629E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   -.796E-04 0.468E-04 0.975E-01
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.328E+02   0.279E-03 0.110E-03 0.950E-01
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.328E+02   0.102E-03 0.420E-03 0.952E-01
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.328E+02   0.228E-03 0.481E-04 0.953E-01
   -.649E+02 -.453E+02 0.629E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.148E-04 0.219E-03 0.973E-01
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.440E-02 -.276E-02 0.807E-01
 -----------------------------------------------------------------------------------------------
   0.441E+03 0.304E+03 -.768E+03   0.198E-11 0.355E-13 -.432E-11   -.416E+03 -.286E+03 0.784E+03   -.891E-03 -.242E-01 0.455E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -19.29364    -13.40623     33.96930        -0.341427     -0.249623      0.552413
    -12.97203    -11.53855     35.71546        -0.586624     -0.475303      1.108097
    -13.75687    -12.71710     32.22313        -0.100117     -0.070365      0.255274
    -13.34300     -4.84692     25.23849        -0.234775     -0.181834      0.487276
     -9.78978     -5.53606     26.98465        -0.090159     -0.062891      0.229573
     -9.78978     -9.96056     25.23849        -0.234775     -0.181834      0.487276
     -9.00494     -8.78201     28.73081        -0.115093     -0.080835      0.283287
     -7.80623     -4.15778     23.49232        -0.749956     -0.499361      1.332387
     -7.02139     -2.97924     26.98465        -0.090159     -0.062891      0.229573
    -12.55816     -8.09287     26.98465        -0.090159     -0.062891      0.229573
    -16.52525     -6.42492     35.71546        -0.586624     -0.475303      1.108097
    -15.32655    -10.64969     26.98465        -0.090159     -0.062891      0.229573
    -14.54171     -9.47114     30.47697        -0.112263     -0.078377      0.274052
    -17.31009    -12.02796     30.47697        -0.112263     -0.078377      0.274052
    -16.52525    -10.84942     33.96930        -0.341427     -0.249623      0.552413
    -15.32655     -6.22519     28.73081        -0.115093     -0.080835      0.283287
    -14.54171     -5.04664     32.22313        -0.100117     -0.070365      0.255274
    -11.77332    -11.33883     28.73081        -0.115093     -0.080835      0.283287
    -10.98848    -10.16028     32.22313        -0.100117     -0.070365      0.255274
    -17.31009     -7.60346     32.22313        -0.100117     -0.070365      0.255274
    -13.34300     -9.27142     23.49232        -0.749956     -0.499361      1.332387
    -12.55816     -3.66837     28.73081        -0.115093     -0.080835      0.283287
    -15.74041    -14.09537     35.71546        -0.586624     -0.475303      1.108097
    -10.57462     -6.71460     23.49232        -0.749956     -0.499361      1.332387
    -10.98848     -5.73578     33.96930        -0.341427     -0.249623      0.552413
     -5.03785     -1.60097     23.49232        -0.749956     -0.499361      1.332387
    -13.75687     -8.29260     33.96930        -0.341427     -0.249623      0.552413
     -9.00494     -4.35751     30.47697        -0.112263     -0.078377      0.274052
    -10.57462     -2.29010     25.23849        -0.234775     -0.181834      0.487276
     -7.02139     -7.40374     25.23849        -0.234775     -0.181834      0.487276
    -11.77332     -6.91433     30.47697        -0.112263     -0.078377      0.274052
    -19.29364     -8.98173     35.71546        -0.586624     -0.475303      1.108097
    -11.08492     -2.64469     26.13695        -0.009852     -0.008684     -0.652007
    -19.80394     -9.33632     36.61392         0.050110      0.068231     -0.621154
    -15.83685    -11.00428     27.88311        -0.016251     -0.011076     -0.612282
    -15.05201     -9.82573     31.37544        -0.004265     -0.006775     -0.642162
    -11.49879     -6.09037     34.86776         0.085167      0.060030     -0.657470
    -11.08492     -7.06919     24.39079        -0.080431     -0.063696     -0.510675
    -15.83685     -6.57978     29.62928        -0.017386     -0.015230     -0.621020
    -15.05201     -5.40123     33.12160        -0.042397     -0.026706     -0.565811
    -17.03556    -11.20400     34.86776         0.085167      0.060030     -0.657470
    -17.82040    -12.38255     31.37544        -0.004265     -0.006775     -0.642162
    -19.80394    -13.76082     34.86776         0.085167      0.060030     -0.657470
    -12.28363     -7.26891     31.37544        -0.004265     -0.006775     -0.642162
     -7.53170     -3.33382     27.88311        -0.016251     -0.011076     -0.612282
    -13.48233    -11.89314     36.61392         0.050110      0.068231     -0.621154
     -5.54815     -1.95555     24.39079        -0.080431     -0.063696     -0.510675
    -14.26717    -13.07169     33.12160        -0.042397     -0.026706     -0.565811
    -14.26717     -8.64718     34.86776         0.085167      0.060030     -0.657470
    -13.85331     -9.62601     24.39079        -0.080431     -0.063696     -0.510675
    -13.06847     -8.44746     27.88311        -0.016251     -0.011076     -0.612282
    -10.30008     -5.89064     27.88311        -0.016251     -0.011076     -0.612282
    -12.28363    -11.69341     29.62928        -0.017386     -0.015230     -0.621020
    -13.85331     -5.20151     26.13695        -0.009852     -0.008684     -0.652007
    -13.06847     -4.02296     29.62928        -0.017386     -0.015230     -0.621020
     -7.53170     -7.75832     26.13695        -0.009852     -0.008684     -0.652007
     -9.51524     -4.71209     31.37544        -0.004265     -0.006775     -0.642162
    -16.25072    -14.44996     36.61392         0.050110      0.068231     -0.621154
    -10.30008    -10.31514     26.13695        -0.009852     -0.008684     -0.652007
     -9.51524     -9.13660     29.62928        -0.017386     -0.015230     -0.621020
    -17.03556     -6.77950     36.61392         0.050110      0.068231     -0.621154
    -17.82040     -7.95805     33.12160        -0.042397     -0.026706     -0.565811
     -8.31654     -4.51237     24.39079        -0.080431     -0.063696     -0.510675
    -11.49879    -10.51487     33.12160        -0.042397     -0.026706     -0.565811
    -18.75180     -8.60524     34.76147         0.449435      0.349240     -0.254987
    -15.98342    -10.47292     33.01531         0.181796      0.144398      0.343602
    -15.98342     -6.04842     34.76147         0.449435      0.349240     -0.254987
    -15.19858    -13.71887     34.76147         0.449435      0.349240     -0.254987
    -12.43019    -11.16206     34.76147         0.449435      0.349240     -0.254987
    -18.75180    -13.02974     33.01531         0.181796      0.144398      0.343602
     -8.46310     -3.98101     29.52299         0.124052      0.089352      0.352980
     -6.47956     -2.60274     26.03066         0.127615      0.082964      0.322809
    -10.44665     -9.78378     31.26915         0.128176      0.091175      0.339679
    -12.80117     -8.89492     22.53834         0.886537      0.617263     -1.061367
    -10.03278     -6.33811     22.53834         0.886537      0.617263     -1.061367
    -12.80117     -4.47042     24.28450         0.343805      0.236614     -0.044029
    -10.03278     -1.91360     24.28450         0.343805      0.236614     -0.044029
     -9.24794     -9.58406     24.28450         0.343805      0.236614     -0.044029
     -6.47956     -7.02724     24.28450         0.343805      0.236614     -0.044029
     -7.26440     -3.78129     22.53834         0.886537      0.617263     -1.061367
     -4.49601     -1.22447     22.53834         0.886537      0.617263     -1.061367
    -14.78471    -10.27319     26.03066         0.127615      0.082964      0.322809
    -12.01633     -7.71638     26.03066         0.127615      0.082964      0.322809
    -14.78471     -5.84869     27.77683         0.124303      0.091489      0.361536
    -12.01633     -3.29188     27.77683         0.124303      0.091489      0.361536
    -11.23149    -10.96233     27.77683         0.124303      0.091489      0.361536
     -8.46310     -8.40551     27.77683         0.124303      0.091489      0.361536
     -9.24794     -5.15956     26.03066         0.127615      0.082964      0.322809
    -13.21503     -7.91610     33.01531         0.181796      0.144398      0.343602
    -16.76826    -11.65147     29.52299         0.124052      0.089352      0.352980
    -13.99987     -9.09465     29.52299         0.124052      0.089352      0.352980
    -16.76826     -7.22697     31.26915         0.128176      0.091175      0.339679
    -13.99987     -4.67015     31.26915         0.128176      0.091175      0.339679
    -13.21503    -12.34060     31.26915         0.128176      0.091175      0.339679
    -11.23149     -6.53783     29.52299         0.124052      0.089352      0.352980
    -10.44665     -5.35928     33.01531         0.181796      0.144398      0.343602
 -----------------------------------------------------------------------------------
    total drift:                               24.616891     17.106485     20.727099


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -633.09448612 eV

  energy  without entropy=     -633.09448612  energy(sigma->0) =     -633.09448612
 


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


    POTLOK:  cpu time      0.6501: real time      0.6546


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


 writing wavefunctions
     LOOP+:  cpu time   2590.1804: real time   2614.9956
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.275591;  320.000000 electrons
         Band energy:-0.412677E+04;  BLOECHL correction:   -0.004991

 total amount of memory used by VASP MPI-rank0   872533. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     162650. kBytes
   fftplans  :      84707. kBytes
   grid      :     149506. kBytes
   one-center:         36. kBytes
   wavefun   :     445634. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2734.038
                            User time (sec):     2630.526
                          System time (sec):      103.512
                         Elapsed time (sec):     2764.960
  
                   Maximum memory used (kb):     1119116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       202875
                          Major page faults:          117
                 Voluntary context switches:         2334
