 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.24  11:48:05
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.696-  43 1.09  68 1.16
   2  0.250  0.500  0.682-  46 1.09  69 1.16
   3  0.000  0.000  0.643-  48 1.09  70 1.16
   4  0.500  0.000  0.408-  54 1.09  80 1.16
   5  0.500  0.000  0.565-  52 1.09  92 1.16
   6  0.000  0.000  0.435-  59 1.09  82 1.16
   7  0.250  0.500  0.474-  60 1.09  87 1.16
   8  0.500  0.000  0.461-  63 1.09  84 1.16
   9  0.750  0.500  0.500-  45 1.09  72 1.16
  10  0.250  0.500  0.422-  51 1.09  83 1.16
  11  0.750  0.500  0.656-  61 1.09  67 1.16
  12  0.000  0.000  0.487-  35 1.09  86 1.16
  13  0.250  0.500  0.526-  36 1.09  91 1.16
  14  0.000  0.000  0.591-  42 1.09  94 1.16
  15  0.250  0.500  0.630-  41 1.09  66 1.16
  16  0.500  0.000  0.513-  39 1.09  88 1.16
  17  0.750  0.500  0.552-  40 1.09  93 1.16
  18  0.000  0.000  0.539-  53 1.09  90 1.16
  19  0.250  0.500  0.578-  64 1.09  73 1.16
  20  0.500  0.000  0.617-  62 1.09  95 1.16
  21  0.000  0.000  0.382-  50 1.09  78 1.16
  22  0.750  0.500  0.448-  55 1.09  85 1.16
  23  0.000  0.000  0.330-  58 1.09  74 1.16
  24  0.250  0.500  0.317-  38 1.09  75 1.16
  25  0.750  0.500  0.709-  37 1.09  96 1.16
  26  0.750  0.500  0.395-  47 1.09  81 1.16
  27  0.500  0.000  0.356-  49 1.09  76 1.16
  28  0.750  0.500  0.604-  57 1.09  71 1.16
  29  0.750  0.500  0.343-  33 1.09  77 1.16
  30  0.250  0.500  0.369-  56 1.09  79 1.16
  31  0.500  0.000  0.669-  44 1.09  65 1.16
  32  0.500  0.000  0.722-  34 1.09  89 1.16
  33  0.750  0.500  0.357-  29 1.09
  34  0.500  0.000  0.735-  32 1.09
  35  0.000  0.000  0.500-  12 1.09
  36  0.250  0.500  0.539-  13 1.09
  37  0.750  0.500  0.722-  25 1.09
  38  0.250  0.500  0.331-  24 1.09
  39  0.500  0.000  0.526-  16 1.09
  40  0.750  0.500  0.565-  17 1.09
  41  0.250  0.500  0.644-  15 1.09
  42  0.000  0.000  0.605-  14 1.09
  43  0.000  0.000  0.709-   1 1.09
  44  0.500  0.000  0.683-  31 1.09
  45  0.750  0.500  0.513-   9 1.09
  46  0.250  0.500  0.696-   2 1.09
  47  0.750  0.500  0.409-  26 1.09
  48  0.000  0.000  0.657-   3 1.09
  49  0.500  0.000  0.370-  27 1.09
  50  0.000  0.000  0.396-  21 1.09
  51  0.250  0.500  0.435-  10 1.09
  52  0.500  0.000  0.578-   5 1.09
  53  0.000  0.000  0.552-  18 1.09
  54  0.500  0.000  0.422-   4 1.09
  55  0.750  0.500  0.461-  22 1.09
  56  0.250  0.500  0.383-  30 1.09
  57  0.750  0.500  0.618-  28 1.09
  58  0.000  0.000  0.344-  23 1.09
  59  0.000  0.000  0.448-   6 1.09
  60  0.250  0.500  0.487-   7 1.09
  61  0.750  0.500  0.670-  11 1.09
  62  0.500  0.000  0.631-  20 1.09
  63  0.500  0.000  0.474-   8 1.09
  64  0.250  0.500  0.592-  19 1.09
  65  0.500  0.000  0.655-  31 1.16
  66  0.250  0.500  0.616-  15 1.16
  67  0.750  0.500  0.642-  11 1.16
  68  0.000  0.000  0.681-   1 1.16
  69  0.250  0.500  0.668-   2 1.16
  70  0.000  0.000  0.629-   3 1.16
  71  0.750  0.500  0.590-  28 1.16
  72  0.750  0.500  0.486-   9 1.16
  73  0.250  0.500  0.564-  19 1.16
  74  0.000  0.000  0.316-  23 1.16
  75  0.250  0.500  0.303-  24 1.16
  76  0.500  0.000  0.342-  27 1.16
  77  0.750  0.500  0.329-  29 1.16
  78  0.000  0.000  0.368-  21 1.16
  79  0.250  0.500  0.355-  30 1.16
  80  0.500  0.000  0.394-   4 1.16
  81  0.750  0.500  0.381-  26 1.16
  82  0.000  0.000  0.420-   6 1.16
  83  0.250  0.500  0.407-  10 1.16
  84  0.500  0.000  0.446-   8 1.16
  85  0.750  0.500  0.433-  22 1.16
  86  0.000  0.000  0.473-  12 1.16
  87  0.250  0.500  0.459-   7 1.16
  88  0.500  0.000  0.499-  16 1.16
  89  0.500  0.000  0.707-  32 1.16
  90  0.000  0.000  0.525-  18 1.16
  91  0.250  0.500  0.512-  13 1.16
  92  0.500  0.000  0.551-   5 1.16
  93  0.750  0.500  0.538-  17 1.16
  94  0.000  0.000  0.577-  14 1.16
  95  0.500  0.000  0.603-  20 1.16
  96  0.750  0.500  0.694-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     7.9162932601
 COS(beta)  =    -0.0228917960
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -1.6472717740,   0.0000000000,  71.9401879405)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3110.5138

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -38.007241043  0.000000000 71.940187941     0.000000000  0.000000000  0.013900436

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.695517617
     0.250000000  0.500000000  0.682470464
     1.000000000  0.000000000  0.643329006
     0.500000000  0.000000000  0.408480255
     0.500000000  0.000000000  0.565046089
     1.000000000  0.000000000  0.434574560
     0.250000000  0.500000000  0.473716019
     0.500000000  0.000000000  0.460668866
     0.750000000  0.500000000  0.499810325
     0.250000000  0.500000000  0.421527407
     0.750000000  0.500000000  0.656376159
     1.000000000  0.000000000  0.486763172
     0.250000000  0.500000000  0.525904630
     1.000000000  0.000000000  0.591140395
     0.250000000  0.500000000  0.630281853
     0.500000000  0.000000000  0.512857477
     0.750000000  0.500000000  0.551998936
     1.000000000  0.000000000  0.538951783
     0.250000000  0.500000000  0.578093242
     0.500000000  0.000000000  0.617234700
     1.000000000  0.000000000  0.382385949
     0.750000000  0.500000000  0.447621713
     1.000000000  0.000000000  0.330197337
     0.250000000  0.500000000  0.317150185
     0.750000000  0.500000000  0.708564770
     0.750000000  0.500000000  0.395433102
     0.500000000  0.000000000  0.356291643
     0.750000000  0.500000000  0.604187547
     0.750000000  0.500000000  0.343244490
     0.250000000  0.500000000  0.369338796
     0.500000000  0.000000000  0.669423312
     0.500000000  0.000000000  0.721611923
     0.750000000  0.500000000  0.356670994
     0.500000000  0.000000000  0.735038427
     1.000000000  0.000000000  0.500189675
     0.250000000  0.500000000  0.539331134
     0.750000000  0.500000000  0.721991274
     0.250000000  0.500000000  0.330576688
     0.500000000  0.000000000  0.526283981
     0.750000000  0.500000000  0.565425440
     0.250000000  0.500000000  0.643708357
     1.000000000  0.000000000  0.604566898
     1.000000000  0.000000000  0.708944121
     0.500000000  0.000000000  0.682849815
     0.750000000  0.500000000  0.513236828
     0.250000000  0.500000000  0.695896968
     0.750000000  0.500000000  0.408859605
     1.000000000  0.000000000  0.656755510
     0.500000000  0.000000000  0.369718147
     1.000000000  0.000000000  0.395812453
     0.250000000  0.500000000  0.434953911
     0.500000000  0.000000000  0.578472593
     1.000000000  0.000000000  0.552378287
     0.500000000  0.000000000  0.421906758
     0.750000000  0.500000000  0.461048217
     0.250000000  0.500000000  0.382765300
     0.750000000  0.500000000  0.617614051
     1.000000000  0.000000000  0.343623841
     1.000000000  0.000000000  0.448001064
     0.250000000  0.500000000  0.487142523
     0.750000000  0.500000000  0.669802663
     0.500000000  0.000000000  0.630661204
     0.500000000  0.000000000  0.474095370
     0.250000000  0.500000000  0.591519745
     0.500000000  0.000000000  0.655167170
     0.250000000  0.500000000  0.616025711
     0.750000000  0.500000000  0.642120017
     1.000000000  0.000000000  0.681261476
     0.250000000  0.500000000  0.668214323
     1.000000000  0.000000000  0.629072864
     0.750000000  0.500000000  0.589931406
     0.750000000  0.500000000  0.485554183
     0.250000000  0.500000000  0.563837100
     1.000000000  0.000000000  0.315941196
     0.250000000  0.500000000  0.302894043
     0.500000000  0.000000000  0.342035501
     0.750000000  0.500000000  0.328988349
     1.000000000  0.000000000  0.368129807
     0.250000000  0.500000000  0.355082654
     0.500000000  0.000000000  0.394224113
     0.750000000  0.500000000  0.381176960
     1.000000000  0.000000000  0.420318419
     0.250000000  0.500000000  0.407271266
     0.500000000  0.000000000  0.446412724
     0.750000000  0.500000000  0.433365571
     1.000000000  0.000000000  0.472507030
     0.250000000  0.500000000  0.459459877
     0.500000000  0.000000000  0.498601336
     0.500000000  0.000000000  0.707355781
     1.000000000  0.000000000  0.524695641
     0.250000000  0.500000000  0.511648489
     0.500000000  0.000000000  0.550789947
     0.750000000  0.500000000  0.537742794
     1.000000000  0.000000000  0.576884253
     0.500000000  0.000000000  0.602978559
     0.750000000  0.500000000  0.694308629

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013900436     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.013900436

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13870
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  800
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1600
   support grid    NGXF=   180 NGYF=   96 NGZF= 1600
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.69 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 11.64199.02*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.               =      32.40       218.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.767092  1.449594  8.006078  0.588430
  Thomas-Fermi vector in A             =   1.867573
 
 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 :     3110.51
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -38.007241043  0.000000000 71.940187941     0.000000000  0.000000000  0.013900436

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3110.51
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -38.007241043  0.000000000 71.940187941     0.000000000  0.000000000  0.013900436

  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  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69551762
   0.25000000  0.50000000  0.68247046
   0.00000000  0.00000000  0.64332901
   0.50000000  0.00000000  0.40848025
   0.50000000  0.00000000  0.56504609
   0.00000000  0.00000000  0.43457456
   0.25000000  0.50000000  0.47371602
   0.50000000  0.00000000  0.46066887
   0.75000000  0.50000000  0.49981032
   0.25000000  0.50000000  0.42152741
   0.75000000  0.50000000  0.65637616
   0.00000000  0.00000000  0.48676317
   0.25000000  0.50000000  0.52590463
   0.00000000  0.00000000  0.59114039
   0.25000000  0.50000000  0.63028185
   0.50000000  0.00000000  0.51285748
   0.75000000  0.50000000  0.55199894
   0.00000000  0.00000000  0.53895178
   0.25000000  0.50000000  0.57809324
   0.50000000  0.00000000  0.61723470
   0.00000000  0.00000000  0.38238595
   0.75000000  0.50000000  0.44762171
   0.00000000  0.00000000  0.33019734
   0.25000000  0.50000000  0.31715018
   0.75000000  0.50000000  0.70856477
   0.75000000  0.50000000  0.39543310
   0.50000000  0.00000000  0.35629164
   0.75000000  0.50000000  0.60418755
   0.75000000  0.50000000  0.34324449
   0.25000000  0.50000000  0.36933880
   0.50000000  0.00000000  0.66942331
   0.50000000  0.00000000  0.72161192
   0.75000000  0.50000000  0.35667099
   0.50000000  0.00000000  0.73503843
   0.00000000  0.00000000  0.50018968
   0.25000000  0.50000000  0.53933113
   0.75000000  0.50000000  0.72199127
   0.25000000  0.50000000  0.33057669
   0.50000000  0.00000000  0.52628398
   0.75000000  0.50000000  0.56542544
   0.25000000  0.50000000  0.64370836
   0.00000000  0.00000000  0.60456690
   0.00000000  0.00000000  0.70894412
   0.50000000  0.00000000  0.68284982
   0.75000000  0.50000000  0.51323683
   0.25000000  0.50000000  0.69589697
   0.75000000  0.50000000  0.40885961
   0.00000000  0.00000000  0.65675551
   0.50000000  0.00000000  0.36971815
   0.00000000  0.00000000  0.39581245
   0.25000000  0.50000000  0.43495391
   0.50000000  0.00000000  0.57847259
   0.00000000  0.00000000  0.55237829
   0.50000000  0.00000000  0.42190676
   0.75000000  0.50000000  0.46104822
   0.25000000  0.50000000  0.38276530
   0.75000000  0.50000000  0.61761405
   0.00000000  0.00000000  0.34362384
   0.00000000  0.00000000  0.44800106
   0.25000000  0.50000000  0.48714252
   0.75000000  0.50000000  0.66980266
   0.50000000  0.00000000  0.63066120
   0.50000000  0.00000000  0.47409537
   0.25000000  0.50000000  0.59151975
   0.50000000  0.00000000  0.65516717
   0.25000000  0.50000000  0.61602571
   0.75000000  0.50000000  0.64212002
   0.00000000  0.00000000  0.68126148
   0.25000000  0.50000000  0.66821432
   0.00000000  0.00000000  0.62907286
   0.75000000  0.50000000  0.58993141
   0.75000000  0.50000000  0.48555418
   0.25000000  0.50000000  0.56383710
   0.00000000  0.00000000  0.31594120
   0.25000000  0.50000000  0.30289404
   0.50000000  0.00000000  0.34203550
   0.75000000  0.50000000  0.32898835
   0.00000000  0.00000000  0.36812981
   0.25000000  0.50000000  0.35508265
   0.50000000  0.00000000  0.39422411
   0.75000000  0.50000000  0.38117696
   0.00000000  0.00000000  0.42031842
   0.25000000  0.50000000  0.40727127
   0.50000000  0.00000000  0.44641272
   0.75000000  0.50000000  0.43336557
   0.00000000  0.00000000  0.47250703
   0.25000000  0.50000000  0.45945988
   0.50000000  0.00000000  0.49860134
   0.50000000  0.00000000  0.70735578
   0.00000000  0.00000000  0.52469564
   0.25000000  0.50000000  0.51164849
   0.50000000  0.00000000  0.55078995
   0.75000000  0.50000000  0.53774279
   0.00000000  0.00000000  0.57688425
   0.50000000  0.00000000  0.60297856
   0.75000000  0.50000000  0.69430863
 
 position of ions in cartesian coordinates  (Angst):
 -26.43470573  0.00000000 50.03566811
 -23.66632137  2.37830226 49.09705348
 -24.45116060  0.00000000 46.28120959
 -10.98021134  0.00000000 29.38614628
 -16.93084674  0.00000000 40.64952182
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -12.96375647  0.00000000 33.14060480
 -12.17891724  2.37830226 35.95644868
 -13.74859570  2.37830226 30.32476091
 -18.12955264  2.37830226 47.21982422
 -18.50052520  0.00000000 35.01783405
 -17.71568597  2.37830226 37.83367794
 -22.46761546  0.00000000 42.52675108
 -21.68277624  2.37830226 45.34259497
 -14.94730161  0.00000000 36.89506331
 -14.16246238  2.37830226 39.71090720
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -18.91439187  0.00000000 44.40398034
 -14.53343493  0.00000000 27.50891703
 -10.19537211  2.37830226 32.20199017
 -12.54988980  0.00000000 23.75445851
  -9.78150543  2.37830226 22.81584389
 -20.11309778  2.37830226 50.97428274
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -16.14600751  2.37830226 43.46536571
  -6.22828184  2.37830226 24.69307314
 -11.76505057  2.37830226 26.57030240
 -20.89793701  0.00000000 48.15843885
 -22.88148214  0.00000000 51.91289736
  -6.73858621  2.37830226 25.65897835
 -23.39178651  0.00000000 52.87880257
 -19.01082956  0.00000000 35.98373926
 -18.22599033  2.37830226 38.79958314
 -20.62340214  2.37830226 51.94018794
 -10.29180980  2.37830226 23.78174909
 -15.45760597  0.00000000 37.86096852
 -14.67276674  2.37830226 40.67681240
 -22.19308060  2.37830226 46.30850017
 -22.97791983  0.00000000 43.49265629
 -26.94501010  0.00000000 51.00157331
 -21.40824137  0.00000000 49.12434406
 -12.68922161  2.37830226 36.92235389
 -24.17662573  2.37830226 50.06295868
  -8.72213134  2.37830226 29.41343686
 -24.96146496  0.00000000 47.24711480
  -9.50697057  0.00000000 26.59759297
 -15.04373930  0.00000000 28.47482223
 -14.25890007  2.37830226 31.29066612
 -17.44115110  0.00000000 41.61542703
 -20.99437470  0.00000000 39.73819777
 -11.49051570  0.00000000 30.35205149
 -10.70567647  2.37830226 33.16789537
 -12.27535493  2.37830226 27.53620760
 -16.65631188  2.37830226 44.43127091
 -13.06019416  0.00000000 24.72036372
 -17.02728443  0.00000000 32.22928074
 -16.24244520  2.37830226 35.04512463
 -18.63985701  2.37830226 48.18572943
 -19.42469624  0.00000000 45.36988554
 -13.47406084  0.00000000 34.10651000
 -20.20953547  2.37830226 42.55404166
 -20.35610039  0.00000000 47.13284934
 -21.14093962  2.37830226 44.31700545
 -17.58771603  2.37830226 46.19423471
 -25.89286912  0.00000000 49.01007860
 -23.12448476  2.37830226 48.07146397
 -23.90932399  0.00000000 45.25562008
 -15.60417090  2.37830226 42.43977620
 -11.63708063  2.37830226 34.93085917
 -19.15739449  2.37830226 40.56254694
 -12.00805318  0.00000000 22.72886900
  -9.23966882  2.37830226 21.79025437
  -8.45482959  0.00000000 24.60609826
  -5.68644523  2.37830226 23.66748363
 -13.99159832  0.00000000 26.48332751
 -11.22321395  2.37830226 25.54471289
 -10.43837472  0.00000000 28.36055677
  -7.66999036  2.37830226 27.42194214
 -15.97514345  0.00000000 30.23778603
 -13.20675909  2.37830226 29.29917140
 -12.42191986  0.00000000 32.11501529
  -9.65353550  2.37830226 31.17640066
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
 -14.40546499  0.00000000 35.86947380
 -22.33964553  0.00000000 50.88730785
 -19.94223372  0.00000000 37.74670306
 -17.17384936  2.37830226 36.80808843
 -16.38901013  0.00000000 39.62393231
 -13.62062576  2.37830226 38.68531768
 -21.92577885  0.00000000 41.50116157
 -18.37255526  0.00000000 43.37839083
 -19.57126116  2.37830226 49.94869322
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  190873
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  190806
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  190895
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  190739
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  190723
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  190765
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  190642
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  190585
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  190524

 maximum and minimum number of plane-waves per node :     47851    47591

 maximum number of plane-waves:    190895
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  199
   IXMIN=  -22   IYMIN=  -12   IZMIN= -199


 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   791698. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     155771. kBytes
   fftplans  :      86922. kBytes
   grid      :     153421. kBytes
   one-center:         73. kBytes
   wavefun   :     365511. kBytes
 
     INWAV:  cpu time     17.6537: real time     17.7602
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =397
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 410895 points

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


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


 Maximum index for augmentation-charges         1217 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 5x 7x 1
 Maximum number of reciprocal cells 2x 1x13

    FEWALD:  cpu time      0.0075: real time      0.0075


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




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


    POTLOK:  cpu time      1.3091: real time      1.3255
    SETDIJ:  cpu time      0.0084: real time      0.0086
     EDDAV:  cpu time    238.7436: real time    240.6638
 BZINTS: Fermi energy:   -4.288854;  320.000000 electrons
         Band energy:-0.384480E+04;  BLOECHL correction:   -0.002948
       DOS:  cpu time      0.0240: real time      0.0242
    CHARGE:  cpu time      6.5739: real time      6.6158
    MIXING:  cpu time      0.0481: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time    246.7073: real time    248.6863

 eigenvalue-minimisations  :  4636
 total energy-change (2. order) :-0.6328073E+03  (-0.4443497E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4035805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996180      0.000000     -1.885572 electrons x Angstroem
 Tr[quadrupol]     -3321.360367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161143 eV
 added-field ion interaction         43.914099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82747E-01    rms(broyden)= 0.82746E-01
  rms(prec ) = 0.10759E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.32222034
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.75903574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69771583
  PAW double counting   =     28822.05340040   -28888.50917491
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.80135382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80731614 eV

  energy without entropy =     -632.80731614  energy(sigma->0) =     -632.80731614


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




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


    POTLOK:  cpu time      1.2920: real time      1.2990
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    283.1079: real time    285.4124
 BZINTS: Fermi energy:   -4.037371;  320.000000 electrons
         Band energy:-0.384438E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0099: real time      0.0099
    CHARGE:  cpu time      6.4943: real time      6.5348
    MIXING:  cpu time      0.0477: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time    290.9596: real time    293.3119

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) :-0.1549155E+01  (-0.2500118E+00)
 number of electron     320.0000001 magnetization 
 augmentation part        9.2630405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042621      0.000000     -1.973476 electrons x Angstroem
 Tr[quadrupol]     -3321.690824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176518 eV
 added-field ion interaction         45.961340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16768E+01    rms(broyden)= 0.16768E+01
  rms(prec ) = 0.20339E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0319
  0.0319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.35408617
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438833.92067191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.87168999
  PAW double counting   =     28833.13090890   -28899.60107319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.38032266
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -634.35647093 eV

  energy without entropy =     -634.35647093  energy(sigma->0) =     -634.35647093


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




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


    POTLOK:  cpu time      1.2998: real time      1.3066
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time    259.4162: real time    261.5690
 BZINTS: Fermi energy:   -4.180427;  320.000000 electrons
         Band energy:-0.384334E+04;  BLOECHL correction:   -0.004872
       DOS:  cpu time      0.0231: real time      0.0232
    CHARGE:  cpu time      6.6074: real time      6.6589
    MIXING:  cpu time      0.0487: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time    267.4078: real time    269.6193

 eigenvalue-minimisations  :  5156
 total energy-change (2. order) : 0.1281665E+01  (-0.4153883E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3286649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011317      0.000000     -1.914223 electrons x Angstroem
 Tr[quadrupol]     -3321.552580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166077 eV
 added-field ion interaction         44.581381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45329E+00    rms(broyden)= 0.45328E+00
  rms(prec ) = 0.54847E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0641
  0.0641  0.0641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.98456795
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438832.19374365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.75146339
  PAW double counting   =     28826.63587476   -28893.10080242
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.34107730
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -633.07480550 eV

  energy without entropy =     -633.07480550  energy(sigma->0) =     -633.07480550


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




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


    POTLOK:  cpu time      1.3027: real time      1.3099
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time    276.5156: real time    278.8869
 BZINTS: Fermi energy:   -4.259198;  320.000000 electrons
         Band energy:-0.384431E+04;  BLOECHL correction:   -0.001540
       DOS:  cpu time      0.0236: real time      0.0237
    CHARGE:  cpu time      6.5628: real time      6.6193
    MIXING:  cpu time      0.0491: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time    284.4637: real time    286.8991

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) : 0.2265714E+00  (-0.3120244E-01)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3346684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.000041      0.000000     -1.892880 electrons x Angstroem
 Tr[quadrupol]     -3321.409499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162395 eV
 added-field ion interaction         44.084299 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38595E+00    rms(broyden)= 0.38594E+00
  rms(prec ) = 0.48215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0877
  0.1108  0.1108  0.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.49116862
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.46939470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70854940
  PAW double counting   =     28823.41786595   -28889.87757593
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.30775923
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.84823411 eV

  energy without entropy =     -632.84823411  energy(sigma->0) =     -632.84823411


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




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


    POTLOK:  cpu time      1.3046: real time      1.3114
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time    223.1540: real time    225.0084
 BZINTS: Fermi energy:   -4.288684;  320.000000 electrons
         Band energy:-0.384478E+04;  BLOECHL correction:   -0.002855
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      6.5315: real time      6.5713
    MIXING:  cpu time      0.0501: real time      0.0504
    --------------------------------------------
      LOOP:  cpu time    231.0756: real time    232.9770

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.4128734E-01  (-0.1113314E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3940729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996480      0.000000     -1.886139 electrons x Angstroem
 Tr[quadrupol]     -3321.369492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161240 eV
 added-field ion interaction         43.927318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32706E-01    rms(broyden)= 0.32692E-01
  rms(prec ) = 0.36696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1509
  0.3351  0.0413  0.1135  0.1135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.33534192
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438829.78324562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69166343
  PAW double counting   =     28821.99781673   -28888.45427592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.78315907
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80694676 eV

  energy without entropy =     -632.80694676  energy(sigma->0) =     -632.80694676


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




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


    POTLOK:  cpu time      1.3008: real time      1.3078
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    224.3797: real time    226.8480
 BZINTS: Fermi energy:   -4.280460;  320.000000 electrons
         Band energy:-0.384436E+04;  BLOECHL correction:   -0.001620
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      6.5513: real time      6.6016
    MIXING:  cpu time      0.0516: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time    232.3162: real time    234.8421

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.2840023E-03  (-0.3704663E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3793092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998359      0.000000     -1.889697 electrons x Angstroem
 Tr[quadrupol]     -3321.398880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161849 eV
 added-field ion interaction         44.010171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53783E-01    rms(broyden)= 0.53782E-01
  rms(prec ) = 0.69546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1393
  0.2802  0.0412  0.1108  0.1108  0.1537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41758660
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.30143739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70701937
  PAW double counting   =     28822.74383205   -28889.20181255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.36133063
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80723076 eV

  energy without entropy =     -632.80723076  energy(sigma->0) =     -632.80723076


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




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


    POTLOK:  cpu time      1.2983: real time      1.3056
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time    210.7354: real time    212.4603
 BZINTS: Fermi energy:   -4.285541;  320.000000 electrons
         Band energy:-0.384449E+04;  BLOECHL correction:   -0.002044
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      6.5601: real time      6.6072
    MIXING:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time    218.6818: real time    220.4613

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) : 0.8123671E-03  (-0.5988243E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3881143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997709      0.000000     -1.888466 electrons x Angstroem
 Tr[quadrupol]     -3321.392918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161638 eV
 added-field ion interaction         43.981515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16920E-01    rms(broyden)= 0.16919E-01
  rms(prec ) = 0.17915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2135
  0.3856  0.3856  0.0412  0.1099  0.1099  0.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.38914107
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.14306311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70110518
  PAW double counting   =     28822.36175793   -28888.81882898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.48544226
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80641840 eV

  energy without entropy =     -632.80641840  energy(sigma->0) =     -632.80641840


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




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


    POTLOK:  cpu time      1.3002: real time      1.3069
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    209.7383: real time    211.4395
 BZINTS: Fermi energy:   -4.286191;  320.000000 electrons
         Band energy:-0.384449E+04;  BLOECHL correction:   -0.002138
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      6.5517: real time      6.5974
    MIXING:  cpu time      0.0537: real time      0.0540
    --------------------------------------------
      LOOP:  cpu time    217.6764: real time    219.4305

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1254601E-03  (-0.6587625E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3889274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997648      0.000000     -1.888351 electrons x Angstroem
 Tr[quadrupol]     -3321.394361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161618 eV
 added-field ion interaction         43.978830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11730E-01    rms(broyden)= 0.11730E-01
  rms(prec ) = 0.12168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2854
  0.5966  0.5966  0.0412  0.1100  0.1100  0.3113  0.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.38647612
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.13860361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69924822
  PAW double counting   =     28822.25535149   -28888.71196675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.48571018
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80629294 eV

  energy without entropy =     -632.80629294  energy(sigma->0) =     -632.80629294


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




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


    POTLOK:  cpu time      1.2954: real time      1.3036
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    220.6463: real time    222.4484
 BZINTS: Fermi energy:   -4.286815;  320.000000 electrons
         Band energy:-0.384441E+04;  BLOECHL correction:   -0.002029
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      6.5457: real time      6.5893
    MIXING:  cpu time      0.0548: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time    228.5764: real time    230.4308

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1150189E-03  (-0.3645985E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3894583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997800      0.000000     -1.888639 electrons x Angstroem
 Tr[quadrupol]     -3321.401679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161668 eV
 added-field ion interaction         43.985525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73208E-02    rms(broyden)= 0.73208E-02
  rms(prec ) = 0.74865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5330
  1.3535  1.3535  0.6386  0.4178  0.1100  0.1100  0.0412  0.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.39312133
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.21712927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69882802
  PAW double counting   =     28822.20697977   -28888.66349701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.41339253
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80617792 eV

  energy without entropy =     -632.80617792  energy(sigma->0) =     -632.80617792


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




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


    POTLOK:  cpu time      1.2948: real time      1.3019
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    208.5636: real time    210.6772
 BZINTS: Fermi energy:   -4.286118;  320.000000 electrons
         Band energy:-0.384429E+04;  BLOECHL correction:   -0.002569
       DOS:  cpu time      0.0249: real time      0.0250
    CHARGE:  cpu time      6.6060: real time      6.6505
    MIXING:  cpu time      0.0556: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time    216.5537: real time    218.7200

 eigenvalue-minimisations  :  3892
 total energy-change (2. order) :-0.8975806E-03  (-0.4877741E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4003937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997755      0.000000     -1.888553 electrons x Angstroem
 Tr[quadrupol]     -3321.409766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161653 eV
 added-field ion interaction         43.983538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80605E-01    rms(broyden)= 0.80604E-01
  rms(prec ) = 0.10315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4443
  1.0920  1.0920  0.7513  0.0412  0.1100  0.1100  0.3408  0.2554  0.2064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.39114948
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.34343114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69935045
  PAW double counting   =     28822.05349656   -28888.50999760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.28655502
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80707550 eV

  energy without entropy =     -632.80707550  energy(sigma->0) =     -632.80707550


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




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


    POTLOK:  cpu time      1.2982: real time      1.3049
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    185.8139: real time    187.5494
 BZINTS: Fermi energy:   -4.286688;  320.000000 electrons
         Band energy:-0.384439E+04;  BLOECHL correction:   -0.001999
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      6.5979: real time      6.6413
    MIXING:  cpu time      0.0601: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time    193.8031: real time    195.5891

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.9066588E-03  (-0.5988767E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3893733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997823      0.000000     -1.888681 electrons x Angstroem
 Tr[quadrupol]     -3321.405498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161675 eV
 added-field ion interaction         43.986514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56894E-02    rms(broyden)= 0.56842E-02
  rms(prec ) = 0.58432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5237
  1.3369  1.3369  0.7613  0.7613  0.3755  0.0412  0.1100  0.1100  0.2414  0.1622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.39410280
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.23858881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69711563
  PAW double counting   =     28822.01730283   -28888.47365180
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.39136126
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80616884 eV

  energy without entropy =     -632.80616884  energy(sigma->0) =     -632.80616884


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




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


    POTLOK:  cpu time      1.2958: real time      1.3025
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time    185.1107: real time    186.6238
 BZINTS: Fermi energy:   -4.285762;  320.000000 electrons
         Band energy:-0.384435E+04;  BLOECHL correction:   -0.001843
       DOS:  cpu time      0.0248: real time      0.0248
    CHARGE:  cpu time      6.5588: real time      6.5985
    MIXING:  cpu time      0.0613: real time      0.0616
    --------------------------------------------
      LOOP:  cpu time    193.0609: real time    194.6208

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.6890910E-04  (-0.3160509E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3881973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998028      0.000000     -1.889070 electrons x Angstroem
 Tr[quadrupol]     -3321.410878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161742 eV
 added-field ion interaction         43.995571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10095E-01    rms(broyden)= 0.10095E-01
  rms(prec ) = 0.11876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5410
  1.4864  1.4864  0.7451  0.7451  0.4554  0.0412  0.1100  0.1100  0.3546  0.2459
  0.1710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40309340
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.28948479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69674417
  PAW double counting   =     28821.93283585   -28888.38923132
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.34910684
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80623775 eV

  energy without entropy =     -632.80623775  energy(sigma->0) =     -632.80623775


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




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


    POTLOK:  cpu time      1.2948: real time      1.3031
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time    184.8596: real time    186.5006
 BZINTS: Fermi energy:   -4.285742;  320.000000 electrons
         Band energy:-0.384433E+04;  BLOECHL correction:   -0.001796
       DOS:  cpu time      0.0230: real time      0.0231
    CHARGE:  cpu time      6.5854: real time      6.6337
    MIXING:  cpu time      0.0623: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time    192.8338: real time    194.5319

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.4074074E-05  (-0.4506260E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3880217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998085      0.000000     -1.889178 electrons x Angstroem
 Tr[quadrupol]     -3321.413067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161760 eV
 added-field ion interaction         43.998081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10287E-01    rms(broyden)= 0.10287E-01
  rms(prec ) = 0.12370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  1.6959  1.6959  0.7985  0.7985  0.6582  0.6582  0.0412  0.1100  0.1100  0.3736
  0.2432  0.1678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40558484
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.31041685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69679959
  PAW double counting   =     28821.91330670   -28888.36967507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.33075280
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80624182 eV

  energy without entropy =     -632.80624182  energy(sigma->0) =     -632.80624182


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




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


    POTLOK:  cpu time      1.2944: real time      1.3031
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time    196.7446: real time    198.4104
 BZINTS: Fermi energy:   -4.285985;  320.000000 electrons
         Band energy:-0.384431E+04;  BLOECHL correction:   -0.001757
       DOS:  cpu time      0.0249: real time      0.0251
    CHARGE:  cpu time      6.5413: real time      6.5912
    MIXING:  cpu time      0.0639: real time      0.0643
    --------------------------------------------
      LOOP:  cpu time    204.6781: real time    206.4032

 eigenvalue-minimisations  :  3596
 total energy-change (2. order) : 0.1648102E-04  (-0.1012005E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3882707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998105      0.000000     -1.889215 electrons x Angstroem
 Tr[quadrupol]     -3321.416193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161766 eV
 added-field ion interaction         43.998943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83021E-02    rms(broyden)= 0.83021E-02
  rms(prec ) = 0.10014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  2.1568  2.1568  0.9441  0.9441  0.7382  0.7382  0.7050  0.0412  0.1100  0.1100
  0.3707  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40644066
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.33553113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69657777
  PAW double counting   =     28821.83908429   -28888.29531740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.30639130
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80622534 eV

  energy without entropy =     -632.80622534  energy(sigma->0) =     -632.80622534


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




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


    POTLOK:  cpu time      1.2946: real time      1.3022
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    192.1704: real time    193.7382
 BZINTS: Fermi energy:   -4.285932;  320.000000 electrons
         Band energy:-0.384427E+04;  BLOECHL correction:   -0.001672
       DOS:  cpu time      0.0251: real time      0.0252
    CHARGE:  cpu time      6.5530: real time      6.5922
    MIXING:  cpu time      0.0647: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time    200.1186: real time    201.7337

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.5829366E-05  (-0.1322297E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3881203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998173      0.000000     -1.889344 electrons x Angstroem
 Tr[quadrupol]     -3321.420941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161788 eV
 added-field ion interaction         44.001946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81656E-02    rms(broyden)= 0.81656E-02
  rms(prec ) = 0.10167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.5866  2.5866  0.9999  0.9999  0.7995  0.7995  0.6242  0.6242  0.0412  0.1100
  0.1100  0.3714  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40942214
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.37634709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69636986
  PAW double counting   =     28821.77261117   -28888.22870443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.26849460
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80623117 eV

  energy without entropy =     -632.80623117  energy(sigma->0) =     -632.80623117


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




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


    POTLOK:  cpu time      1.2935: real time      1.3008
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time    189.9658: real time    191.5251
 BZINTS: Fermi energy:   -4.286002;  320.000000 electrons
         Band energy:-0.384424E+04;  BLOECHL correction:   -0.001625
       DOS:  cpu time      0.0248: real time      0.0249
    CHARGE:  cpu time      6.5666: real time      6.6119
    MIXING:  cpu time      0.0690: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    197.9307: real time    199.5431

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.4075297E-05  (-0.8996586E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3882110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998199      0.000000     -1.889394 electrons x Angstroem
 Tr[quadrupol]     -3321.423979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161797 eV
 added-field ion interaction         44.003112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72570E-02    rms(broyden)= 0.72570E-02
  rms(prec ) = 0.91584E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8457
  2.8955  2.8955  1.1001  1.1001  0.8412  0.8412  0.6587  0.6551  0.6551  0.0412
  0.1100  0.1100  0.3710  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41057924
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.40186722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69619483
  PAW double counting   =     28821.72805476   -28888.18403245
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.24406802
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80622710 eV

  energy without entropy =     -632.80622710  energy(sigma->0) =     -632.80622710


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




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


    POTLOK:  cpu time      1.2919: real time      1.3019
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    181.3771: real time    182.9215
 BZINTS: Fermi energy:   -4.285930;  320.000000 electrons
         Band energy:-0.384422E+04;  BLOECHL correction:   -0.001562
       DOS:  cpu time      0.0245: real time      0.0246
    CHARGE:  cpu time      6.5877: real time      6.6284
    MIXING:  cpu time      0.0712: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time    189.3622: real time    190.9578

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.6847593E-05  (-0.9249097E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3880689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998236      0.000000     -1.889464 electrons x Angstroem
 Tr[quadrupol]     -3321.427471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161809 eV
 added-field ion interaction         44.004739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75565E-02    rms(broyden)= 0.75565E-02
  rms(prec ) = 0.96861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9597
  3.4981  3.4981  1.3766  1.3766  0.9211  0.9211  0.7394  0.7394  0.6205  0.6205
  0.0412  0.1100  0.1100  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41219429
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.43144987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69612362
  PAW double counting   =     28821.70970267   -28888.16556028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.21615615
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80623394 eV

  energy without entropy =     -632.80623394  energy(sigma->0) =     -632.80623394


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




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


    POTLOK:  cpu time      1.2929: real time      1.2995
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time    200.0319: real time    201.6954
 BZINTS: Fermi energy:   -4.286080;  320.000000 electrons
         Band energy:-0.384418E+04;  BLOECHL correction:   -0.001514
       DOS:  cpu time      0.0241: real time      0.0242
    CHARGE:  cpu time      6.5828: real time      6.6222
    MIXING:  cpu time      0.0748: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time    208.0186: real time    209.7286

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.4351274E-05  (-0.1019298E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3881804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998261      0.000000     -1.889510 electrons x Angstroem
 Tr[quadrupol]     -3321.431606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161817 eV
 added-field ion interaction         44.005829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66450E-02    rms(broyden)= 0.66450E-02
  rms(prec ) = 0.85458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9695
  3.5952  3.5952  1.5543  1.5543  0.9240  0.9240  0.7604  0.7604  0.5925  0.5925
  0.5847  0.0412  0.1100  0.1100  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41327640
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.46726092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69603963
  PAW double counting   =     28821.68048410   -28888.13617879
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.18150179
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80622959 eV

  energy without entropy =     -632.80622959  energy(sigma->0) =     -632.80622959


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




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


    POTLOK:  cpu time      1.2922: real time      1.2990
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    193.1540: real time    194.7578
 BZINTS: Fermi energy:   -4.286240;  320.000000 electrons
         Band energy:-0.384417E+04;  BLOECHL correction:   -0.001524
       DOS:  cpu time      0.0239: real time      0.0240
    CHARGE:  cpu time      6.5913: real time      6.6415
    MIXING:  cpu time      0.0786: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time    201.1516: real time    202.8129

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1104182E-04  (-0.2855399E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3884058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998245      0.000000     -1.889481 electrons x Angstroem
 Tr[quadrupol]     -3321.432894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161812 eV
 added-field ion interaction         44.005142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55976E-02    rms(broyden)= 0.55976E-02
  rms(prec ) = 0.71172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9676
  4.1312  3.2847  1.6521  1.6521  0.9160  0.9160  0.7497  0.7497  0.6047  0.6047
  0.5566  0.5566  0.0412  0.1100  0.1100  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41259381
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.48058078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69606090
  PAW double counting   =     28821.68242401   -28888.13805440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.16757387
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80621855 eV

  energy without entropy =     -632.80621855  energy(sigma->0) =     -632.80621855


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




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


    POTLOK:  cpu time      1.2924: real time      1.2997
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    167.8954: real time    169.2699
 BZINTS: Fermi energy:   -4.286298;  320.000000 electrons
         Band energy:-0.384415E+04;  BLOECHL correction:   -0.001524
       DOS:  cpu time      0.0240: real time      0.0241
    CHARGE:  cpu time      6.5225: real time      6.5815
    MIXING:  cpu time      0.0835: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time    175.8261: real time    177.2675

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.5053225E-05  (-0.1224997E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3884605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998244      0.000000     -1.889479 electrons x Angstroem
 Tr[quadrupol]     -3321.434694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161812 eV
 added-field ion interaction         44.005092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52604E-02    rms(broyden)= 0.52604E-02
  rms(prec ) = 0.66509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0651
  5.1767  2.6420  2.0497  2.0497  0.9944  0.9944  0.9684  0.9684  0.7275  0.7275
  0.6496  0.6221  0.6221  0.0412  0.1100  0.1100  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41254456
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.50020833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69616299
  PAW double counting   =     28821.69238801   -28888.14798095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.14803155
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80621350 eV

  energy without entropy =     -632.80621350  energy(sigma->0) =     -632.80621350


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




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


    POTLOK:  cpu time      1.2903: real time      1.2991
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time    188.6223: real time    190.1728
 BZINTS: Fermi energy:   -4.286403;  320.000000 electrons
         Band energy:-0.384413E+04;  BLOECHL correction:   -0.001546
       DOS:  cpu time      0.0250: real time      0.0251
    CHARGE:  cpu time      6.5361: real time      6.5773
    MIXING:  cpu time      0.0915: real time      0.0919
    --------------------------------------------
      LOOP:  cpu time    196.5758: real time    198.1769

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.9381307E-05  (-0.1678743E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3885579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998235      0.000000     -1.889462 electrons x Angstroem
 Tr[quadrupol]     -3321.436469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161809 eV
 added-field ion interaction         44.004692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46889E-02    rms(broyden)= 0.46889E-02
  rms(prec ) = 0.59022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  4.9792  2.6520  2.6520  2.4228  1.1404  1.1404  0.9669  0.9669  0.0412  0.1100
  0.1100  0.7391  0.7391  0.6285  0.6285  0.5997  0.5997  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41214720
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.52246324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69628126
  PAW double counting   =     28821.70386151   -28888.15944655
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.12549608
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80620412 eV

  energy without entropy =     -632.80620412  energy(sigma->0) =     -632.80620412


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




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


    POTLOK:  cpu time      1.2898: real time      1.2965
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    174.1164: real time    175.5503
 BZINTS: Fermi energy:   -4.286481;  320.000000 electrons
         Band energy:-0.384411E+04;  BLOECHL correction:   -0.001572
       DOS:  cpu time      0.0217: real time      0.0217
    CHARGE:  cpu time      6.5525: real time      6.5956
    MIXING:  cpu time      0.0932: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time    182.0875: real time    183.5719

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.7612649E-05  (-0.1216046E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3886401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998223      0.000000     -1.889440 electrons x Angstroem
 Tr[quadrupol]     -3321.437656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161805 eV
 added-field ion interaction         44.004181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41968E-02    rms(broyden)= 0.41968E-02
  rms(prec ) = 0.52766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1206
  4.7313  3.2438  3.2438  2.3041  1.2104  1.2104  0.9429  0.9429  0.0412  0.1100
  0.1100  0.7569  0.7569  0.6496  0.6496  0.6145  0.6145  0.6162  0.3711  0.2434
  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41164025
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.53972561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69636373
  PAW double counting   =     28821.71015655   -28888.16576283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.10778038
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80619650 eV

  energy without entropy =     -632.80619650  energy(sigma->0) =     -632.80619650


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




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


    POTLOK:  cpu time      1.2913: real time      1.2984
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time    169.3720: real time    170.7771
 BZINTS: Fermi energy:   -4.286536;  320.000000 electrons
         Band energy:-0.384410E+04;  BLOECHL correction:   -0.001590
       DOS:  cpu time      0.0247: real time      0.0249
    CHARGE:  cpu time      6.5601: real time      6.6018
    MIXING:  cpu time      0.0940: real time      0.0944
    --------------------------------------------
      LOOP:  cpu time    177.3532: real time    178.8077

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.4732679E-05  (-0.4472683E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3887043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998215      0.000000     -1.889424 electrons x Angstroem
 Tr[quadrupol]     -3321.438484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161802 eV
 added-field ion interaction         44.003817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38564E-02    rms(broyden)= 0.38564E-02
  rms(prec ) = 0.48279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1886
  4.1748  4.1748  4.1218  2.4860  1.3427  1.3427  0.9210  0.9210  0.8382  0.8382
  0.0412  0.1100  0.1100  0.7324  0.7324  0.6343  0.6343  0.6055  0.6055  0.3711
  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41127880
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.55191970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69641639
  PAW double counting   =     28821.71274831   -28888.16836708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.09526026
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80619177 eV

  energy without entropy =     -632.80619177  energy(sigma->0) =     -632.80619177


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




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


    POTLOK:  cpu time      1.2896: real time      1.2965
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time    164.8822: real time    166.2887
 BZINTS: Fermi energy:   -4.286604;  320.000000 electrons
         Band energy:-0.384407E+04;  BLOECHL correction:   -0.001624
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time      6.6036: real time      6.6546
    MIXING:  cpu time      0.0999: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time    172.9104: real time    174.3761

 eigenvalue-minimisations  :  2804
 total energy-change (2. order) : 0.7632341E-05  (-0.1022449E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3887929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998199      0.000000     -1.889394 electrons x Angstroem
 Tr[quadrupol]     -3321.440209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161797 eV
 added-field ion interaction         44.003112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33279E-02    rms(broyden)= 0.33279E-02
  rms(prec ) = 0.41604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3499
  6.0524  6.0524  4.5271  2.1766  1.3981  1.3981  0.9440  0.9440  0.9197  0.9197
  0.0412  0.1100  0.1100  0.7446  0.7446  0.6328  0.6328  0.6460  0.6460  0.6262
  0.3711  0.2434  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.41057944
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.57832648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69654428
  PAW double counting   =     28821.71744201   -28888.17309133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.06824383
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80618414 eV

  energy without entropy =     -632.80618414  energy(sigma->0) =     -632.80618414


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




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


    POTLOK:  cpu time      1.2893: real time      1.2979
    SETDIJ:  cpu time      0.0190: real time      0.0192
     EDDAV:  cpu time    186.8772: real time    188.4697
 BZINTS: Fermi energy:   -4.286724;  320.000000 electrons
         Band energy:-0.384401E+04;  BLOECHL correction:   -0.001689
       DOS:  cpu time      0.0253: real time      0.0254
    CHARGE:  cpu time      6.5652: real time      6.6087
    MIXING:  cpu time      0.1049: real time      0.1054
    --------------------------------------------
      LOOP:  cpu time    194.8809: real time    196.5262

 eigenvalue-minimisations  :  3356
 total energy-change (2. order) : 0.1216730E-04  (-0.4572090E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3889509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998168      0.000000     -1.889335 electrons x Angstroem
 Tr[quadrupol]     -3321.443862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161787 eV
 added-field ion interaction         44.001756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24065E-02    rms(broyden)= 0.24065E-02
  rms(prec ) = 0.30031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3658
  6.5951  6.5951  4.6020  2.1309  1.4373  1.4373  0.9457  0.9457  0.0412  0.1100
  0.1100  0.8694  0.8694  0.1681  0.2434  0.7035  0.7035  0.7152  0.7152  0.3711
  0.6415  0.6415  0.5933  0.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40923357
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.63298608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69676467
  PAW double counting   =     28821.72448340   -28888.18018924
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3844.01239006
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80617197 eV

  energy without entropy =     -632.80617197  energy(sigma->0) =     -632.80617197


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




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


    POTLOK:  cpu time      1.2913: real time      1.2981
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time    189.4267: real time    190.9890
 BZINTS: Fermi energy:   -4.286788;  320.000000 electrons
         Band energy:-0.384399E+04;  BLOECHL correction:   -0.001713
       DOS:  cpu time      0.0232: real time      0.0232
    CHARGE:  cpu time      6.3862: real time      6.7839
    MIXING:  cpu time      0.1083: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time    197.2457: real time    199.2133

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.3739558E-05  (-0.1538952E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998154      0.000000     -1.889308 electrons x Angstroem
 Tr[quadrupol]     -3321.445404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161782 eV
 added-field ion interaction         44.001125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19592E-02    rms(broyden)= 0.19592E-02
  rms(prec ) = 0.24309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3831
  6.5272  6.5272  5.6308  1.9995  1.4356  1.4356  0.9549  0.9549  0.9491  0.9491
  0.6954  0.6954  0.0412  0.1100  0.1100  0.7888  0.7888  0.6342  0.6342  0.6777
  0.6777  0.3711  0.2434  0.1681  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40860669
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.65504438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69682474
  PAW double counting   =     28821.72347929   -28888.17920262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.98974373
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80616823 eV

  energy without entropy =     -632.80616823  energy(sigma->0) =     -632.80616823


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




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


    POTLOK:  cpu time      1.2915: real time      1.2992
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time    161.1194: real time    162.4334
 BZINTS: Fermi energy:   -4.286768;  320.000000 electrons
         Band energy:-0.384396E+04;  BLOECHL correction:   -0.001726
       DOS:  cpu time      0.0242: real time      0.0242
    CHARGE:  cpu time      6.5747: real time      6.6155
    MIXING:  cpu time      0.1043: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time    169.1244: real time    170.4875

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1535449E-05  (-0.3438087E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3890276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998147      0.000000     -1.889295 electrons x Angstroem
 Tr[quadrupol]     -3321.447195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161780 eV
 added-field ion interaction         44.000824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18845E-02    rms(broyden)= 0.18845E-02
  rms(prec ) = 0.23547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5207
  8.4767  8.4767  5.1875  2.2451  1.6375  1.6375  0.9489  0.9489  1.0269  1.0269
  0.0412  0.1100  0.1100  0.7434  0.7434  0.1681  0.2434  0.3711  0.7068  0.7068
  0.6674  0.6674  0.6785  0.6785  0.6446  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40830812
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.68031311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69688097
  PAW double counting   =     28821.71536912   -28888.17111018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.96421338
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80616670 eV

  energy without entropy =     -632.80616670  energy(sigma->0) =     -632.80616670


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




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


    POTLOK:  cpu time      1.2933: real time      1.3036
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    177.1006: real time    178.6450
 BZINTS: Fermi energy:   -4.286832;  320.000000 electrons
         Band energy:-0.384389E+04;  BLOECHL correction:   -0.001773
       DOS:  cpu time      0.0246: real time      0.0247
    CHARGE:  cpu time      6.5716: real time      6.6275
    MIXING:  cpu time      0.1095: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    185.1075: real time    186.7195

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.6260863E-05  (-0.2214149E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998120      0.000000     -1.889244 electrons x Angstroem
 Tr[quadrupol]     -3321.452381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161771 eV
 added-field ion interaction         43.999623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11752E-02    rms(broyden)= 0.11752E-02
  rms(prec ) = 0.14723E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5226
  8.2628  8.2628  6.1929  2.1880  1.7602  1.7602  0.9447  0.9447  1.0264  1.0264
  0.0412  0.1100  0.1100  0.8366  0.8366  0.8330  0.8330  0.1681  0.2434  0.3711
  0.6556  0.6556  0.6487  0.6487  0.6182  0.6182  0.5134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40711596
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.75262227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69708075
  PAW double counting   =     28821.70486048   -28888.16064082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.89086630
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80616044 eV

  energy without entropy =     -632.80616044  energy(sigma->0) =     -632.80616044


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




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


    POTLOK:  cpu time      1.2914: real time      1.2998
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time    179.3105: real time    180.7679
 BZINTS: Fermi energy:   -4.286853;  320.000000 electrons
         Band energy:-0.384386E+04;  BLOECHL correction:   -0.001787
       DOS:  cpu time      0.0247: real time      0.0248
    CHARGE:  cpu time      6.5674: real time      6.6104
    MIXING:  cpu time      0.1177: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time    187.3233: real time    188.8343

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2058263E-05  (-0.8071296E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3891896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998106      0.000000     -1.889217 electrons x Angstroem
 Tr[quadrupol]     -3321.454721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161767 eV
 added-field ion interaction         43.998988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89347E-03    rms(broyden)= 0.89346E-03
  rms(prec ) = 0.10998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5545
 10.2103  6.8299  6.8299  2.1848  2.1848  1.5454  1.1553  1.1553  0.9455  0.9455
  0.0412  0.1100  0.1100  0.1681  0.2434  0.6499  0.6499  0.8796  0.8796  0.3711
  0.6716  0.6716  0.7803  0.6815  0.6815  0.6538  0.6538  0.6434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40648575
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.78367368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69712957
  PAW double counting   =     28821.69988713   -28888.15567510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.85922382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80615838 eV

  energy without entropy =     -632.80615838  energy(sigma->0) =     -632.80615838


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




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


    POTLOK:  cpu time      1.2895: real time      1.3029
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time    164.9217: real time    166.2875
 BZINTS: Fermi energy:   -4.286851;  320.000000 electrons
         Band energy:-0.384381E+04;  BLOECHL correction:   -0.001802
       DOS:  cpu time      0.0225: real time      0.0226
    CHARGE:  cpu time      6.5721: real time      6.6120
    MIXING:  cpu time      0.1246: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time    172.9402: real time    174.3599

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1927841E-05  (-0.2754701E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998092      0.000000     -1.889191 electrons x Angstroem
 Tr[quadrupol]     -3321.458303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161762 eV
 added-field ion interaction         43.998397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66262E-03    rms(broyden)= 0.66262E-03
  rms(prec ) = 0.81448E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6723
 13.9586  6.5504  6.5504  2.5082  2.5082  1.3908  1.3908  1.2189  0.9456  0.9456
  0.0412  0.1100  0.1100  0.9205  0.9205  0.1681  0.2434  0.6400  0.6400  0.3711
  0.8326  0.8326  0.7489  0.7489  0.6681  0.6681  0.6551  0.6551  0.5559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40589896
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.83069693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69721143
  PAW double counting   =     28821.69224017   -28888.14804296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.81167889
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80615645 eV

  energy without entropy =     -632.80615645  energy(sigma->0) =     -632.80615645


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




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


    POTLOK:  cpu time      1.2935: real time      1.3005
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time    165.2226: real time    166.5515
 BZINTS: Fermi energy:   -4.286828;  320.000000 electrons
         Band energy:-0.384375E+04;  BLOECHL correction:   -0.001806
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      6.6508: real time      6.7007
    MIXING:  cpu time      0.1483: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time    173.3512: real time    174.7379

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1513807E-05  (-0.3585094E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998079      0.000000     -1.889166 electrons x Angstroem
 Tr[quadrupol]     -3321.463170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161758 eV
 added-field ion interaction         43.997815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51630E-03    rms(broyden)= 0.51630E-03
  rms(prec ) = 0.61660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6644
 13.8200  6.8021  6.8021  2.5406  2.5406  1.4552  1.3875  1.3875  0.9460  0.9460
  1.0094  1.0094  0.0412  0.1100  0.1100  0.1681  0.2434  0.6373  0.6373  0.8508
  0.8508  0.3711  0.6652  0.6652  0.7055  0.7055  0.6445  0.6445  0.6524  0.5841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40532112
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.89118151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69729000
  PAW double counting   =     28821.68565420   -28888.14145379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.75069672
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80615494 eV

  energy without entropy =     -632.80615494  energy(sigma->0) =     -632.80615494


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




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


    POTLOK:  cpu time      1.5301: real time      1.5485
    SETDIJ:  cpu time      0.0096: real time      0.0098
     EDDAV:  cpu time    168.1865: real time    169.5254
 BZINTS: Fermi energy:   -4.286788;  320.000000 electrons
         Band energy:-0.384372E+04;  BLOECHL correction:   -0.001806
       DOS:  cpu time      0.0248: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time    169.7509: real time    171.1085

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.4025460E-06  (-0.1651258E-07)
 number of electron     320.0000001 magnetization 
 augmentation part        9.3892475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998073      0.000000     -1.889154 electrons x Angstroem
 Tr[quadrupol]     -3321.465581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161756 eV
 added-field ion interaction         43.997538 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.40504588
  Ewald energy   TEWEN  =    427204.10840993
  -Hartree energ DENC   =   -438830.92169430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69733188
  PAW double counting   =     28821.68344791   -28888.13925503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3843.71994266
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.80615453 eV

  energy without entropy =     -632.80615453  energy(sigma->0) =     -632.80615453


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.6761       2 -62.5712       3 -61.5698       4 -57.2556       5 -60.1290
       6 -57.7328       7 -58.4536       8 -58.2149       9 -58.9322      10 -57.5031
      11 -61.8083      12 -58.6923      13 -59.4110      14 -60.6086      15 -61.3340
      16 -59.1718      17 -59.8901      18 -59.6505      19 -60.3685      20 -61.0813
      21 -56.8021      22 -57.9723      23 -56.1851      24 -56.1518      25 -62.9374
      26 -56.9905      27 -56.1412      28 -60.8481      29 -56.0362      30 -56.6064
      31 -61.9838      32 -62.6642      33 -39.8910      34 -46.8659      35 -42.6027
      36 -43.3211      37 -47.0479      38 -39.7160      39 -43.0819      40 -43.8003
      41 -45.2572      42 -44.5191      43 -46.8227      44 -45.8408      45 -42.8425
      46 -46.6180      47 -40.9100      48 -45.4808      49 -40.1243      50 -40.6980
      51 -41.4102      52 -44.0387      53 -43.5607      54 -41.1671      55 -41.8835
      56 -40.4911      57 -44.7584      58 -39.8655      59 -41.6435      60 -42.3636
      61 -45.7202      62 -44.9861      63 -42.1248      64 -44.2788      65 -75.5790
      66 -74.9136      67 -75.3903      68 -76.1439      69 -76.0276      70 -75.1529
      71 -74.4317      72 -72.5159      73 -73.9520      74 -69.7904      75 -69.7436
      76 -69.7760      77 -69.6432      78 -70.3905      79 -70.1915      80 -70.8390
      81 -70.5761      82 -71.3169      83 -71.0870      84 -71.7985      85 -71.5559
      86 -72.2760      87 -72.0373      88 -72.7555      89 -76.1630      90 -73.2342
      91 -72.9947      92 -73.7128      93 -73.4738      94 -74.1922      95 -74.6660
      96 -76.4096
 
 
 
 E-fermi :  -4.2868     XC(G=0):  -3.3330     alpha+bet : -2.0720

 Fermi energy:        -4.2867879381

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5820      2.00000
      2     -25.3874      2.00000
      3     -25.3225      2.00000
      4     -25.1527      2.00000
      5     -24.7281      2.00000
      6     -24.5312      2.00000
      7     -24.2962      2.00000
      8     -24.0550      2.00000
      9     -23.8084      2.00000
     10     -23.5736      2.00000
     11     -23.3342      2.00000
     12     -23.0940      2.00000
     13     -22.8547      2.00000
     14     -22.6157      2.00000
     15     -22.3761      2.00000
     16     -22.1367      2.00000
     17     -21.8974      2.00000
     18     -21.6579      2.00000
     19     -21.4180      2.00000
     20     -21.1792      2.00000
     21     -20.9405      2.00000
     22     -20.6982      2.00000
     23     -20.4586      2.00000
     24     -20.2282      2.00000
     25     -19.9816      2.00000
     26     -19.7180      2.00000
     27     -19.5246      2.00000
     28     -19.3271      2.00000
     29     -18.9146      2.00000
     30     -18.8763      2.00000
     31     -18.8152      2.00000
     32     -18.7307      2.00000
     33     -17.2894      2.00000
     34     -17.1107      2.00000
     35     -17.0526      2.00000
     36     -16.8892      2.00000
     37     -16.3527      2.00000
     38     -16.2162      2.00000
     39     -15.9796      2.00000
     40     -15.7495      2.00000
     41     -15.4796      2.00000
     42     -15.2537      2.00000
     43     -15.0144      2.00000
     44     -14.7746      2.00000
     45     -14.5336      2.00000
     46     -14.2955      2.00000
     47     -14.0559      2.00000
     48     -13.8164      2.00000
     49     -13.5771      2.00000
     50     -13.3376      2.00000
     51     -13.0978      2.00000
     52     -12.8590      2.00000
     53     -12.6200      2.00000
     54     -12.3781      2.00000
     55     -12.1390      2.00000
     56     -12.0381      2.00000
     57     -11.9473      2.00000
     58     -11.9068      2.00000
     59     -11.7759      2.00000
     60     -11.7670      2.00000
     61     -11.6595      2.00000
     62     -11.5882      2.00000
     63     -11.5420      2.00000
     64     -11.4110      2.00000
     65     -11.4021      2.00000
     66     -11.3538      2.00000
     67     -11.3387      2.00000
     68     -11.2580      2.00000
     69     -11.1973      2.00000
     70     -11.0904      2.00000
     71     -11.0308      2.00000
     72     -11.0035      2.00000
     73     -10.9937      2.00000
     74     -10.9126      2.00000
     75     -10.7529      2.00000
     76     -10.6760      2.00000
     77     -10.6731      2.00000
     78     -10.5720      2.00000
     79     -10.4865      2.00000
     80     -10.4533      2.00000
     81     -10.4326      2.00000
     82     -10.3579      2.00000
     83     -10.3262      2.00000
     84     -10.2632      2.00000
     85     -10.2102      2.00000
     86     -10.1907      2.00000
     87     -10.1797      2.00000
     88     -10.0179      2.00000
     89      -9.9644      2.00000
     90      -9.9467      2.00000
     91      -9.7759      2.00000
     92      -9.7230      2.00000
     93      -9.7074      2.00000
     94      -9.5365      2.00000
     95      -9.4857      2.00000
     96      -9.4675      2.00000
     97      -9.2982      2.00000
     98      -9.2459      2.00000
     99      -9.2276      2.00000
    100      -9.0583      2.00000
    101      -9.0061      2.00000
    102      -8.9886      2.00000
    103      -8.8189      2.00000
    104      -8.7669      2.00000
    105      -8.7491      2.00000
    106      -8.5797      2.00000
    107      -8.5277      2.00000
    108      -8.5098      2.00000
    109      -8.3403      2.00000
    110      -8.2882      2.00000
    111      -8.2704      2.00000
    112      -8.1008      2.00000
    113      -8.0487      2.00000
    114      -8.0302      2.00000
    115      -7.8615      2.00000
    116      -7.8094      2.00000
    117      -7.7911      2.00000
    118      -7.6219      2.00000
    119      -7.5699      2.00000
    120      -7.5540      2.00000
    121      -7.3824      2.00000
    122      -7.3302      2.00000
    123      -7.3112      2.00000
    124      -7.1434      2.00000
    125      -7.0912      2.00000
    126      -7.0661      2.00000
    127      -6.9036      2.00000
    128      -6.8520      2.00000
    129      -6.8366      2.00000
    130      -6.6628      2.00000
    131      -6.6127      2.00000
    132      -6.6082      2.00000
    133      -6.4253      2.00000
    134      -6.3716      2.00000
    135      -6.3218      2.00000
    136      -6.1881      2.00000
    137      -6.1374      2.00000
    138      -6.0600      2.00000
    139      -5.9396      2.00000
    140      -5.8934      2.00000
    141      -5.8896      2.00000
    142      -5.6979      2.00000
    143      -5.6815      2.00000
    144      -5.6364      2.00000
    145      -5.4825      2.00000
    146      -5.4283      2.00000
    147      -5.2311      2.00000
    148      -5.2043      2.00000
    149      -5.0811      2.00000
    150      -4.8999      2.00000
    151      -4.8808      2.00000
    152      -4.8027      2.00000
    153      -4.7644      2.00000
    154      -4.7201      2.00000
    155      -4.5335      2.00000
    156      -4.4541      2.00000
    157      -4.4238      2.00000
    158      -4.4037      2.00000
    159      -4.3047      2.00000
    160      -4.3036      2.00000
    161      -4.2943      1.83527
    162      -4.1285      0.00000
    163      -3.7987      0.00000
    164      -3.6139      0.00000
    165      -3.4056      0.00000
    166      -3.2972      0.00000
    167      -3.2970      0.00000
    168      -3.2210      0.00000
    169      -2.9754      0.00000
    170      -2.8449      0.00000
    171      -2.7895      0.00000
    172      -2.6612      0.00000
    173      -2.5588      0.00000
    174      -2.5554      0.00000
    175      -2.5054      0.00000
    176      -2.3245      0.00000
    177      -2.2820      0.00000
    178      -2.1925      0.00000
    179      -2.0824      0.00000
    180      -2.0627      0.00000
    181      -2.0429      0.00000
    182      -1.8210      0.00000
    183      -1.7890      0.00000
    184      -1.7545      0.00000
    185      -1.5621      0.00000
    186      -1.5431      0.00000
    187      -1.4142      0.00000
    188      -1.3156      0.00000
    189      -1.3022      0.00000
    190      -1.2311      0.00000
    191      -1.0785      0.00000
    192      -1.0698      0.00000
    193      -1.0576      0.00000
    194      -0.8948      0.00000
    195      -0.8386      0.00000
    196      -0.8251      0.00000
    197      -0.8190      0.00000
    198      -0.6190      0.00000
    199      -0.5972      0.00000
    200      -0.5808      0.00000
    201      -0.5586      0.00000
    202      -0.3806      0.00000
    203      -0.3575      0.00000
    204      -0.3409      0.00000
    205      -0.2466      0.00000
    206      -0.1184      0.00000
    207      -0.1047      0.00000
    208      -0.0781      0.00000
    209      -0.0329      0.00000
    210       0.1211      0.00000
    211       0.1355      0.00000
    212       0.3633      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5816      2.00000
      2     -25.3888      2.00000
      3     -25.3215      2.00000
      4     -25.1528      2.00000
      5     -24.7280      2.00000
      6     -24.5312      2.00000
      7     -24.2962      2.00000
      8     -24.0550      2.00000
      9     -23.8084      2.00000
     10     -23.5736      2.00000
     11     -23.3342      2.00000
     12     -23.0940      2.00000
     13     -22.8547      2.00000
     14     -22.6157      2.00000
     15     -22.3761      2.00000
     16     -22.1367      2.00000
     17     -21.8974      2.00000
     18     -21.6579      2.00000
     19     -21.4180      2.00000
     20     -21.1792      2.00000
     21     -20.9405      2.00000
     22     -20.6982      2.00000
     23     -20.4586      2.00000
     24     -20.2282      2.00000
     25     -19.9816      2.00000
     26     -19.7180      2.00000
     27     -19.5247      2.00000
     28     -19.3270      2.00000
     29     -18.9125      2.00000
     30     -18.8797      2.00000
     31     -18.8143      2.00000
     32     -18.7304      2.00000
     33     -17.2894      2.00000
     34     -17.1113      2.00000
     35     -17.0520      2.00000
     36     -16.8892      2.00000
     37     -16.3528      2.00000
     38     -16.2162      2.00000
     39     -15.9796      2.00000
     40     -15.7495      2.00000
     41     -15.4796      2.00000
     42     -15.2537      2.00000
     43     -15.0144      2.00000
     44     -14.7746      2.00000
     45     -14.5336      2.00000
     46     -14.2955      2.00000
     47     -14.0559      2.00000
     48     -13.8164      2.00000
     49     -13.5771      2.00000
     50     -13.3376      2.00000
     51     -13.0978      2.00000
     52     -12.8589      2.00000
     53     -12.6200      2.00000
     54     -12.3781      2.00000
     55     -12.1390      2.00000
     56     -12.0393      2.00000
     57     -11.9403      2.00000
     58     -11.9068      2.00000
     59     -11.7664      2.00000
     60     -11.7626      2.00000
     61     -11.6595      2.00000
     62     -11.5935      2.00000
     63     -11.5527      2.00000
     64     -11.4401      2.00000
     65     -11.4021      2.00000
     66     -11.3969      2.00000
     67     -11.2628      2.00000
     68     -11.2596      2.00000
     69     -11.1973      2.00000
     70     -11.0937      2.00000
     71     -11.0362      2.00000
     72     -10.9997      2.00000
     73     -10.9937      2.00000
     74     -10.9117      2.00000
     75     -10.7518      2.00000
     76     -10.6794      2.00000
     77     -10.6718      2.00000
     78     -10.5719      2.00000
     79     -10.4918      2.00000
     80     -10.4497      2.00000
     81     -10.4333      2.00000
     82     -10.3584      2.00000
     83     -10.3258      2.00000
     84     -10.2596      2.00000
     85     -10.2112      2.00000
     86     -10.1906      2.00000
     87     -10.1799      2.00000
     88     -10.0178      2.00000
     89      -9.9642      2.00000
     90      -9.9468      2.00000
     91      -9.7762      2.00000
     92      -9.7229      2.00000
     93      -9.7076      2.00000
     94      -9.5366      2.00000
     95      -9.4853      2.00000
     96      -9.4678      2.00000
     97      -9.2979      2.00000
     98      -9.2460      2.00000
     99      -9.2278      2.00000
    100      -9.0583      2.00000
    101      -9.0060      2.00000
    102      -8.9888      2.00000
    103      -8.8189      2.00000
    104      -8.7668      2.00000
    105      -8.7493      2.00000
    106      -8.5796      2.00000
    107      -8.5276      2.00000
    108      -8.5100      2.00000
    109      -8.3402      2.00000
    110      -8.2881      2.00000
    111      -8.2706      2.00000
    112      -8.1008      2.00000
    113      -8.0486      2.00000
    114      -8.0304      2.00000
    115      -7.8614      2.00000
    116      -7.8093      2.00000
    117      -7.7913      2.00000
    118      -7.6218      2.00000
    119      -7.5698      2.00000
    120      -7.5542      2.00000
    121      -7.3824      2.00000
    122      -7.3301      2.00000
    123      -7.3115      2.00000
    124      -7.1433      2.00000
    125      -7.0911      2.00000
    126      -7.0663      2.00000
    127      -6.9034      2.00000
    128      -6.8519      2.00000
    129      -6.8367      2.00000
    130      -6.6629      2.00000
    131      -6.6126      2.00000
    132      -6.6085      2.00000
    133      -6.4254      2.00000
    134      -6.3715      2.00000
    135      -6.3219      2.00000
    136      -6.1873      2.00000
    137      -6.1370      2.00000
    138      -6.0601      2.00000
    139      -5.9397      2.00000
    140      -5.8937      2.00000
    141      -5.8897      2.00000
    142      -5.7007      2.00000
    143      -5.6823      2.00000
    144      -5.6373      2.00000
    145      -5.4792      2.00000
    146      -5.4246      2.00000
    147      -5.2300      2.00000
    148      -5.2046      2.00000
    149      -5.0888      2.00000
    150      -4.8998      2.00000
    151      -4.8778      2.00000
    152      -4.8085      2.00000
    153      -4.7507      2.00000
    154      -4.7433      2.00000
    155      -4.5001      2.00000
    156      -4.4544      2.00000
    157      -4.4231      2.00000
    158      -4.4050      2.00000
    159      -4.3554      2.00000
    160      -4.3188      2.00000
    161      -4.2975      1.95461
    162      -4.0686      0.00000
    163      -3.8145      0.00000
    164      -3.6033      0.00000
    165      -3.4555      0.00000
    166      -3.3314      0.00000
    167      -3.2006      0.00000
    168      -3.1955      0.00000
    169      -2.9768      0.00000
    170      -2.9082      0.00000
    171      -2.7561      0.00000
    172      -2.7077      0.00000
    173      -2.5788      0.00000
    174      -2.5558      0.00000
    175      -2.4988      0.00000
    176      -2.2841      0.00000
    177      -2.2722      0.00000
    178      -2.2304      0.00000
    179      -2.0595      0.00000
    180      -2.0338      0.00000
    181      -1.9473      0.00000
    182      -1.8213      0.00000
    183      -1.7885      0.00000
    184      -1.7199      0.00000
    185      -1.6456      0.00000
    186      -1.5617      0.00000
    187      -1.5392      0.00000
    188      -1.4630      0.00000
    189      -1.3153      0.00000
    190      -1.2982      0.00000
    191      -1.2276      0.00000
    192      -1.0782      0.00000
    193      -1.0592      0.00000
    194      -1.0441      0.00000
    195      -0.8387      0.00000
    196      -0.8174      0.00000
    197      -0.7326      0.00000
    198      -0.5972      0.00000
    199      -0.5778      0.00000
    200      -0.5516      0.00000
    201      -0.3800      0.00000
    202      -0.3575      0.00000
    203      -0.3375      0.00000
    204      -0.2042      0.00000
    205      -0.1184      0.00000
    206      -0.1090      0.00000
    207      -0.0972      0.00000
    208      -0.0169      0.00000
    209       0.1211      0.00000
    210       0.1295      0.00000
    211       0.1418      0.00000
    212       0.3607      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.5810      2.00000
      2     -25.3910      2.00000
      3     -25.3200      2.00000
      4     -25.1528      2.00000
      5     -24.7280      2.00000
      6     -24.5313      2.00000
      7     -24.2962      2.00000
      8     -24.0550      2.00000
      9     -23.8084      2.00000
     10     -23.5736      2.00000
     11     -23.3342      2.00000
     12     -23.0940      2.00000
     13     -22.8547      2.00000
     14     -22.6157      2.00000
     15     -22.3761      2.00000
     16     -22.1367      2.00000
     17     -21.8974      2.00000
     18     -21.6579      2.00000
     19     -21.4180      2.00000
     20     -21.1792      2.00000
     21     -20.9405      2.00000
     22     -20.6982      2.00000
     23     -20.4586      2.00000
     24     -20.2282      2.00000
     25     -19.9816      2.00000
     26     -19.7180      2.00000
     27     -19.5248      2.00000
     28     -19.3269      2.00000
     29     -18.9078      2.00000
     30     -18.8861      2.00000
     31     -18.8130      2.00000
     32     -18.7299      2.00000
     33     -17.2894      2.00000
     34     -17.1121      2.00000
     35     -17.0510      2.00000
     36     -16.8892      2.00000
     37     -16.3531      2.00000
     38     -16.2162      2.00000
     39     -15.9796      2.00000
     40     -15.7495      2.00000
     41     -15.4796      2.00000
     42     -15.2536      2.00000
     43     -15.0144      2.00000
     44     -14.7745      2.00000
     45     -14.5335      2.00000
     46     -14.2954      2.00000
     47     -14.0559      2.00000
     48     -13.8163      2.00000
     49     -13.5770      2.00000
     50     -13.3376      2.00000
     51     -13.0978      2.00000
     52     -12.8589      2.00000
     53     -12.6199      2.00000
     54     -12.3781      2.00000
     55     -12.1390      2.00000
     56     -12.0404      2.00000
     57     -11.9298      2.00000
     58     -11.9068      2.00000
     59     -11.7656      2.00000
     60     -11.7356      2.00000
     61     -11.6594      2.00000
     62     -11.6047      2.00000
     63     -11.5633      2.00000
     64     -11.5115      2.00000
     65     -11.4021      2.00000
     66     -11.3777      2.00000
     67     -11.2709      2.00000
     68     -11.2019      2.00000
     69     -11.1973      2.00000
     70     -11.0985      2.00000
     71     -11.0489      2.00000
     72     -10.9943      2.00000
     73     -10.9936      2.00000
     74     -10.9100      2.00000
     75     -10.7492      2.00000
     76     -10.6828      2.00000
     77     -10.6716      2.00000
     78     -10.5718      2.00000
     79     -10.5005      2.00000
     80     -10.4424      2.00000
     81     -10.4359      2.00000
     82     -10.3592      2.00000
     83     -10.3252      2.00000
     84     -10.2540      2.00000
     85     -10.2127      2.00000
     86     -10.1903      2.00000
     87     -10.1804      2.00000
     88     -10.0178      2.00000
     89      -9.9640      2.00000
     90      -9.9470      2.00000
     91      -9.7766      2.00000
     92      -9.7228      2.00000
     93      -9.7079      2.00000
     94      -9.5367      2.00000
     95      -9.4848      2.00000
     96      -9.4681      2.00000
     97      -9.2974      2.00000
     98      -9.2460      2.00000
     99      -9.2281      2.00000
    100      -9.0583      2.00000
    101      -9.0058      2.00000
    102      -8.9892      2.00000
    103      -8.8188      2.00000
    104      -8.7666      2.00000
    105      -8.7496      2.00000
    106      -8.5794      2.00000
    107      -8.5274      2.00000
    108      -8.5103      2.00000
    109      -8.3401      2.00000
    110      -8.2879      2.00000
    111      -8.2710      2.00000
    112      -8.1007      2.00000
    113      -8.0485      2.00000
    114      -8.0308      2.00000
    115      -7.8613      2.00000
    116      -7.8091      2.00000
    117      -7.7916      2.00000
    118      -7.6217      2.00000
    119      -7.5697      2.00000
    120      -7.5545      2.00000
    121      -7.3823      2.00000
    122      -7.3300      2.00000
    123      -7.3118      2.00000
    124      -7.1431      2.00000
    125      -7.0908      2.00000
    126      -7.0666      2.00000
    127      -6.9032      2.00000
    128      -6.8517      2.00000
    129      -6.8368      2.00000
    130      -6.6631      2.00000
    131      -6.6126      2.00000
    132      -6.6090      2.00000
    133      -6.4256      2.00000
    134      -6.3712      2.00000
    135      -6.3221      2.00000
    136      -6.1859      2.00000
    137      -6.1362      2.00000
    138      -6.0601      2.00000
    139      -5.9399      2.00000
    140      -5.8942      2.00000
    141      -5.8897      2.00000
    142      -5.7051      2.00000
    143      -5.6835      2.00000
    144      -5.6387      2.00000
    145      -5.4741      2.00000
    146      -5.4185      2.00000
    147      -5.2283      2.00000
    148      -5.2050      2.00000
    149      -5.1004      2.00000
    150      -4.9027      2.00000
    151      -4.8709      2.00000
    152      -4.8100      2.00000
    153      -4.7753      2.00000
    154      -4.7341      2.00000
    155      -4.4553      2.00000
    156      -4.4400      2.00000
    157      -4.4213      2.00000
    158      -4.4140      2.00000
    159      -4.4078      2.00000
    160      -4.3549      2.00000
    161      -4.3026      2.04846
    162      -4.0001      0.00000
    163      -3.7952      0.00000
    164      -3.5824      0.00000
    165      -3.5498      0.00000
    166      -3.3771      0.00000
    167      -3.1814      0.00000
    168      -3.0759      0.00000
    169      -3.0012      0.00000
    170      -2.9790      0.00000
    171      -2.8348      0.00000
    172      -2.5853      0.00000
    173      -2.5565      0.00000
    174      -2.5247      0.00000
    175      -2.3973      0.00000
    176      -2.2875      0.00000
    177      -2.2657      0.00000
    178      -2.2348      0.00000
    179      -2.0892      0.00000
    180      -2.0545      0.00000
    181      -2.0171      0.00000
    182      -1.9398      0.00000
    183      -1.8217      0.00000
    184      -1.7705      0.00000
    185      -1.7281      0.00000
    186      -1.5611      0.00000
    187      -1.5461      0.00000
    188      -1.5305      0.00000
    189      -1.3657      0.00000
    190      -1.3146      0.00000
    191      -1.2873      0.00000
    192      -1.0778      0.00000
    193      -1.0604      0.00000
    194      -1.0438      0.00000
    195      -0.8387      0.00000
    196      -0.8183      0.00000
    197      -0.8004      0.00000
    198      -0.5972      0.00000
    199      -0.5709      0.00000
    200      -0.5144      0.00000
    201      -0.3575      0.00000
    202      -0.3325      0.00000
    203      -0.3114      0.00000
    204      -0.1823      0.00000
    205      -0.1185      0.00000
    206      -0.0911      0.00000
    207       0.0188      0.00000
    208       0.1210      0.00000
    209       0.1450      0.00000
    210       0.1508      0.00000
    211       0.3607      0.00000
    212       0.3877      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.5761      2.00000
      2     -25.3862      2.00000
      3     -25.3198      2.00000
      4     -25.1536      2.00000
      5     -24.7251      2.00000
      6     -24.5298      2.00000
      7     -24.2945      2.00000
      8     -24.0535      2.00000
      9     -23.8067      2.00000
     10     -23.5719      2.00000
     11     -23.3325      2.00000
     12     -23.0923      2.00000
     13     -22.8530      2.00000
     14     -22.6140      2.00000
     15     -22.3745      2.00000
     16     -22.1350      2.00000
     17     -21.8958      2.00000
     18     -21.6562      2.00000
     19     -21.4163      2.00000
     20     -21.1775      2.00000
     21     -20.9388      2.00000
     22     -20.6965      2.00000
     23     -20.4568      2.00000
     24     -20.2266      2.00000
     25     -19.9800      2.00000
     26     -19.7159      2.00000
     27     -19.5230      2.00000
     28     -19.3262      2.00000
     29     -18.9064      2.00000
     30     -18.8750      2.00000
     31     -18.8190      2.00000
     32     -18.7335      2.00000
     33     -17.2863      2.00000
     34     -17.1052      2.00000
     35     -17.0501      2.00000
     36     -16.8876      2.00000
     37     -16.3505      2.00000
     38     -16.2147      2.00000
     39     -15.9778      2.00000
     40     -15.7480      2.00000
     41     -15.4779      2.00000
     42     -15.2521      2.00000
     43     -15.0128      2.00000
     44     -14.7730      2.00000
     45     -14.5320      2.00000
     46     -14.2939      2.00000
     47     -14.0543      2.00000
     48     -13.8148      2.00000
     49     -13.5755      2.00000
     50     -13.3360      2.00000
     51     -13.0963      2.00000
     52     -12.8574      2.00000
     53     -12.6184      2.00000
     54     -12.3766      2.00000
     55     -12.1374      2.00000
     56     -12.0622      2.00000
     57     -11.9638      2.00000
     58     -11.9052      2.00000
     59     -11.8656      2.00000
     60     -11.7276      2.00000
     61     -11.6579      2.00000
     62     -11.6328      2.00000
     63     -11.5700      2.00000
     64     -11.5301      2.00000
     65     -11.4215      2.00000
     66     -11.4005      2.00000
     67     -11.2453      2.00000
     68     -11.2022      2.00000
     69     -11.1956      2.00000
     70     -11.0955      2.00000
     71     -11.0564      2.00000
     72     -11.0425      2.00000
     73     -10.9921      2.00000
     74     -10.9031      2.00000
     75     -10.7731      2.00000
     76     -10.7358      2.00000
     77     -10.6499      2.00000
     78     -10.5705      2.00000
     79     -10.5104      2.00000
     80     -10.4920      2.00000
     81     -10.4120      2.00000
     82     -10.3539      2.00000
     83     -10.3272      2.00000
     84     -10.2650      2.00000
     85     -10.2448      2.00000
     86     -10.1891      2.00000
     87     -10.1618      2.00000
     88     -10.0297      2.00000
     89     -10.0088      2.00000
     90      -9.9250      2.00000
     91      -9.7887      2.00000
     92      -9.7676      2.00000
     93      -9.6852      2.00000
     94      -9.5477      2.00000
     95      -9.5278      2.00000
     96      -9.4457      2.00000
     97      -9.3087      2.00000
     98      -9.2884      2.00000
     99      -9.2060      2.00000
    100      -9.0696      2.00000
    101      -9.0492      2.00000
    102      -8.9668      2.00000
    103      -8.8301      2.00000
    104      -8.8098      2.00000
    105      -8.7274      2.00000
    106      -8.5907      2.00000
    107      -8.5704      2.00000
    108      -8.4881      2.00000
    109      -8.3513      2.00000
    110      -8.3310      2.00000
    111      -8.2487      2.00000
    112      -8.1118      2.00000
    113      -8.0915      2.00000
    114      -8.0087      2.00000
    115      -7.8725      2.00000
    116      -7.8522      2.00000
    117      -7.7695      2.00000
    118      -7.6332      2.00000
    119      -7.6131      2.00000
    120      -7.5317      2.00000
    121      -7.3933      2.00000
    122      -7.3729      2.00000
    123      -7.2900      2.00000
    124      -7.1536      2.00000
    125      -7.1328      2.00000
    126      -7.0464      2.00000
    127      -6.9150      2.00000
    128      -6.8950      2.00000
    129      -6.8138      2.00000
    130      -6.6769      2.00000
    131      -6.6570      2.00000
    132      -6.5830      2.00000
    133      -6.4340      2.00000
    134      -6.4097      2.00000
    135      -6.3087      2.00000
    136      -6.1939      2.00000
    137      -6.1711      2.00000
    138      -6.0492      2.00000
    139      -5.9549      2.00000
    140      -5.9367      2.00000
    141      -5.8614      2.00000
    142      -5.7208      2.00000
    143      -5.7015      2.00000
    144      -5.6357      2.00000
    145      -5.4833      2.00000
    146      -5.4441      2.00000
    147      -5.2314      2.00000
    148      -5.2195      2.00000
    149      -5.0995      2.00000
    150      -4.9345      2.00000
    151      -4.8939      2.00000
    152      -4.8435      2.00000
    153      -4.7652      2.00000
    154      -4.6595      2.00000
    155      -4.4899      2.00000
    156      -4.4454      2.00000
    157      -4.4087      2.00000
    158      -4.3977      2.00000
    159      -4.3209      2.00000
    160      -4.2957      2.08236
    161      -4.2808      0.19381
    162      -4.0249      0.00000
    163      -3.8035      0.00000
    164      -3.6308      0.00000
    165      -3.4720      0.00000
    166      -3.4446      0.00000
    167      -3.2689      0.00000
    168      -3.2053      0.00000
    169      -3.0741      0.00000
    170      -2.7561      0.00000
    171      -2.6529      0.00000
    172      -2.5547      0.00000
    173      -2.5049      0.00000
    174      -2.4470      0.00000
    175      -2.3317      0.00000
    176      -2.2837      0.00000
    177      -2.2551      0.00000
    178      -2.1535      0.00000
    179      -2.0206      0.00000
    180      -1.9938      0.00000
    181      -1.9050      0.00000
    182      -1.7850      0.00000
    183      -1.7425      0.00000
    184      -1.6458      0.00000
    185      -1.5934      0.00000
    186      -1.4945      0.00000
    187      -1.4036      0.00000
    188      -1.2586      0.00000
    189      -1.1855      0.00000
    190      -1.1661      0.00000
    191      -1.0201      0.00000
    192      -1.0101      0.00000
    193      -0.9263      0.00000
    194      -0.8156      0.00000
    195      -0.7763      0.00000
    196      -0.6858      0.00000
    197      -0.6333      0.00000
    198      -0.5701      0.00000
    199      -0.5359      0.00000
    200      -0.4473      0.00000
    201      -0.3899      0.00000
    202      -0.3164      0.00000
    203      -0.2977      0.00000
    204      -0.2354      0.00000
    205      -0.2031      0.00000
    206      -0.0593      0.00000
    207      -0.0392      0.00000
    208       0.0318      0.00000
    209       0.1190      0.00000
    210       0.1802      0.00000
    211       0.1924      0.00000
    212       0.2721      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.5759      2.00000
      2     -25.3870      2.00000
      3     -25.3193      2.00000
      4     -25.1536      2.00000
      5     -24.7251      2.00000
      6     -24.5299      2.00000
      7     -24.2945      2.00000
      8     -24.0535      2.00000
      9     -23.8067      2.00000
     10     -23.5719      2.00000
     11     -23.3325      2.00000
     12     -23.0923      2.00000
     13     -22.8531      2.00000
     14     -22.6140      2.00000
     15     -22.3745      2.00000
     16     -22.1350      2.00000
     17     -21.8958      2.00000
     18     -21.6562      2.00000
     19     -21.4163      2.00000
     20     -21.1775      2.00000
     21     -20.9388      2.00000
     22     -20.6965      2.00000
     23     -20.4568      2.00000
     24     -20.2266      2.00000
     25     -19.9800      2.00000
     26     -19.7159      2.00000
     27     -19.5231      2.00000
     28     -19.3261      2.00000
     29     -18.9048      2.00000
     30     -18.8772      2.00000
     31     -18.8187      2.00000
     32     -18.7332      2.00000
     33     -17.2864      2.00000
     34     -17.1065      2.00000
     35     -17.0488      2.00000
     36     -16.8875      2.00000
     37     -16.3507      2.00000
     38     -16.2148      2.00000
     39     -15.9778      2.00000
     40     -15.7480      2.00000
     41     -15.4779      2.00000
     42     -15.2521      2.00000
     43     -15.0128      2.00000
     44     -14.7730      2.00000
     45     -14.5320      2.00000
     46     -14.2939      2.00000
     47     -14.0543      2.00000
     48     -13.8148      2.00000
     49     -13.5755      2.00000
     50     -13.3360      2.00000
     51     -13.0963      2.00000
     52     -12.8574      2.00000
     53     -12.6184      2.00000
     54     -12.3766      2.00000
     55     -12.1374      2.00000
     56     -12.0537      2.00000
     57     -11.9582      2.00000
     58     -11.9052      2.00000
     59     -11.8532      2.00000
     60     -11.7446      2.00000
     61     -11.6679      2.00000
     62     -11.6579      2.00000
     63     -11.5893      2.00000
     64     -11.4879      2.00000
     65     -11.4013      2.00000
     66     -11.4005      2.00000
     67     -11.2654      2.00000
     68     -11.2127      2.00000
     69     -11.1957      2.00000
     70     -11.0893      2.00000
     71     -11.0600      2.00000
     72     -11.0270      2.00000
     73     -10.9921      2.00000
     74     -10.9049      2.00000
     75     -10.7792      2.00000
     76     -10.7295      2.00000
     77     -10.6546      2.00000
     78     -10.5703      2.00000
     79     -10.5144      2.00000
     80     -10.4810      2.00000
     81     -10.4151      2.00000
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     83     -10.3269      2.00000
     84     -10.2750      2.00000
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     86     -10.1891      2.00000
     87     -10.1623      2.00000
     88     -10.0377      2.00000
     89      -9.9989      2.00000
     90      -9.9270      2.00000
     91      -9.7961      2.00000
     92      -9.7579      2.00000
     93      -9.6872      2.00000
     94      -9.5555      2.00000
     95      -9.5181      2.00000
     96      -9.4477      2.00000
     97      -9.3168      2.00000
     98      -9.2788      2.00000
     99      -9.2078      2.00000
    100      -9.0775      2.00000
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    110      -8.3214      2.00000
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    114      -8.0106      2.00000
    115      -7.8804      2.00000
    116      -7.8425      2.00000
    117      -7.7714      2.00000
    118      -7.6412      2.00000
    119      -7.6034      2.00000
    120      -7.5336      2.00000
    121      -7.4012      2.00000
    122      -7.3633      2.00000
    123      -7.2919      2.00000
    124      -7.1615      2.00000
    125      -7.1231      2.00000
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    127      -6.9230      2.00000
    128      -6.8854      2.00000
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    132      -6.5851      2.00000
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    134      -6.4004      2.00000
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    139      -5.9640      2.00000
    140      -5.9274      2.00000
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    143      -5.6943      2.00000
    144      -5.6378      2.00000
    145      -5.4899      2.00000
    146      -5.4363      2.00000
    147      -5.2432      2.00000
    148      -5.2134      2.00000
    149      -5.0938      2.00000
    150      -4.9514      2.00000
    151      -4.8800      2.00000
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    155      -4.4826      2.00000
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    157      -4.4099      2.00000
    158      -4.3989      2.00000
    159      -4.3238      2.00000
    160      -4.2896      2.05246
    161      -4.2781      0.13222
    162      -4.0304      0.00000
    163      -3.8299      0.00000
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    169      -3.0470      0.00000
    170      -2.7561      0.00000
    171      -2.7066      0.00000
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    173      -2.4821      0.00000
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    180      -1.9594      0.00000
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    200      -0.4599      0.00000
    201      -0.3236      0.00000
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    206       0.0036      0.00000
    207       0.0228      0.00000
    208       0.1308      0.00000
    209       0.1932      0.00000
    210       0.1973      0.00000
    211       0.2585      0.00000
    212       0.3442      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5755      2.00000
      2     -25.3882      2.00000
      3     -25.3185      2.00000
      4     -25.1536      2.00000
      5     -24.7251      2.00000
      6     -24.5299      2.00000
      7     -24.2945      2.00000
      8     -24.0535      2.00000
      9     -23.8067      2.00000
     10     -23.5719      2.00000
     11     -23.3325      2.00000
     12     -23.0923      2.00000
     13     -22.8531      2.00000
     14     -22.6140      2.00000
     15     -22.3745      2.00000
     16     -22.1350      2.00000
     17     -21.8958      2.00000
     18     -21.6562      2.00000
     19     -21.4163      2.00000
     20     -21.1775      2.00000
     21     -20.9388      2.00000
     22     -20.6965      2.00000
     23     -20.4568      2.00000
     24     -20.2266      2.00000
     25     -19.9800      2.00000
     26     -19.7159      2.00000
     27     -19.5231      2.00000
     28     -19.3261      2.00000
     29     -18.9014      2.00000
     30     -18.8816      2.00000
     31     -18.8183      2.00000
     32     -18.7327      2.00000
     33     -17.2866      2.00000
     34     -17.1084      2.00000
     35     -17.0467      2.00000
     36     -16.8873      2.00000
     37     -16.3509      2.00000
     38     -16.2148      2.00000
     39     -15.9777      2.00000
     40     -15.7480      2.00000
     41     -15.4780      2.00000
     42     -15.2521      2.00000
     43     -15.0128      2.00000
     44     -14.7730      2.00000
     45     -14.5320      2.00000
     46     -14.2939      2.00000
     47     -14.0543      2.00000
     48     -13.8148      2.00000
     49     -13.5755      2.00000
     50     -13.3360      2.00000
     51     -13.0963      2.00000
     52     -12.8574      2.00000
     53     -12.6184      2.00000
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     55     -12.1374      2.00000
     56     -12.0375      2.00000
     57     -11.9494      2.00000
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     59     -11.8238      2.00000
     60     -11.7760      2.00000
     61     -11.7192      2.00000
     62     -11.6579      2.00000
     63     -11.6061      2.00000
     64     -11.4394      2.00000
     65     -11.4005      2.00000
     66     -11.3604      2.00000
     67     -11.3046      2.00000
     68     -11.2371      2.00000
     69     -11.1957      2.00000
     70     -11.0800      2.00000
     71     -11.0664      2.00000
     72     -11.0020      2.00000
     73     -10.9921      2.00000
     74     -10.9080      2.00000
     75     -10.7885      2.00000
     76     -10.7202      2.00000
     77     -10.6604      2.00000
     78     -10.5700      2.00000
     79     -10.5223      2.00000
     80     -10.4649      2.00000
     81     -10.4162      2.00000
     82     -10.3549      2.00000
     83     -10.3264      2.00000
     84     -10.2916      2.00000
     85     -10.2249      2.00000
     86     -10.1892      2.00000
     87     -10.1621      2.00000
     88     -10.0504      2.00000
     89      -9.9844      2.00000
     90      -9.9287      2.00000
     91      -9.8084      2.00000
     92      -9.7435      2.00000
     93      -9.6887      2.00000
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     95      -9.5038      2.00000
     96      -9.4491      2.00000
     97      -9.3300      2.00000
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     99      -9.2090      2.00000
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    161      -4.2757      0.14256
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    209       0.2194      0.00000
    210       0.2914      0.00000
    211       0.3803      0.00000
    212       0.4045      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.5664      2.00000
      2     -25.3843      2.00000
      3     -25.3154      2.00000
      4     -25.1552      2.00000
      5     -24.7204      2.00000
      6     -24.5277      2.00000
      7     -24.2917      2.00000
      8     -24.0509      2.00000
      9     -23.8038      2.00000
     10     -23.5693      2.00000
     11     -23.3298      2.00000
     12     -23.0896      2.00000
     13     -22.8503      2.00000
     14     -22.6113      2.00000
     15     -22.3718      2.00000
     16     -22.1323      2.00000
     17     -21.8931      2.00000
     18     -21.6535      2.00000
     19     -21.4136      2.00000
     20     -21.1748      2.00000
     21     -20.9361      2.00000
     22     -20.6937      2.00000
     23     -20.4541      2.00000
     24     -20.2240      2.00000
     25     -19.9774      2.00000
     26     -19.7125      2.00000
     27     -19.5205      2.00000
     28     -19.3247      2.00000
     29     -18.8899      2.00000
     30     -18.8724      2.00000
     31     -18.8292      2.00000
     32     -18.7379      2.00000
     33     -17.2816      2.00000
     34     -17.0964      2.00000
     35     -17.0461      2.00000
     36     -16.8849      2.00000
     37     -16.3472      2.00000
     38     -16.2124      2.00000
     39     -15.9748      2.00000
     40     -15.7456      2.00000
     41     -15.4752      2.00000
     42     -15.2495      2.00000
     43     -15.0102      2.00000
     44     -14.7704      2.00000
     45     -14.5294      2.00000
     46     -14.2913      2.00000
     47     -14.0517      2.00000
     48     -13.8122      2.00000
     49     -13.5729      2.00000
     50     -13.3334      2.00000
     51     -13.0937      2.00000
     52     -12.8548      2.00000
     53     -12.6158      2.00000
     54     -12.3740      2.00000
     55     -12.1348      2.00000
     56     -12.0580      2.00000
     57     -12.0101      2.00000
     58     -11.9315      2.00000
     59     -11.9026      2.00000
     60     -11.8913      2.00000
     61     -11.7318      2.00000
     62     -11.6554      2.00000
     63     -11.6026      2.00000
     64     -11.4283      2.00000
     65     -11.3981      2.00000
     66     -11.3790      2.00000
     67     -11.2987      2.00000
     68     -11.2811      2.00000
     69     -11.1928      2.00000
     70     -11.0960      2.00000
     71     -11.0715      2.00000
     72     -11.0499      2.00000
     73     -10.9893      2.00000
     74     -10.9147      2.00000
     75     -10.8002      2.00000
     76     -10.7923      2.00000
     77     -10.6699      2.00000
     78     -10.5684      2.00000
     79     -10.5107      2.00000
     80     -10.5024      2.00000
     81     -10.4310      2.00000
     82     -10.3470      2.00000
     83     -10.3294      2.00000
     84     -10.2838      2.00000
     85     -10.2749      2.00000
     86     -10.1851      2.00000
     87     -10.1700      2.00000
     88     -10.0459      2.00000
     89     -10.0360      2.00000
     90      -9.9384      2.00000
     91      -9.8023      2.00000
     92      -9.7927      2.00000
     93      -9.6986      2.00000
     94      -9.5614      2.00000
     95      -9.5516      2.00000
     96      -9.4588      2.00000
     97      -9.3236      2.00000
     98      -9.3139      2.00000
     99      -9.2185      2.00000
    100      -9.0841      2.00000
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    104      -8.8346      2.00000
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    203      -0.1524      0.00000
    204      -0.1065      0.00000
    205      -0.0849      0.00000
    206       0.0290      0.00000
    207       0.1268      0.00000
    208       0.1329      0.00000
    209       0.1679      0.00000
    210       0.2673      0.00000
    211       0.3168      0.00000
    212       0.3756      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.5664      2.00000
      2     -25.3844      2.00000
      3     -25.3154      2.00000
      4     -25.1552      2.00000
      5     -24.7203      2.00000
      6     -24.5277      2.00000
      7     -24.2917      2.00000
      8     -24.0509      2.00000
      9     -23.8038      2.00000
     10     -23.5693      2.00000
     11     -23.3298      2.00000
     12     -23.0896      2.00000
     13     -22.8503      2.00000
     14     -22.6113      2.00000
     15     -22.3718      2.00000
     16     -22.1323      2.00000
     17     -21.8931      2.00000
     18     -21.6535      2.00000
     19     -21.4136      2.00000
     20     -21.1748      2.00000
     21     -20.9361      2.00000
     22     -20.6937      2.00000
     23     -20.4541      2.00000
     24     -20.2240      2.00000
     25     -19.9774      2.00000
     26     -19.7125      2.00000
     27     -19.5205      2.00000
     28     -19.3247      2.00000
     29     -18.8895      2.00000
     30     -18.8728      2.00000
     31     -18.8293      2.00000
     32     -18.7378      2.00000
     33     -17.2819      2.00000
     34     -17.0990      2.00000
     35     -17.0435      2.00000
     36     -16.8846      2.00000
     37     -16.3473      2.00000
     38     -16.2125      2.00000
     39     -15.9747      2.00000
     40     -15.7456      2.00000
     41     -15.4753      2.00000
     42     -15.2496      2.00000
     43     -15.0102      2.00000
     44     -14.7705      2.00000
     45     -14.5294      2.00000
     46     -14.2913      2.00000
     47     -14.0518      2.00000
     48     -13.8122      2.00000
     49     -13.5729      2.00000
     50     -13.3335      2.00000
     51     -13.0937      2.00000
     52     -12.8548      2.00000
     53     -12.6158      2.00000
     54     -12.3740      2.00000
     55     -12.1348      2.00000
     56     -12.0554      2.00000
     57     -12.0078      2.00000
     58     -11.9172      2.00000
     59     -11.9026      2.00000
     60     -11.8824      2.00000
     61     -11.7218      2.00000
     62     -11.6554      2.00000
     63     -11.6016      2.00000
     64     -11.5018      2.00000
     65     -11.3981      2.00000
     66     -11.3877      2.00000
     67     -11.3123      2.00000
     68     -11.2277      2.00000
     69     -11.1929      2.00000
     70     -11.0980      2.00000
     71     -11.0629      2.00000
     72     -11.0511      2.00000
     73     -10.9894      2.00000
     74     -10.9140      2.00000
     75     -10.7988      2.00000
     76     -10.7911      2.00000
     77     -10.6669      2.00000
     78     -10.5680      2.00000
     79     -10.5261      2.00000
     80     -10.5031      2.00000
     81     -10.4292      2.00000
     82     -10.3466      2.00000
     83     -10.3298      2.00000
     84     -10.2814      2.00000
     85     -10.2737      2.00000
     86     -10.1859      2.00000
     87     -10.1691      2.00000
     88     -10.0431      2.00000
     89     -10.0383      2.00000
     90      -9.9366      2.00000
     91      -9.8023      2.00000
     92      -9.7954      2.00000
     93      -9.6969      2.00000
     94      -9.5607      2.00000
     95      -9.5545      2.00000
     96      -9.4572      2.00000
     97      -9.3220      2.00000
     98      -9.3164      2.00000
     99      -9.2169      2.00000
    100      -9.0829      2.00000
    101      -9.0770      2.00000
    102      -8.9782      2.00000
    103      -8.8433      2.00000
    104      -8.8373      2.00000
    105      -8.7386      2.00000
    106      -8.6039      2.00000
    107      -8.5980      2.00000
    108      -8.4993      2.00000
    109      -8.3646      2.00000
    110      -8.3587      2.00000
    111      -8.2599      2.00000
    112      -8.1250      2.00000
    113      -8.1192      2.00000
    114      -8.0200      2.00000
    115      -7.8857      2.00000
    116      -7.8798      2.00000
    117      -7.7806      2.00000
    118      -7.6466      2.00000
    119      -7.6406      2.00000
    120      -7.5428      2.00000
    121      -7.4066      2.00000
    122      -7.4007      2.00000
    123      -7.3016      2.00000
    124      -7.1666      2.00000
    125      -7.1606      2.00000
    126      -7.0577      2.00000
    127      -6.9284      2.00000
    128      -6.9224      2.00000
    129      -6.8239      2.00000
    130      -6.6919      2.00000
    131      -6.6829      2.00000
    132      -6.5951      2.00000
    133      -6.4474      2.00000
    134      -6.4374      2.00000
    135      -6.3236      2.00000
    136      -6.2067      2.00000
    137      -6.1975      2.00000
    138      -6.0575      2.00000
    139      -5.9743      2.00000
    140      -5.9594      2.00000
    141      -5.8663      2.00000
    142      -5.7392      2.00000
    143      -5.7172      2.00000
    144      -5.6574      2.00000
    145      -5.4933      2.00000
    146      -5.4637      2.00000
    147      -5.2721      2.00000
    148      -5.2305      2.00000
    149      -5.1121      2.00000
    150      -4.9687      2.00000
    151      -4.9231      2.00000
    152      -4.8474      2.00000
    153      -4.7195      2.00000
    154      -4.6341      2.00000
    155      -4.5061      2.00000
    156      -4.4550      2.00000
    157      -4.4064      2.00000
    158      -4.3650      2.00000
    159      -4.2962      2.00000
    160      -4.2854      0.60817
    161      -4.2703      0.00000
    162      -4.0411      0.00000
    163      -3.8277      0.00000
    164      -3.7229      0.00000
    165      -3.5643      0.00000
    166      -3.3407      0.00000
    167      -3.1969      0.00000
    168      -3.1338      0.00000
    169      -2.8211      0.00000
    170      -2.7699      0.00000
    171      -2.7001      0.00000
    172      -2.5119      0.00000
    173      -2.4449      0.00000
    174      -2.2679      0.00000
    175      -2.2340      0.00000
    176      -2.1148      0.00000
    177      -2.0047      0.00000
    178      -1.9695      0.00000
    179      -1.7757      0.00000
    180      -1.7339      0.00000
    181      -1.7056      0.00000
    182      -1.6305      0.00000
    183      -1.5779      0.00000
    184      -1.4829      0.00000
    185      -1.4564      0.00000
    186      -1.4123      0.00000
    187      -1.2684      0.00000
    188      -1.2134      0.00000
    189      -1.0795      0.00000
    190      -1.0251      0.00000
    191      -0.9742      0.00000
    192      -0.9370      0.00000
    193      -0.7866      0.00000
    194      -0.7357      0.00000
    195      -0.7044      0.00000
    196      -0.5465      0.00000
    197      -0.5249      0.00000
    198      -0.4904      0.00000
    199      -0.4367      0.00000
    200      -0.3158      0.00000
    201      -0.3016      0.00000
    202      -0.2527      0.00000
    203      -0.1781      0.00000
    204      -0.0877      0.00000
    205      -0.0657      0.00000
    206      -0.0505      0.00000
    207      -0.0116      0.00000
    208       0.0430      0.00000
    209       0.1721      0.00000
    210       0.2279      0.00000
    211       0.3240      0.00000
    212       0.3964      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5663      2.00000
      2     -25.3844      2.00000
      3     -25.3153      2.00000
      4     -25.1552      2.00000
      5     -24.7203      2.00000
      6     -24.5277      2.00000
      7     -24.2917      2.00000
      8     -24.0509      2.00000
      9     -23.8038      2.00000
     10     -23.5693      2.00000
     11     -23.3298      2.00000
     12     -23.0896      2.00000
     13     -22.8503      2.00000
     14     -22.6113      2.00000
     15     -22.3718      2.00000
     16     -22.1323      2.00000
     17     -21.8931      2.00000
     18     -21.6535      2.00000
     19     -21.4136      2.00000
     20     -21.1748      2.00000
     21     -20.9361      2.00000
     22     -20.6937      2.00000
     23     -20.4541      2.00000
     24     -20.2240      2.00000
     25     -19.9774      2.00000
     26     -19.7125      2.00000
     27     -19.5205      2.00000
     28     -19.3247      2.00000
     29     -18.8889      2.00000
     30     -18.8734      2.00000
     31     -18.8294      2.00000
     32     -18.7376      2.00000
     33     -17.2823      2.00000
     34     -17.1028      2.00000
     35     -17.0397      2.00000
     36     -16.8841      2.00000
     37     -16.3474      2.00000
     38     -16.2126      2.00000
     39     -15.9746      2.00000
     40     -15.7455      2.00000
     41     -15.4754      2.00000
     42     -15.2497      2.00000
     43     -15.0103      2.00000
     44     -14.7705      2.00000
     45     -14.5295      2.00000
     46     -14.2914      2.00000
     47     -14.0518      2.00000
     48     -13.8123      2.00000
     49     -13.5730      2.00000
     50     -13.3335      2.00000
     51     -13.0938      2.00000
     52     -12.8549      2.00000
     53     -12.6159      2.00000
     54     -12.3741      2.00000
     55     -12.1349      2.00000
     56     -12.0500      2.00000
     57     -12.0079      2.00000
     58     -11.9027      2.00000
     59     -11.8870      2.00000
     60     -11.8659      2.00000
     61     -11.6962      2.00000
     62     -11.6554      2.00000
     63     -11.6200      2.00000
     64     -11.5527      2.00000
     65     -11.4737      2.00000
     66     -11.3981      2.00000
     67     -11.2711      2.00000
     68     -11.1931      2.00000
     69     -11.1899      2.00000
     70     -11.1049      2.00000
     71     -11.0674      2.00000
     72     -11.0372      2.00000
     73     -10.9896      2.00000
     74     -10.9114      2.00000
     75     -10.8125      2.00000
     76     -10.7762      2.00000
     77     -10.6583      2.00000
     78     -10.5672      2.00000
     79     -10.5442      2.00000
     80     -10.5173      2.00000
     81     -10.4202      2.00000
     82     -10.3460      2.00000
     83     -10.3303      2.00000
     84     -10.2918      2.00000
     85     -10.2601      2.00000
     86     -10.1871      2.00000
     87     -10.1647      2.00000
     88     -10.0553      2.00000
     89     -10.0289      2.00000
     90      -9.9308      2.00000
     91      -9.8164      2.00000
     92      -9.7886      2.00000
     93      -9.6911      2.00000
     94      -9.5741      2.00000
     95      -9.5479      2.00000
     96      -9.4513      2.00000
     97      -9.3349      2.00000
     98      -9.3080      2.00000
     99      -9.2114      2.00000
    100      -9.0960      2.00000
    101      -9.0693      2.00000
    102      -8.9724      2.00000
    103      -8.8566      2.00000
    104      -8.8298      2.00000
    105      -8.7329      2.00000
    106      -8.6170      2.00000
    107      -8.5903      2.00000
    108      -8.4936      2.00000
    109      -8.3777      2.00000
    110      -8.3510      2.00000
    111      -8.2542      2.00000
    112      -8.1383      2.00000
    113      -8.1114      2.00000
    114      -8.0143      2.00000
    115      -7.8989      2.00000
    116      -7.8720      2.00000
    117      -7.7750      2.00000
    118      -7.6595      2.00000
    119      -7.6333      2.00000
    120      -7.5371      2.00000
    121      -7.4198      2.00000
    122      -7.3928      2.00000
    123      -7.2958      2.00000
    124      -7.1807      2.00000
    125      -7.1520      2.00000
    126      -7.0522      2.00000
    127      -6.9412      2.00000
    128      -6.9150      2.00000
    129      -6.8187      2.00000
    130      -6.7011      2.00000
    131      -6.6795      2.00000
    132      -6.5883      2.00000
    133      -6.4622      2.00000
    134      -6.4286      2.00000
    135      -6.3172      2.00000
    136      -6.2239      2.00000
    137      -6.1857      2.00000
    138      -6.0559      2.00000
    139      -5.9792      2.00000
    140      -5.9549      2.00000
    141      -5.8639      2.00000
    142      -5.7401      2.00000
    143      -5.7273      2.00000
    144      -5.6454      2.00000
    145      -5.5128      2.00000
    146      -5.4633      2.00000
    147      -5.2634      2.00000
    148      -5.2146      2.00000
    149      -5.1318      2.00000
    150      -4.9524      2.00000
    151      -4.9005      2.00000
    152      -4.8805      2.00000
    153      -4.7369      2.00000
    154      -4.6387      2.00000
    155      -4.4995      2.00000
    156      -4.4436      2.00000
    157      -4.4085      2.00000
    158      -4.3702      2.00000
    159      -4.2875      2.00000
    160      -4.2858      0.35410
    161      -4.2745      0.00000
    162      -4.0475      0.00000
    163      -3.8577      0.00000
    164      -3.7052      0.00000
    165      -3.6030      0.00000
    166      -3.3104      0.00000
    167      -3.1978      0.00000
    168      -3.0641      0.00000
    169      -2.8721      0.00000
    170      -2.7211      0.00000
    171      -2.6351      0.00000
    172      -2.5266      0.00000
    173      -2.4296      0.00000
    174      -2.3217      0.00000
    175      -2.2649      0.00000
    176      -2.1758      0.00000
    177      -2.0326      0.00000
    178      -1.9269      0.00000
    179      -1.7983      0.00000
    180      -1.7356      0.00000
    181      -1.6677      0.00000
    182      -1.5386      0.00000
    183      -1.5074      0.00000
    184      -1.4902      0.00000
    185      -1.4152      0.00000
    186      -1.2899      0.00000
    187      -1.2779      0.00000
    188      -1.1947      0.00000
    189      -1.1505      0.00000
    190      -1.0494      0.00000
    191      -0.9822      0.00000
    192      -0.9490      0.00000
    193      -0.8515      0.00000
    194      -0.8098      0.00000
    195      -0.7274      0.00000
    196      -0.7023      0.00000
    197      -0.5675      0.00000
    198      -0.5279      0.00000
    199      -0.4722      0.00000
    200      -0.4099      0.00000
    201      -0.3266      0.00000
    202      -0.2343      0.00000
    203      -0.1963      0.00000
    204      -0.1040      0.00000
    205      -0.0847      0.00000
    206       0.0027      0.00000
    207       0.0086      0.00000
    208       0.1168      0.00000
    209       0.1537      0.00000
    210       0.1961      0.00000
    211       0.2469      0.00000
    212       0.2953      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
 10.499  13.968   0.000  -0.002   0.002  -0.000   0.011  -0.008
 13.968  18.583   0.000  -0.003   0.002  -0.000   0.015  -0.010
  0.000   0.000  -4.574   0.000  -0.000   8.946  -0.000   0.000
 -0.002  -0.003   0.000  -4.600   0.014  -0.000   8.987  -0.022
  0.002   0.002  -0.000   0.014  -4.581   0.000  -0.022   8.957
 -0.000  -0.000   8.946  -0.000   0.000 -19.648   0.000  -0.000
  0.011   0.015  -0.000   8.987  -0.022   0.000 -19.710   0.032
 -0.008  -0.010   0.000  -0.022   8.957  -0.000   0.032 -19.662
 total augmentation occupancy for first ion, spin component:           1
  8.621  -3.877   0.000  -1.043   0.567   0.000  -0.195   0.104
 -3.877   1.863   0.000   0.640  -0.355   0.000   0.118  -0.063
  0.000   0.000   1.211   0.000   0.000   0.073   0.000   0.000
 -1.043   0.640   0.000   2.070  -0.456   0.000   0.209  -0.072
  0.567  -0.355   0.000  -0.456   1.465   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time      6.5825: real time      6.6337
    FORLOC:  cpu time      0.6333: real time      0.6366
    FORNL :  cpu time     50.3902: real time     50.8234
    STRESS:  cpu time    253.7789: real time    255.9652
    FORCOR:  cpu time      1.6712: real time      1.6791
    FORHAR:  cpu time      0.9413: real time      0.9459
    MIXING:  cpu time      0.1198: real time      0.1204
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.16405

 E6    (eV) :    -4.6066
 E8    (eV) :    -1.5574
 % E8        : 25.27
    FORVDW:  cpu time      0.6849: real time      0.6884

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   146.56926   146.56926   146.56926
  Ewald  430644.52807428948.47443************     0.00000     0.00000 -4052.17397
  Hartree434640.40427434336.75206************     0.00000    -0.00000 -1189.73177
  E(xc)   -1241.88592 -1251.47855 -1215.56619    -0.00000    -0.00000   -19.36961
  Local  ************************859337.85909    -0.00000     0.00000  4785.01032
  n-local  -481.35082  -442.96716  -578.50301    -0.26093    -0.04961    71.04074
  augment    17.98088    18.18286    17.26518     0.00000    -0.00000     0.51160
  Kinetic  5388.45630  5594.39192  4841.66925     1.12243     0.30196   400.41779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.64891    -7.73208    -6.66111     0.00000     0.00000    -0.39964
  -------------------------------------------------------------------------------------
  Total       1.79130    -0.29133     8.11282     0.00000     0.00000    -4.69454
  in kB       0.92267    -0.15006     4.17879     0.00000     0.00000    -2.41808
  external pressure =        1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3110.51
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -38.007241043  0.000000000 71.940187941     0.000000000  0.000000000  0.013900436

  length of vectors
     9.089992317  4.756604528 81.363019933     0.124420510  0.210234001  0.013900436


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.559E+02 -.124E-12 -.149E+04   -.587E+02 0.745E-15 0.149E+04   0.232E+01 0.354E-18 -.331E+01   -.242E-02 -.280E-13 -.585E-02
   0.810E+02 0.225E-12 -.138E+04   -.831E+02 0.275E-14 0.139E+04   0.212E+01 -.172E-18 -.398E+01   -.111E-02 -.299E-13 -.129E-01
   0.644E+02 0.114E-12 -.109E+04   -.671E+02 0.274E-15 0.109E+04   0.288E+01 -.426E-20 -.534E+01   -.121E-03 -.130E-13 -.147E-01
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 -----------------------------------------------------------------------------------------------
   0.407E+03 0.283E-10 -.750E+03   0.142E-11 0.396E-13 -.227E-12   -.388E+03 -.101E-16 0.761E+03   0.109E-01 -.148E-13 -.116E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -26.43471      0.00000     50.03567        -0.647213      0.000000      1.071975
    -23.66632      2.37830     49.09705        -0.117791      0.000000      0.388328
    -24.45116      0.00000     46.28121        -0.041984      0.000000      0.132034
    -10.98021      0.00000     29.38615        -0.028959     -0.000000      0.117471
    -16.93085      0.00000     40.64952        -0.026422     -0.000000      0.110599
    -16.51698      0.00000     31.26338        -0.026209     -0.000000      0.110333
    -15.73214      2.37830     34.07922        -0.026452     -0.000000      0.110700
    -12.96376      0.00000     33.14060        -0.026540     -0.000000      0.111022
    -12.17892      2.37830     35.95645        -0.026671      0.000000      0.111109
    -13.74860      2.37830     30.32476        -0.025210     -0.000000      0.108022
    -18.12955      2.37830     47.21982        -0.035973      0.000000      0.120042
    -18.50053      0.00000     35.01783        -0.026688     -0.000000      0.111177
    -17.71569      2.37830     37.83368        -0.026560      0.000000      0.110926
    -22.46762      0.00000     42.52675        -0.026797      0.000000      0.111120
    -21.68278      2.37830     45.34259        -0.031261      0.000000      0.122341
    -14.94730      0.00000     36.89506        -0.026578     -0.000000      0.110899
    -14.16246      2.37830     39.71091        -0.026563      0.000000      0.110930
    -20.48407      0.00000     38.77229        -0.026566      0.000000      0.110990
    -19.69923      2.37830     41.58814        -0.026677      0.000000      0.111180
    -18.91439      0.00000     44.40398        -0.025301      0.000000      0.108382
    -14.53343      0.00000     27.50892        -0.033378     -0.000000      0.108338
    -10.19537      2.37830     32.20199        -0.027159     -0.000000      0.112512
    -12.54989      0.00000     23.75446        -0.633937     -0.000000      1.245122
     -9.78151      2.37830     22.81584        -1.043393      0.000000      1.896762
    -20.11310      2.37830     50.97428        -0.660511     -0.000000      0.838529
     -8.21183      2.37830     28.44753        -0.030273     -0.000000      0.118394
     -8.99667      0.00000     25.63169        -0.169820     -0.000000      0.356469
    -16.14601      2.37830     43.46537        -0.026797      0.000000      0.110849
     -6.22828      2.37830     24.69307        -0.418833      0.000000      0.908640
    -11.76505      2.37830     26.57030        -0.035182     -0.000000      0.124238
    -20.89794      0.00000     48.15844        -0.042564     -0.000000      0.142663
    -22.88148      0.00000     51.91290        -1.115565      0.000000      2.218289
     -6.73859      2.37830     25.65898        -0.121762      0.000000     -0.320096
    -23.39179      0.00000     52.87880         0.106510     -0.000000     -0.616138
    -19.01083      0.00000     35.98374        -0.058648     -0.000000     -0.287735
    -18.22599      2.37830     38.79958        -0.058698     -0.000000     -0.287615
    -20.62340      2.37830     51.94019         0.121007     -0.000000     -0.504467
    -10.29181      2.37830     23.78175        -0.067232     -0.000000     -0.210945
    -15.45761      0.00000     37.86097        -0.058718      0.000000     -0.287598
    -14.67277      2.37830     40.67681        -0.058674     -0.000000     -0.287798
    -22.19308      2.37830     46.30850        -0.041924     -0.000000     -0.314862
    -22.97792      0.00000     43.49266        -0.058350     -0.000000     -0.288184
    -26.94501      0.00000     51.00157         0.173304     -0.000000     -0.553579
    -21.40824      0.00000     49.12434        -0.106212     -0.000000     -0.196852
    -12.68922      2.37830     36.92235        -0.058645     -0.000000     -0.287663
    -24.17663      2.37830     50.06296         0.051817     -0.000000     -0.436660
     -8.72213      2.37830     29.41344        -0.057114      0.000000     -0.292422
    -24.96146      0.00000     47.24711        -0.058106     -0.000000     -0.287543
     -9.50697      0.00000     26.59759        -0.040090     -0.000000     -0.286901
    -15.04374      0.00000     28.47482        -0.062930     -0.000000     -0.283992
    -14.25890      2.37830     31.29067        -0.059437     -0.000000     -0.286418
    -17.44115      0.00000     41.61543        -0.059148     -0.000000     -0.286918
    -20.99437      0.00000     39.73820        -0.058601     -0.000000     -0.287754
    -11.49052      0.00000     30.35205        -0.057749     -0.000000     -0.286785
    -10.70568      2.37830     33.16790        -0.058377     -0.000000     -0.287964
    -12.27535      2.37830     27.53621        -0.060629     -0.000000     -0.274335
    -16.65631      2.37830     44.43127        -0.059210     -0.000000     -0.288263
    -13.06019      0.00000     24.72036        -0.151407     -0.000000     -0.267963
    -17.02728      0.00000     32.22928        -0.058825     -0.000000     -0.288300
    -16.24245      2.37830     35.04512        -0.058762      0.000000     -0.287661
    -18.63986      2.37830     48.18573        -0.054563      0.000000     -0.294686
    -19.42470      0.00000     45.36989        -0.063058      0.000000     -0.278727
    -13.47406      0.00000     34.10651        -0.058696     -0.000000     -0.287468
    -20.20954      2.37830     42.55404        -0.058143     -0.000000     -0.288299
    -20.35610      0.00000     47.13285         0.115585     -0.000000      0.118430
    -21.14094      2.37830     44.31701         0.082185      0.000000      0.178477
    -17.58772      2.37830     46.19423         0.090862     -0.000000      0.170958
    -25.89287      0.00000     49.01008         0.503428     -0.000000     -0.415969
    -23.12448      2.37830     48.07146         0.028973     -0.000000      0.198120
    -23.90932      0.00000     45.25562         0.095899      0.000000      0.160838
    -15.60417      2.37830     42.43978         0.085463      0.000000      0.176462
    -11.63708      2.37830     34.93086         0.085133      0.000000      0.176713
    -19.15739      2.37830     40.56255         0.085218      0.000000      0.176645
    -12.00805      0.00000     22.72887         0.825671      0.000000     -1.096479
     -9.23967      2.37830     21.79025         1.086929     -0.000000     -1.768607
     -8.45483      0.00000     24.60610         0.230144     -0.000000     -0.176493
     -5.68645      2.37830     23.66748         0.634105     -0.000000     -0.726293
    -13.99160      0.00000     26.48333         0.112266     -0.000000      0.153556
    -11.22321      2.37830     25.54471         0.094584      0.000000      0.123007
    -10.43837      0.00000     28.36056         0.078489      0.000000      0.179952
     -7.66999      2.37830     27.42194         0.092674     -0.000000      0.183774
    -15.97514      0.00000     30.23779         0.087697      0.000000      0.176831
    -13.20676      2.37830     29.29917         0.086318      0.000000      0.173832
    -12.42192      0.00000     32.11502         0.084874     -0.000000      0.176662
     -9.65354      2.37830     31.17640         0.084473     -0.000000      0.177941
    -17.95869      0.00000     33.99224         0.085342      0.000000      0.176881
    -15.19030      2.37830     33.05363         0.085711      0.000000      0.176591
    -14.40546      0.00000     35.86947         0.085266      0.000000      0.176553
    -22.33965      0.00000     50.88731         0.980646      0.000000     -1.525775
    -19.94223      0.00000     37.74670         0.085229     -0.000000      0.176654
    -17.17385      2.37830     36.80809         0.085262     -0.000000      0.176615
    -16.38901      0.00000     39.62393         0.085440     -0.000000      0.176542
    -13.62063      2.37830     38.68532         0.085303     -0.000000      0.176659
    -21.92578      0.00000     41.50116         0.085219     -0.000000      0.176570
    -18.37256      0.00000     43.37839         0.086321     -0.000000      0.174392
    -19.57126      2.37830     49.94869         0.460186     -0.000000     -0.237833
 -----------------------------------------------------------------------------------
    total drift:                               18.579147      0.000000      9.817774


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -638.97020900 eV

  energy  without entropy=     -638.97020900  energy(sigma->0) =     -638.97020900
 


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


    POTLOK:  cpu time      1.3417: real time      1.3493


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


 writing wavefunctions
     LOOP+:  cpu time   6937.0931: real time   6995.7515
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.286788;  320.000000 electrons
         Band energy:-0.384372E+04;  BLOECHL correction:   -0.001806

 total amount of memory used by VASP MPI-rank0   791698. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     155771. kBytes
   fftplans  :      86922. kBytes
   grid      :     153421. kBytes
   one-center:         73. kBytes
   wavefun   :     365511. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7054.726
                            User time (sec):     6936.413
                          System time (sec):      118.313
                         Elapsed time (sec):     7114.707
  
                   Maximum memory used (kb):     1405548.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       877727
                          Major page faults:          114
                 Voluntary context switches:         1454
