 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  16:36:09
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1315.7901

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

  length of vectors
     3.768457384  6.819094237 56.652854596     0.293603003  0.162158545  0.017663499

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.024884102  0.021023400  0.017663499

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15788
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  686
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1372
   support grid    NGXF=   180 NGYF=  216 NGZF= 1372
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 33.14 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48168.38*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


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

  length of vectors
     9.089992317 10.417847981 68.835352308     0.124420510  0.105117000  0.017663499


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     4613.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -28.188080836-19.586561843 49.629275919     0.000000000  0.000000000  0.020149397

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000 -0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.60001663
   0.75000000  0.25000000  0.63085996
   0.50000000  0.00000000  0.56917330
   0.00000000  0.50000000  0.44579998
   0.50000000  0.50000000  0.47664331
   0.50000000  0.00000000  0.44579998
   0.75000000  0.25000000  0.50748664
   0.50000000  0.50000000  0.41495665
   0.75000000  0.75000000  0.47664331
   0.25000000  0.25000000  0.47664331
   0.25000000  0.75000000  0.63085996
   0.00000000  0.00000000  0.47664331
   0.25000000  0.25000000  0.53832997
   0.00000000  0.00000000  0.53832997
   0.25000000  0.25000000  0.60001663
   0.00000000  0.50000000  0.50748664
   0.25000000  0.75000000  0.56917330
   0.50000000  0.00000000  0.50748664
   0.75000000  0.25000000  0.56917330
   0.00000000  0.50000000  0.56917330
   0.00000000  0.00000000  0.41495665
   0.25000000  0.75000000  0.50748664
   0.50000000  0.00000000  0.63085996
   0.25000000  0.25000000  0.41495665
   0.75000000  0.75000000  0.60001663
   0.75000000  0.75000000  0.41495665
   0.50000000  0.50000000  0.60001663
   0.75000000  0.75000000  0.53832997
   0.25000000  0.75000000  0.44579998
   0.75000000  0.25000000  0.44579998
   0.50000000  0.50000000  0.53832997
   0.00000000  0.50000000  0.63085996
   0.25000000  0.75000000  0.46167003
   0.00000000  0.50000000  0.64673001
   0.00000000  0.00000000  0.49251336
   0.25000000  0.25000000  0.55420002
   0.75000000  0.75000000  0.61588668
   0.25000000  0.25000000  0.43082670
   0.00000000  0.50000000  0.52335669
   0.25000000  0.75000000  0.58504335
   0.25000000  0.25000000  0.61588668
   0.00000000  0.00000000  0.55420002
   0.00000000  0.00000000  0.61588668
   0.50000000  0.50000000  0.55420002
   0.75000000  0.75000000  0.49251336
   0.75000000  0.25000000  0.64673001
   0.75000000  0.75000000  0.43082670
   0.50000000  0.00000000  0.58504335
   0.50000000  0.50000000  0.61588668
   0.00000000  0.00000000  0.43082670
   0.25000000  0.25000000  0.49251336
   0.50000000  0.50000000  0.49251336
   0.50000000  0.00000000  0.52335669
   0.00000000  0.50000000  0.46167003
   0.25000000  0.75000000  0.52335669
   0.75000000  0.25000000  0.46167003
   0.75000000  0.75000000  0.55420002
   0.50000000  0.00000000  0.64673001
   0.50000000  0.00000000  0.46167003
   0.75000000  0.25000000  0.52335669
   0.25000000  0.75000000  0.64673001
   0.00000000  0.50000000  0.58504335
   0.50000000  0.50000000  0.43082670
   0.75000000  0.25000000  0.58504335
   0.00000000  0.50000000  0.61400928
   0.25000000  0.25000000  0.58316594
   0.25000000  0.75000000  0.61400928
   0.50000000  0.00000000  0.61400928
   0.75000000  0.25000000  0.61400928
   0.00000000  0.00000000  0.58316594
   0.75000000  0.75000000  0.52147928
   0.75000000  0.75000000  0.45979262
   0.75000000  0.25000000  0.55232261
   0.00000000  0.00000000  0.39810596
   0.25000000  0.25000000  0.39810596
   0.00000000  0.50000000  0.42894929
   0.25000000  0.75000000  0.42894929
   0.50000000  0.00000000  0.42894929
   0.75000000  0.25000000  0.42894929
   0.50000000  0.50000000  0.39810596
   0.75000000  0.75000000  0.39810596
   0.00000000  0.00000000  0.45979262
   0.25000000  0.25000000  0.45979262
   0.00000000  0.50000000  0.49063595
   0.25000000  0.75000000  0.49063595
   0.50000000  0.00000000  0.49063595
   0.75000000  0.25000000  0.49063595
   0.50000000  0.50000000  0.45979262
   0.50000000  0.50000000  0.58316594
   0.00000000  0.00000000  0.52147928
   0.25000000  0.25000000  0.52147928
   0.00000000  0.50000000  0.55232261
   0.25000000  0.75000000  0.55232261
   0.50000000  0.00000000  0.55232261
   0.50000000  0.50000000  0.52147928
   0.75000000  0.75000000  0.58316594
 
 position of ions in cartesian coordinates  (Angst):
 -19.29363735-13.40623448 33.96929565
 -12.97202940-11.53855209 35.71545760
 -13.75686863-12.71709871 32.22313369
 -13.34300195 -4.84691933 25.23848587
  -9.78977836 -5.53605510 26.98464782
  -9.78977836 -9.96055564 25.23848587
  -9.00493913 -8.78200902 28.73080978
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -2.97923694 26.98464782
 -12.55816272 -8.09287325 26.98464782
 -16.52525299 -6.42491578 35.71545760
 -15.32654709-10.64969141 26.98464782
 -14.54170786 -9.47114479 30.47697174
 -17.31009222-12.02796294 30.47697174
 -16.52525299-10.84941632 33.96929565
 -15.32654709 -6.22519087 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -11.77332349-11.33882718 28.73080978
 -10.98848427-10.16028056 32.22313369
 -17.31009222 -7.60346240 32.22313369
 -13.34300195 -9.27141988 23.49232391
 -12.55816272 -3.66837271 28.73080978
 -15.74041376-14.09537025 35.71545760
 -10.57461759 -6.71460172 23.49232391
 -10.98848427 -5.73578001 33.96929565
  -5.03784886 -1.60096541 23.49232391
 -13.75686863 -8.29259817 33.96929565
  -9.00493913 -4.35750848 30.47697174
 -10.57461759 -2.29010118 25.23848587
  -7.02139400 -7.40373749 25.23848587
 -11.77332349 -6.91432663 30.47697174
 -19.29363735 -8.98173394 35.71545760
 -11.08492195 -2.64468750 26.13695201
 -19.80394172 -9.33632026 36.61392374
 -15.83685145-11.00427774 27.88311396
 -15.05201222 -9.82573111 31.37543787
 -11.49878863 -6.09036634 34.86776179
 -11.08492195 -7.06918805 24.39079005
 -15.83685145 -6.57977719 29.62927592
 -15.05201222 -5.40123057 33.12159983
 -17.03555736-11.20400265 34.86776179
 -17.82039658-12.38254927 31.37543787
 -19.80394172-13.76082080 34.86776179
 -12.28362786 -7.26891296 31.37543787
  -7.53169836 -3.33382327 27.88311396
 -13.48233376-11.89313842 36.61392374
  -5.54815323 -1.95555174 24.39079005
 -14.26717299-13.07168504 33.12159983
 -14.26717299 -8.64718449 34.86776179
 -13.85330632 -9.62600620 24.39079005
 -13.06846709 -8.44745958 27.88311396
 -10.30008273 -5.89064142 27.88311396
 -12.28362786-11.69341350 29.62927592
 -13.85330632 -5.20150566 26.13695201
 -13.06846709 -4.02295904 29.62927592
  -7.53169836 -7.75832381 26.13695201
  -9.51524350 -4.71209480 31.37543787
 -16.25071813-14.44995657 36.61392374
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -17.03555736 -6.77950211 36.61392374
 -17.82039658 -7.95804873 33.12159983
  -8.31653759 -4.51236989 24.39079005
 -11.49878863-10.51486688 33.12159983
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -15.98341638 -6.04841919 34.76147429
 -15.19857715-13.71887366 34.76147429
 -12.43019279-11.16205550 34.76147429
 -18.75180074-13.02973789 33.01531233
  -8.46310252 -3.98101189 29.52298842
  -6.47955738 -2.60274035 26.03066451
 -10.44664765 -9.78378397 31.26915038
 -12.80116534 -8.89492328 22.53834060
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -1.91360459 24.28450255
  -9.24794175 -9.58405905 24.28450255
  -6.47955738 -7.02724090 24.28450255
  -7.26439661 -3.78128697 22.53834060
  -4.49601225 -1.22446882 22.53834060
 -14.78471047-10.27319482 26.03066451
 -12.01632611 -7.71637666 26.03066451
 -14.78471047 -5.84869428 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -11.23148688-10.96233059 27.77682647
  -8.46310252 -8.40551243 27.77682647
  -9.24794175 -5.15955851 26.03066451
 -13.21503201 -7.91610158 33.01531233
 -16.76825561-11.65146635 29.52298842
 -13.99987124 -9.09464820 29.52298842
 -16.76825561 -7.22696581 31.26915038
 -13.99987124 -4.67014766 31.26915038
 -13.21503201-12.34060212 31.26915038
 -11.23148688 -6.53783004 29.52298842
 -10.44664765 -5.35928342 33.01531233
 


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonl-proj :     162650. kBytes
   fftplans  :      84707. kBytes
   grid      :     149506. kBytes
   one-center:         36. kBytes
   wavefun   :     445634. kBytes
 
     INWAV:  cpu time     37.9527: real time     38.2814
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =337
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 773415 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           720 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0120: real time      0.0120


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




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


    POTLOK:  cpu time      0.6491: real time      0.6539
    SETDIJ:  cpu time      0.0042: real time      0.0049
     EDDAV:  cpu time     73.0428: real time     73.9829
       DOS:  cpu time      0.0039: real time      0.0044
    CHARGE:  cpu time      3.7278: real time      3.8340
    MIXING:  cpu time      0.0444: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     77.4723: real time     78.5253

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.1222323E+04  (-0.6559022E+03)
 number of electron     319.9999997 magnetization 
 augmentation part        3.4223997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.001695     -0.001178      0.002985 electrons x Angstroem
 Tr[quadrupol]     -5644.797766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.044173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13524E+02    rms(broyden)= 0.13524E+02
  rms(prec ) = 0.15043E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.57787199
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269512.39001156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.80075830
  PAW double counting   =     10098.84177370   -10155.45833960
  entropy T*S    EENTRO =        -0.13359974
  eigenvalues    EBANDS =     -3049.86829728
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1222.32335421 eV

  energy without entropy =     1222.45695395  energy(sigma->0) =     1222.39015408


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




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


    POTLOK:  cpu time      0.6720: real time      0.6791
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     95.0806: real time     96.3320
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.7351: real time      3.7639
    MIXING:  cpu time      0.0377: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     99.5307: real time    100.8185

 eigenvalue-minimisations  :  8996
 total energy-change (2. order) :-0.1268452E+04  (-0.2238149E+04)
 number of electron     319.9999997 magnetization 
 augmentation part        5.3328252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.119454      2.167560     -5.492258 electrons x Angstroem
 Tr[quadrupol]     -5383.905116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.014646 eV
 added-field ion interaction         81.270906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58166E+01    rms(broyden)= 0.58165E+01
  rms(prec ) = 0.61968E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8263
  0.8263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.87830493
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -267274.15071207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1021.23320465
  PAW double counting   =     19895.20780341   -19947.83838628
  entropy T*S    EENTRO =        -0.10572006
  eigenvalues    EBANDS =     -6580.30608111
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.12838813 eV

  energy without entropy =      -46.02266807  energy(sigma->0) =      -46.07552810


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




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


    POTLOK:  cpu time      0.6706: real time      0.6756
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     83.1918: real time     84.1284
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.6668: real time      3.6998
    MIXING:  cpu time      0.0487: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     87.5824: real time     88.5574

 eigenvalue-minimisations  :  7528
 total energy-change (2. order) :-0.7270256E+03  (-0.9414186E+03)
 number of electron     319.9999995 magnetization 
 augmentation part       11.0485617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.353352      1.635233     -4.143424 electrons x Angstroem
 Tr[quadrupol]     -5349.628660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.577472 eV
 added-field ion interaction         61.311723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75671E+01    rms(broyden)= 0.75670E+01
  rms(prec ) = 0.76833E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584  0.6584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.35629589
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -267054.73310333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1021.80584310
  PAW double counting   =     22609.57863605   -22663.60270979
  entropy T*S    EENTRO =        -0.01194414
  eigenvalues    EBANDS =     -7506.50020178
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -773.15398560 eV

  energy without entropy =     -773.14204146  energy(sigma->0) =     -773.14801353


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




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


    POTLOK:  cpu time      0.6745: real time      0.6796
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     73.7798: real time     74.4859
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.6444: real time      3.6705
    MIXING:  cpu time      0.0246: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     78.1291: real time     78.8666

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) :-0.1204950E+02  (-0.1270941E+03)
 number of electron     319.9999994 magnetization 
 augmentation part       11.7678704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.486532      1.727773     -4.377906 electrons x Angstroem
 Tr[quadrupol]     -5354.607794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.644682 eV
 added-field ion interaction         64.781444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60615E+01    rms(broyden)= 0.60614E+01
  rms(prec ) = 0.61512E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6603
  0.6908  0.6450  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.75880736
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -267469.32164874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1047.18701029
  PAW double counting   =     22775.08576679   -22833.16105494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7128.70556226
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -785.20348309 eV

  energy without entropy =     -785.20348309  energy(sigma->0) =     -785.20348309


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




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


    POTLOK:  cpu time      0.6770: real time      0.6814
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     76.3043: real time     77.0392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.6459: real time      3.6725
    MIXING:  cpu time      0.0431: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     80.6772: real time     81.4435

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) : 0.5282632E+02  (-0.9415325E+01)
 number of electron     319.9999994 magnetization 
 augmentation part       11.2293975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.640896      1.835033     -4.649686 electrons x Angstroem
 Tr[quadrupol]     -5362.070175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.727210 eV
 added-field ion interaction         68.803069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47105E+01    rms(broyden)= 0.47105E+01
  rms(prec ) = 0.47844E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9256
  1.1140  1.1140  0.7372  0.7372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       154.69790420
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -267831.29791116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1067.69621532
  PAW double counting   =     23658.40586705   -23719.19380609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6735.63862674
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -732.37715901 eV

  energy without entropy =     -732.37715901  energy(sigma->0) =     -732.37715901


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




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


    POTLOK:  cpu time      0.6814: real time      0.6859
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     76.3270: real time     77.1813
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.6103: real time      3.6376
    MIXING:  cpu time      0.0248: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     80.6508: real time     81.5370

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) : 0.6724877E+02  (-0.1924111E+02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.7898755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.001121      2.085337     -5.283916 electrons x Angstroem
 Tr[quadrupol]     -5382.393003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.939127 eV
 added-field ion interaction         78.187990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24362E+01    rms(broyden)= 0.24362E+01
  rms(prec ) = 0.24891E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0203
  1.2896  1.2896  0.7848  0.8688  0.8688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       163.87090798
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -268680.50613087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1114.72222473
  PAW double counting   =     25683.75912571   -25750.23317374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5869.69453725
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -665.12838503 eV

  energy without entropy =     -665.12838503  energy(sigma->0) =     -665.12838503


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




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


    POTLOK:  cpu time      0.6886: real time      0.6932
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     80.2223: real time     80.9710
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      3.6095: real time      3.6357
    MIXING:  cpu time      0.0353: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time     84.5622: real time     85.3424

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) : 0.1899814E+02  (-0.6345626E+01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.0432512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.157512      2.194005     -5.559265 electrons x Angstroem
 Tr[quadrupol]     -5394.267141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.039555 eV
 added-field ion interaction         82.262431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16156E+01    rms(broyden)= 0.16156E+01
  rms(prec ) = 0.16556E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
  1.3562  1.3562  1.0689  1.0689  0.7728  0.7728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.84492131
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269082.63400698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.38918403
  PAW double counting   =     27505.14680281   -27573.37064991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5472.45969529
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.13024564 eV

  energy without entropy =     -646.13024564  energy(sigma->0) =     -646.13024564


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




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


    POTLOK:  cpu time      0.6963: real time      0.7007
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     82.8014: real time     83.5980
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      3.6160: real time      3.6426
    MIXING:  cpu time      0.0414: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     87.1606: real time     87.9887

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) : 0.8334350E+01  (-0.5183092E+01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.6045370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.061888      2.127561     -5.390905 electrons x Angstroem
 Tr[quadrupol]     -5394.878757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.977543 eV
 added-field ion interaction         79.771149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73959E+00    rms(broyden)= 0.73959E+00
  rms(prec ) = 0.79928E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  1.4364  1.4364  1.0550  1.0550  0.9130  0.9130  0.7281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.41565120
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -268970.22829915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1128.68854831
  PAW double counting   =     28136.32676429   -28202.81608386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5568.13567481
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.79589562 eV

  energy without entropy =     -637.79589562  energy(sigma->0) =     -637.79589562


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




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


    POTLOK:  cpu time      0.6874: real time      0.6929
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     80.3580: real time     81.2044
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.6139: real time      3.6474
    MIXING:  cpu time      0.0353: real time      0.0359
    --------------------------------------------
      LOOP:  cpu time     84.6998: real time     85.5859

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) : 0.2447064E+01  (-0.8075537E+00)
 number of electron     319.9999994 magnetization 
 augmentation part        9.4872729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.067990      2.131801     -5.401650 electrons x Angstroem
 Tr[quadrupol]     -5398.648441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.981444 eV
 added-field ion interaction         79.930142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45142E+00    rms(broyden)= 0.45142E+00
  rms(prec ) = 0.52347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0820
  1.5628  1.5628  1.0919  1.0919  0.9618  0.9618  0.7113  0.7113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.57074281
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269052.61443226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1132.48345292
  PAW double counting   =     28533.10095742   -28599.76132497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5487.08142580
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -635.34883149 eV

  energy without entropy =     -635.34883149  energy(sigma->0) =     -635.34883149


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




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


    POTLOK:  cpu time      0.6877: real time      0.6942
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     86.9533: real time     87.8956
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      3.6276: real time      3.6543
    MIXING:  cpu time      0.0432: real time      0.0436
    --------------------------------------------
      LOOP:  cpu time     91.3176: real time     92.2935

 eigenvalue-minimisations  :  8008
 total energy-change (2. order) : 0.1575047E+01  (-0.9748048E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.4287897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.079652      2.139904     -5.422182 electrons x Angstroem
 Tr[quadrupol]     -5402.418296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.988919 eV
 added-field ion interaction         80.233963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31115E+00    rms(broyden)= 0.31115E+00
  rms(prec ) = 0.39522E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1704
  1.8916  1.8916  1.1567  1.1567  1.0026  1.0026  0.8277  0.8277  0.7761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.86708882
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269105.61118454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1134.34193956
  PAW double counting   =     28706.06903039   -28772.56934395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5434.82451282
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -633.77378414 eV

  energy without entropy =     -633.77378414  energy(sigma->0) =     -633.77378414


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




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


    POTLOK:  cpu time      0.6855: real time      0.6902
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     80.6255: real time     81.3972
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      3.6399: real time      3.6663
    MIXING:  cpu time      0.0351: real time      0.0354
    --------------------------------------------
      LOOP:  cpu time     84.9910: real time     85.7941

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) : 0.2160870E+01  (-0.8615006E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.4167029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.101554      2.155123     -5.460743 electrons x Angstroem
 Tr[quadrupol]     -5409.033494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.003035 eV
 added-field ion interaction         80.804568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21743E+00    rms(broyden)= 0.21743E+00
  rms(prec ) = 0.31272E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1917
  2.1524  2.1524  1.1902  1.1902  0.9891  0.9891  0.8921  0.8921  0.7350  0.7350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.42357755
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269174.70271107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.92173647
  PAW double counting   =     28846.66172683   -28912.84467082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5366.02577109
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -631.61291373 eV

  energy without entropy =     -631.61291373  energy(sigma->0) =     -631.61291373


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




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


    POTLOK:  cpu time      0.6848: real time      0.6892
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     80.0885: real time     80.8484
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.7414: real time      3.7691
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     84.5471: real time     85.3393

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) : 0.1094183E+01  (-0.6194941E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.4288156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.126922      2.172750     -5.505408 electrons x Angstroem
 Tr[quadrupol]     -5413.849445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.019510 eV
 added-field ion interaction         81.465489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22509E+00    rms(broyden)= 0.22509E+00
  rms(prec ) = 0.30739E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1731
  2.2586  2.2586  1.2199  1.2199  0.9981  0.9981  0.9144  0.9144  0.7322  0.7322
  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.06802340
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269213.37287418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.20858536
  PAW double counting   =     28829.04962758   -28895.08230423
  entropy T*S    EENTRO =        -0.00679852
  eigenvalues    EBANDS =     -5327.33618897
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -630.51873115 eV

  energy without entropy =     -630.51193264  energy(sigma->0) =     -630.51533189


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




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


    POTLOK:  cpu time      0.6789: real time      0.6834
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     78.7806: real time     79.6028
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      3.8483: real time      3.8805
    MIXING:  cpu time      0.0434: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     83.3564: real time     84.2158

 eigenvalue-minimisations  :  7048
 total energy-change (2. order) :-0.3840236E+00  (-0.2056968E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3317846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.172846      2.204660     -5.586264 electrons x Angstroem
 Tr[quadrupol]     -5419.680999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.049676 eV
 added-field ion interaction         82.661936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16003E+01    rms(broyden)= 0.16003E+01
  rms(prec ) = 0.18326E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0765
  2.2609  2.2609  1.2202  1.2202  0.9982  0.9982  0.9144  0.9144  0.7328  0.7328
  0.6631  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       168.23430451
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269265.90213478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.95299926
  PAW double counting   =     28783.96288534   -28850.02152623
  entropy T*S    EENTRO =        -0.38525409
  eigenvalues    EBANDS =     -5276.69722718
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -630.90275475 eV

  energy without entropy =     -630.51750066  energy(sigma->0) =     -630.71012771


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




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


    POTLOK:  cpu time      0.6817: real time      0.6865
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     76.2452: real time     77.0492
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.8231: real time      3.8569
    MIXING:  cpu time      0.0422: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time     80.7975: real time     81.6407

 eigenvalue-minimisations  :  6756
 total energy-change (2. order) : 0.1073995E+01  (-0.5341878E+00)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3834539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.149276      2.188283     -5.544765 electrons x Angstroem
 Tr[quadrupol]     -5419.776828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.034139 eV
 added-field ion interaction         82.047873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22923E+00    rms(broyden)= 0.22922E+00
  rms(prec ) = 0.25213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0045
  2.2590  2.2590  1.2231  1.2231  0.9966  0.9966  0.9103  0.9103  0.7285  0.7285
  0.5290  0.2175  0.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.63577932
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269263.79958787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.66033788
  PAW double counting   =     28756.60142861   -28822.68519616
  entropy T*S    EENTRO =        -0.15676508
  eigenvalues    EBANDS =     -5277.03795444
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.82875934 eV

  energy without entropy =     -629.67199425  energy(sigma->0) =     -629.75037679


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




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


    POTLOK:  cpu time      0.6828: real time      0.6873
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     81.2203: real time     82.0363
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.7862: real time      3.8134
    MIXING:  cpu time      0.0423: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     85.7373: real time     86.5859

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) : 0.1176949E+00  (-0.3698055E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3772471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.145189      2.185443     -5.537569 electrons x Angstroem
 Tr[quadrupol]     -5421.211923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.031456 eV
 added-field ion interaction         81.941383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17606E+00    rms(broyden)= 0.17606E+00
  rms(prec ) = 0.20620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1240
  2.3992  2.3992  1.3845  1.3845  1.0984  1.0984  0.9647  0.9647  0.8988  0.8988
  0.7511  0.7511  0.6881  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       167.53197171
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269275.78170447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.79879120
  PAW double counting   =     28760.97611181   -28827.06436945
  entropy T*S    EENTRO =        -0.14772017
  eigenvalues    EBANDS =     -5264.97734352
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.71106448 eV

  energy without entropy =     -629.56334431  energy(sigma->0) =     -629.63720440


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




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


    POTLOK:  cpu time      0.6793: real time      0.6843
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     77.1672: real time     77.9323
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7218: real time      3.7496
    MIXING:  cpu time      0.0348: real time      0.0355
    --------------------------------------------
      LOOP:  cpu time     81.6091: real time     82.4077

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) : 0.3862697E+00  (-0.3123630E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3801988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.118171      2.166669     -5.490000 electrons x Angstroem
 Tr[quadrupol]     -5429.096602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.013812 eV
 added-field ion interaction         81.237489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16880E+00    rms(broyden)= 0.16880E+00
  rms(prec ) = 0.21895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1384
  2.5455  2.5455  1.4883  1.4883  1.1678  1.1678  0.9925  0.9925  0.8889  0.8889
  0.7733  0.7733  0.6549  0.6549  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.84572212
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269332.19488208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1136.81419803
  PAW double counting   =     28727.43439866   -28793.51570538
  entropy T*S    EENTRO =        -0.09289198
  eigenvalues    EBANDS =     -5207.56883255
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.32479478 eV

  energy without entropy =     -629.23190280  energy(sigma->0) =     -629.27834879


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




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


    POTLOK:  cpu time      0.6793: real time      0.6839
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     84.2061: real time     85.0557
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.7811: real time      3.8089
    MIXING:  cpu time      0.0352: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     88.7067: real time     89.5891

 eigenvalue-minimisations  :  7644
 total energy-change (2. order) : 0.1080331E+00  (-0.2685002E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3706634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.103094      2.156193     -5.463456 electrons x Angstroem
 Tr[quadrupol]     -5432.534826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -1.004032 eV
 added-field ion interaction         80.844702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18588E+00    rms(broyden)= 0.18588E+00
  rms(prec ) = 0.23447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1642
  2.8920  2.8920  1.5345  1.5345  1.1924  1.1924  1.0288  1.0288  0.8959  0.8959
  0.8004  0.8004  0.7742  0.7742  0.3372  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       166.46271499
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269359.90807566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.02361960
  PAW double counting   =     28729.26113669   -28795.37748818
  entropy T*S    EENTRO =        -0.08403892
  eigenvalues    EBANDS =     -5179.54782859
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.21676166 eV

  energy without entropy =     -629.13272274  energy(sigma->0) =     -629.17474220


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




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


    POTLOK:  cpu time      0.6857: real time      0.6903
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     79.8679: real time     80.6173
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7156: real time      3.7430
    MIXING:  cpu time      0.0356: real time      0.0358
    --------------------------------------------
      LOOP:  cpu time     84.3109: real time     85.0925

 eigenvalue-minimisations  :  7136
 total energy-change (2. order) : 0.3022484E-01  (-0.9277290E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3759988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.074219      2.136129     -5.412616 electrons x Angstroem
 Tr[quadrupol]     -5436.233562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.985433 eV
 added-field ion interaction         80.092411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23975E+00    rms(broyden)= 0.23975E+00
  rms(prec ) = 0.29766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2002
  3.2109  3.2109  1.7309  1.7309  1.1929  1.1929  1.0343  1.0343  0.8553  0.8553
  0.9162  0.9162  0.7874  0.7874  0.4853  0.4082  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       165.72902345
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269387.70527385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.10506628
  PAW double counting   =     28737.39011926   -28803.53668044
  entropy T*S    EENTRO =        -0.03149693
  eigenvalues    EBANDS =     -5151.09049298
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.18653682 eV

  energy without entropy =     -629.15503988  energy(sigma->0) =     -629.17078835


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




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


    POTLOK:  cpu time      0.6799: real time      0.6845
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     81.0888: real time     81.9230
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.6985: real time      3.7317
    MIXING:  cpu time      0.0343: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     85.5076: real time     86.3800

 eigenvalue-minimisations  :  7280
 total energy-change (2. order) :-0.1758819E-01  (-0.5534104E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3858693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           3.026171      2.102743     -5.328021 electrons x Angstroem
 Tr[quadrupol]     -5441.506409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.954870 eV
 added-field ion interaction         78.840628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27214E+00    rms(broyden)= 0.27214E+00
  rms(prec ) = 0.33176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2742
  3.7956  3.7956  1.9011  1.9011  1.1911  1.1911  1.0164  1.0164  0.9464  0.9464
  0.9090  0.9090  0.7873  0.7873  0.7103  0.7103  0.3676  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       164.50780292
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269424.56889391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.01721749
  PAW double counting   =     28742.97200874   -28809.13327823
  entropy T*S    EENTRO =        -0.00655070
  eigenvalues    EBANDS =     -5112.94562972
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.20412500 eV

  energy without entropy =     -629.19757431  energy(sigma->0) =     -629.20084965


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




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


    POTLOK:  cpu time      0.6836: real time      0.6886
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     82.0872: real time     83.0185
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.6958: real time      3.7226
    MIXING:  cpu time      0.0357: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time     86.5064: real time     87.4698

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) :-0.2271383E-01  (-0.5239566E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3908277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.961299      2.057667     -5.213804 electrons x Angstroem
 Tr[quadrupol]     -5448.701946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.914370 eV
 added-field ion interaction         77.150523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29128E+00    rms(broyden)= 0.29128E+00
  rms(prec ) = 0.34909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3368
  4.2437  4.2437  2.0991  2.0991  1.1919  1.1919  1.0181  1.0181  1.0955  1.0955
  0.8652  0.8652  0.8710  0.8710  0.7762  0.7762  0.6504  0.3722  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       162.85819820
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269476.44446818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.01533972
  PAW double counting   =     28747.63337980   -28813.82477989
  entropy T*S    EENTRO =        -0.00097801
  eigenvalues    EBANDS =     -5059.41672887
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.22683883 eV

  energy without entropy =     -629.22586082  energy(sigma->0) =     -629.22634983


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




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


    POTLOK:  cpu time      0.6919: real time      0.6967
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     77.8934: real time     78.6384
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.7100: real time      3.7384
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time     82.3488: real time     83.1275

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) : 0.6518606E-02  (-0.2803371E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3948879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.895748      2.012118     -5.098392 electrons x Angstroem
 Tr[quadrupol]     -5455.776455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.874337 eV
 added-field ion interaction         75.442730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30352E+00    rms(broyden)= 0.30352E+00
  rms(prec ) = 0.35965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4047
  4.7812  4.7812  2.1963  2.1963  1.1930  1.1930  1.3583  1.3583  1.0208  1.0208
  0.8594  0.8594  0.9214  0.9214  0.7842  0.7842  0.7197  0.7197  0.3713  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       161.19043792
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269526.91743197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.02174681
  PAW double counting   =     28746.71219824   -28812.91264781
  entropy T*S    EENTRO =        -0.00018373
  eigenvalues    EBANDS =     -5007.26763810
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.22032023 eV

  energy without entropy =     -629.22013650  energy(sigma->0) =     -629.22022836


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




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


    POTLOK:  cpu time      0.6988: real time      0.7052
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     76.6143: real time     77.3340
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.6078: real time      3.6352
    MIXING:  cpu time      0.0350: real time      0.0353
    --------------------------------------------
      LOOP:  cpu time     80.9602: real time     81.7138

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) : 0.1600205E-01  (-0.1370024E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3937746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.796325      1.943034     -4.923344 electrons x Angstroem
 Tr[quadrupol]     -5466.427327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.815329 eV
 added-field ion interaction         72.852472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30255E+00    rms(broyden)= 0.30255E+00
  rms(prec ) = 0.35860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  4.8756  4.8756  2.5046  2.5046  1.4872  1.4872  1.1914  1.1914  1.0197  1.0197
  0.8713  0.8713  0.9241  0.9241  0.8292  0.8292  0.7351  0.7191  0.7191  0.3714
  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       158.65918799
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269603.88698460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.17246926
  PAW double counting   =     28752.19628378   -28818.41128605
  entropy T*S    EENTRO =        -0.00001039
  eigenvalues    EBANDS =     -4927.88717657
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.20431818 eV

  energy without entropy =     -629.20430779  energy(sigma->0) =     -629.20431298


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




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


    POTLOK:  cpu time      0.6949: real time      0.6995
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     77.8197: real time     78.5970
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.6441: real time      3.6726
    MIXING:  cpu time      0.0436: real time      0.0439
    --------------------------------------------
      LOOP:  cpu time     82.2114: real time     83.0222

 eigenvalue-minimisations  :  6992
 total energy-change (2. order) : 0.9626288E-01  (-0.1533619E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3975578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.728021      1.895572     -4.803083 electrons x Angstroem
 Tr[quadrupol]     -5475.031749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.775984 eV
 added-field ion interaction         71.072930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30849E+00    rms(broyden)= 0.30849E+00
  rms(prec ) = 0.36343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4368
  5.1328  5.1328  2.5630  2.5630  1.5871  1.5871  1.1926  1.1926  1.0345  1.0345
  0.9638  0.9638  0.8661  0.8661  0.8239  0.8239  0.7137  0.7137  0.7146  0.7146
  0.3714  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       156.91899088
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269663.68747528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.18967648
  PAW double counting   =     28746.05619512   -28812.25236433
  entropy T*S    EENTRO =        -0.00000895
  eigenvalues    EBANDS =     -4866.28626761
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -629.10805529 eV

  energy without entropy =     -629.10804634  energy(sigma->0) =     -629.10805082


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




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


    POTLOK:  cpu time      0.6880: real time      0.6931
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     74.4573: real time     75.2073
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      3.6345: real time      3.6625
    MIXING:  cpu time      0.0361: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time     78.8217: real time     79.6051

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) : 0.2013124E+00  (-0.3583906E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3850742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.587734      1.798094     -4.556087 electrons x Angstroem
 Tr[quadrupol]     -5493.468902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.698227 eV
 added-field ion interaction         67.418048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29484E+00    rms(broyden)= 0.29484E+00
  rms(prec ) = 0.35006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5222
  5.5536  5.5536  2.9617  2.9617  1.8000  1.8000  1.1929  1.1929  1.0236  1.0236
  1.0680  1.0680  0.8612  0.8612  0.9630  0.9630  0.7875  0.7875  0.7174  0.7174
  0.7272  0.3714  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       153.34186562
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269797.06624381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.64644593
  PAW double counting   =     28740.95070681   -28807.18447413
  entropy T*S    EENTRO =        -0.00000350
  eigenvalues    EBANDS =     -4729.54823823
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -628.90674292 eV

  energy without entropy =     -628.90673942  energy(sigma->0) =     -628.90674117


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




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


    POTLOK:  cpu time      0.6834: real time      0.6879
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     78.8223: real time     79.5337
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.6310: real time      3.6572
    MIXING:  cpu time      0.0369: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time     83.1781: real time     83.9205

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.2578694E+00  (-0.2960368E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3742840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.468338      1.715131     -4.345873 electrons x Angstroem
 Tr[quadrupol]     -5511.301822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.635282 eV
 added-field ion interaction         64.307432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28427E+00    rms(broyden)= 0.28427E+00
  rms(prec ) = 0.33923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5612
  5.9496  5.9496  3.0504  3.0504  1.9141  1.9141  1.1933  1.1933  1.2329  1.2329
  1.0213  1.0213  1.0395  1.0395  0.8620  0.8620  0.8114  0.8114  0.7224  0.7224
  0.7245  0.7245  0.3714  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.29419461
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -269922.85222769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.98885191
  PAW double counting   =     28737.03935322   -28803.27978943
  entropy T*S    EENTRO =        -0.00003445
  eigenvalues    EBANDS =     -4600.79242005
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -628.64887347 eV

  energy without entropy =     -628.64883903  energy(sigma->0) =     -628.64885625


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




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


    POTLOK:  cpu time      0.6766: real time      0.6811
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     80.1119: real time     80.9241
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.6565: real time      3.6834
    MIXING:  cpu time      0.0451: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time     84.4946: real time     85.3387

 eigenvalue-minimisations  :  7172
 total energy-change (2. order) : 0.3230385E+00  (-0.2695339E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3783006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.416196      1.678900     -4.254069 electrons x Angstroem
 Tr[quadrupol]     -5524.254595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.608726 eV
 added-field ion interaction         62.948984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28149E+00    rms(broyden)= 0.28149E+00
  rms(prec ) = 0.33465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6765
  8.2342  4.9879  4.9879  2.6958  2.1010  2.1010  1.1931  1.1931  1.2743  1.2743
  1.0221  1.0221  1.0415  1.0415  0.8632  0.8632  0.9174  0.9174  0.7955  0.7955
  0.7209  0.7209  0.7227  0.3714  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.96230282
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270006.31997565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.97429996
  PAW double counting   =     28744.54340727   -28810.75023392
  entropy T*S    EENTRO =        -0.00217692
  eigenvalues    EBANDS =     -4515.68665694
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -628.32583497 eV

  energy without entropy =     -628.32365806  energy(sigma->0) =     -628.32474652


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




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


    POTLOK:  cpu time      0.6715: real time      0.6761
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     80.2993: real time     81.0990
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      3.7262: real time      3.7535
    MIXING:  cpu time      0.0366: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time     84.7421: real time     85.5741

 eigenvalue-minimisations  :  7072
 total energy-change (2. order) : 0.3108247E+00  (-0.2738892E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3611804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.371720      1.647996     -4.175763 electrons x Angstroem
 Tr[quadrupol]     -5537.386210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.586522 eV
 added-field ion interaction         61.790260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25978E+00    rms(broyden)= 0.25978E+00
  rms(prec ) = 0.30481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6339
  8.6331  4.9723  4.9723  2.8024  2.0832  2.0832  1.1930  1.1930  1.2942  1.2942
  1.0219  1.0219  0.8633  0.8633  0.9132  0.9132  1.0153  1.0153  0.7936  0.7936
  0.7225  0.7203  0.7203  0.3714  0.0542  0.1572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.82578275
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270093.48891353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.18833391
  PAW double counting   =     28746.70997939   -28812.92129338
  entropy T*S    EENTRO =        -0.03659705
  eigenvalues    EBANDS =     -4427.24550071
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -628.01501023 eV

  energy without entropy =     -627.97841318  energy(sigma->0) =     -627.99671171


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




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


    POTLOK:  cpu time      0.6697: real time      0.6740
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     81.3810: real time     82.1360
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.6810: real time      3.7084
    MIXING:  cpu time      0.0472: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time     85.7833: real time     86.5704

 eigenvalue-minimisations  :  7292
 total energy-change (2. order) : 0.3142860E-01  (-0.9483377E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3638033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.375917      1.650912     -4.183152 electrons x Angstroem
 Tr[quadrupol]     -5537.638382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.588599 eV
 added-field ion interaction         61.899589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25456E+00    rms(broyden)= 0.25456E+00
  rms(prec ) = 0.30001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5888
  8.6211  4.9853  4.9853  2.8475  2.0905  2.0905  1.1930  1.1930  1.2977  1.2977
  1.0218  1.0218  1.0094  1.0094  0.8638  0.8638  0.9119  0.9119  0.7933  0.7933
  0.7203  0.7203  0.7226  0.3714  0.0542  0.2529  0.2529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.93303454
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270093.18285582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.13898724
  PAW double counting   =     28746.11542043   -28812.32006559
  entropy T*S    EENTRO =        -0.03689762
  eigenvalues    EBANDS =     -4427.58440322
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.98358163 eV

  energy without entropy =     -627.94668401  energy(sigma->0) =     -627.96513282


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




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


    POTLOK:  cpu time      0.6754: real time      0.6803
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     77.0852: real time     77.7888
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      3.6653: real time      3.6922
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     81.4682: real time     82.2038

 eigenvalue-minimisations  :  6808
 total energy-change (2. order) : 0.6262805E-01  (-0.3291126E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3598622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.378949      1.653019     -4.188491 electrons x Angstroem
 Tr[quadrupol]     -5539.419657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.590103 eV
 added-field ion interaction         61.978591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24371E+00    rms(broyden)= 0.24371E+00
  rms(prec ) = 0.28547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  8.5640  4.9713  4.9713  2.9187  2.0885  2.0885  1.1930  1.1930  1.2919  1.2919
  1.0212  1.0212  1.0064  1.0064  0.8644  0.8644  0.9042  0.9042  0.7939  0.7939
  0.7245  0.7205  0.7205  0.5899  0.5899  0.3714  0.0542  0.3280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.01053339
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270102.57499280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.12766825
  PAW double counting   =     28749.36376729   -28815.56712598
  entropy T*S    EENTRO =        -0.05254288
  eigenvalues    EBANDS =     -4418.18145925
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.92095358 eV

  energy without entropy =     -627.86841070  energy(sigma->0) =     -627.89468214


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




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


    POTLOK:  cpu time      0.6746: real time      0.6792
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     80.0676: real time     80.8027
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.6709: real time      3.6977
    MIXING:  cpu time      0.0372: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     84.4553: real time     85.2221

 eigenvalue-minimisations  :  7196
 total energy-change (2. order) : 0.3074413E-01  (-0.7086824E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3611014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.387406      1.658895     -4.203380 electrons x Angstroem
 Tr[quadrupol]     -5539.554052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.594306 eV
 added-field ion interaction         62.198921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23580E+00    rms(broyden)= 0.23580E+00
  rms(prec ) = 0.27841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6614
  9.9848  5.0604  5.0604  3.3392  2.0912  2.0912  1.3625  1.3625  1.1930  1.1930
  1.3698  1.3698  1.0226  1.0226  0.8612  0.8612  0.9550  0.9550  0.8920  0.8920
  0.7712  0.7712  0.7399  0.7167  0.7167  0.6524  0.3714  0.4465  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.22665989
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270100.31901114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.08298766
  PAW double counting   =     28750.68157026   -28816.88214384
  entropy T*S    EENTRO =        -0.05266532
  eigenvalues    EBANDS =     -4420.58080538
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.89020946 eV

  energy without entropy =     -627.83754414  energy(sigma->0) =     -627.86387680


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




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


    POTLOK:  cpu time      0.6716: real time      0.6763
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     79.0265: real time     79.8759
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      3.7247: real time      3.7590
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     83.4770: real time     84.3658

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) : 0.1522833E+00  (-0.4897087E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3126109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.397219      1.665714     -4.220659 electrons x Angstroem
 Tr[quadrupol]     -5546.365568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.599202 eV
 added-field ion interaction         62.454593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14194E+00    rms(broyden)= 0.14194E+00
  rms(prec ) = 0.14868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6084
  9.9879  5.0640  5.0640  3.3444  2.0917  2.0917  1.3658  1.3658  1.1930  1.1930
  1.3760  1.3760  1.0228  1.0228  0.8609  0.8609  0.9614  0.9614  0.8865  0.8865
  0.7694  0.7694  0.7196  0.7196  0.7351  0.6647  0.3714  0.4328  0.0410  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.47743608
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270136.86600602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.12203111
  PAW double counting   =     28754.05316481   -28820.25168208
  entropy T*S    EENTRO =        -0.17566326
  eigenvalues    EBANDS =     -4384.05040517
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.73792612 eV

  energy without entropy =     -627.56226286  energy(sigma->0) =     -627.65009449


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




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


    POTLOK:  cpu time      0.6731: real time      0.6776
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     75.9914: real time     76.7979
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.6960: real time      3.7287
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     80.4138: real time     81.2579

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.1948719E-02  (-0.9586933E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3075220 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.395108      1.664247     -4.216941 electrons x Angstroem
 Tr[quadrupol]     -5547.151780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.598147 eV
 added-field ion interaction         62.399588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13995E+00    rms(broyden)= 0.13995E+00
  rms(prec ) = 0.14579E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5872
 10.6968  4.9995  4.9995  3.2590  2.0713  2.0713  1.4755  1.4755  1.1930  1.1930
  1.3805  1.3805  1.0227  1.0227  0.9747  0.9747  0.8605  0.8605  0.8647  0.8647
  0.7704  0.7704  0.7378  0.7208  0.7208  0.6033  0.3714  0.4661  0.1743  0.1743
  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.42348580
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270142.07626678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.14031107
  PAW double counting   =     28754.49464383   -28820.69474919
  entropy T*S    EENTRO =        -0.18553297
  eigenvalues    EBANDS =     -4378.79106757
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.73597740 eV

  energy without entropy =     -627.55044443  energy(sigma->0) =     -627.64321091


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




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


    POTLOK:  cpu time      0.6805: real time      0.6853
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     80.1526: real time     80.8914
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      3.6914: real time      3.7184
    MIXING:  cpu time      0.0497: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time     84.5792: real time     85.3502

 eigenvalue-minimisations  :  7240
 total energy-change (2. order) :-0.2126962E-02  (-0.2819587E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3159988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.390886      1.661313     -4.209507 electrons x Angstroem
 Tr[quadrupol]     -5547.529835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.596040 eV
 added-field ion interaction         62.289580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14530E+00    rms(broyden)= 0.14530E+00
  rms(prec ) = 0.15321E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5983
 11.6798  4.8123  4.8123  3.6951  2.0768  2.0768  1.6216  1.6216  1.1931  1.1931
  1.3926  1.3926  1.0218  1.0218  0.9699  0.9699  0.8609  0.8609  0.8380  0.8380
  0.7354  0.7399  0.7399  0.7285  0.7285  0.5148  0.5148  0.5632  0.3714  0.0542
  0.1744  0.3308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.31558570
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270143.89464727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.12012805
  PAW double counting   =     28752.12924743   -28818.32765656
  entropy T*S    EENTRO =        -0.16923847
  eigenvalues    EBANDS =     -4376.86472164
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.73810436 eV

  energy without entropy =     -627.56886589  energy(sigma->0) =     -627.65348512


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




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


    POTLOK:  cpu time      0.6724: real time      0.6767
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     76.9478: real time     77.6762
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.6890: real time      3.7158
    MIXING:  cpu time      0.0505: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time     81.3651: real time     82.1251

 eigenvalue-minimisations  :  6808
 total energy-change (2. order) : 0.3242643E-02  (-0.3813120E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2958443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.387805      1.659172     -4.204083 electrons x Angstroem
 Tr[quadrupol]     -5551.301586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.594504 eV
 added-field ion interaction         62.209315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15543E+00    rms(broyden)= 0.15543E+00
  rms(prec ) = 0.16479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
 12.8462  4.6228  4.6228  4.2632  2.0045  2.0045  1.6832  1.6832  1.4037  1.4037
  1.1932  1.1932  0.7822  0.7822  1.0222  1.0222  0.9713  0.9713  0.8605  0.8605
  0.8244  0.8244  0.7388  0.7388  0.7377  0.7331  0.7331  0.6153  0.3714  0.1632
  0.1632  0.0542  0.3377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.23685546
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270163.12657626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.08420565
  PAW double counting   =     28751.20805552   -28817.40217471
  entropy T*S    EENTRO =        -0.19784313
  eigenvalues    EBANDS =     -4357.49058265
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.73486172 eV

  energy without entropy =     -627.53701858  energy(sigma->0) =     -627.63594015


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




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


    POTLOK:  cpu time      0.6705: real time      0.6752
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     73.4149: real time     74.0997
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7054: real time      3.7321
    MIXING:  cpu time      0.0514: real time      0.0518
    --------------------------------------------
      LOOP:  cpu time     77.8495: real time     78.5661

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) :-0.1637227E-01  (-0.1754009E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2713200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.387606      1.659035     -4.203734 electrons x Angstroem
 Tr[quadrupol]     -5553.639532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.594406 eV
 added-field ion interaction         62.204145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20079E+00    rms(broyden)= 0.20079E+00
  rms(prec ) = 0.22670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5928
 13.3215  4.9315  4.3858  4.3858  1.9874  1.9874  1.6816  1.6816  1.4174  1.4174
  1.1932  1.1932  0.8452  0.8452  1.0226  1.0226  0.9734  0.9734  0.8602  0.8602
  0.8220  0.8220  0.7296  0.7296  0.7410  0.7329  0.7329  0.6451  0.3714  0.1496
  0.1496  0.0542  0.1527  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.23178479
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270175.57534035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.10149866
  PAW double counting   =     28749.18153215   -28815.37420898
  entropy T*S    EENTRO =        -0.22340333
  eigenvalues    EBANDS =     -4345.04629534
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.75123399 eV

  energy without entropy =     -627.52783067  energy(sigma->0) =     -627.63953233


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




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


    POTLOK:  cpu time      0.6699: real time      0.6744
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     80.8623: real time     81.6024
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      3.7521: real time      3.7790
    MIXING:  cpu time      0.0421: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time     85.3319: real time     86.1040

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) :-0.1400175E-01  (-0.9462157E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2613645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.392120      1.662171     -4.211680 electrons x Angstroem
 Tr[quadrupol]     -5553.917478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.596655 eV
 added-field ion interaction         62.321739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22799E+00    rms(broyden)= 0.22799E+00
  rms(prec ) = 0.26239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5504
 13.4334  4.7033  4.4823  4.4823  1.9850  1.9850  1.6570  1.6570  1.4309  1.4309
  1.1932  1.1932  0.8258  0.8258  1.0226  1.0226  0.9732  0.9732  0.8602  0.8602
  0.8224  0.8224  0.7299  0.7299  0.7428  0.7316  0.7316  0.6525  0.0819  0.3714
  0.1600  0.1600  0.0542  0.1326  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.34712923
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270175.82808089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.09792943
  PAW double counting   =     28748.35664343   -28814.54754817
  entropy T*S    EENTRO =        -0.23129264
  eigenvalues    EBANDS =     -4344.91321454
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.76523574 eV

  energy without entropy =     -627.53394311  energy(sigma->0) =     -627.64958942


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




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


    POTLOK:  cpu time      0.6704: real time      0.6756
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     72.7655: real time     73.4428
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      3.7068: real time      3.7335
    MIXING:  cpu time      0.0531: real time      0.0536
    --------------------------------------------
      LOOP:  cpu time     77.2023: real time     77.9121

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.3514907E-02  (-0.9500481E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2663338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.396943      1.665522     -4.220172 electrons x Angstroem
 Tr[quadrupol]     -5553.171469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.599063 eV
 added-field ion interaction         62.447387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21486E+00    rms(broyden)= 0.21486E+00
  rms(prec ) = 0.24506E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5611
 13.5119  5.9849  4.1470  4.1470  1.8476  1.8476  1.8146  1.8146  1.4212  1.4212
  1.1931  1.1931  0.9795  0.9795  1.0232  1.0232  0.9699  0.9699  0.8592  0.8592
  0.8167  0.8167  0.7354  0.7354  0.7573  0.7251  0.7251  0.6547  0.4423  0.4423
  0.3714  0.3927  0.2145  0.2145  0.0542  0.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.47036821
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270169.88354204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.07704698
  PAW double counting   =     28747.31934582   -28813.50851093
  entropy T*S    EENTRO =        -0.22693908
  eigenvalues    EBANDS =     -4350.96268819
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.76172083 eV

  energy without entropy =     -627.53478175  energy(sigma->0) =     -627.64825129


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




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


    POTLOK:  cpu time      0.6737: real time      0.6782
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     75.5098: real time     76.2435
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.7275: real time      3.7556
    MIXING:  cpu time      0.0544: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time     79.9703: real time     80.7370

 eigenvalue-minimisations  :  6592
 total energy-change (2. order) :-0.1627482E-01  (-0.7184676E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2567627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.408823      1.673777     -4.241089 electrons x Angstroem
 Tr[quadrupol]     -5552.690915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.605016 eV
 added-field ion interaction         62.756901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23161E+00    rms(broyden)= 0.23161E+00
  rms(prec ) = 0.26933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
 13.6914  7.3128  4.1061  4.1061  1.9855  1.9855  1.4152  1.4152  1.6639  1.6639
  1.1931  1.1931  1.3294  1.3294  1.0254  1.0254  0.7291  0.7291  0.9583  0.9583
  0.8617  0.8617  0.8205  0.8205  0.7555  0.7555  0.7458  0.7458  0.7349  0.6709
  0.3714  0.0542  0.0915  0.2300  0.2300  0.3445  0.3445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.77392894
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270162.76224515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.05044785
  PAW double counting   =     28743.62815404   -28809.81293483
  entropy T*S    EENTRO =        -0.23392987
  eigenvalues    EBANDS =     -4358.37461503
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.77799565 eV

  energy without entropy =     -627.54406578  energy(sigma->0) =     -627.66103072


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




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


    POTLOK:  cpu time      0.6757: real time      0.6799
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     77.5324: real time     78.2606
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.7508: real time      3.7778
    MIXING:  cpu time      0.0557: real time      0.0564
    --------------------------------------------
      LOOP:  cpu time     82.0196: real time     82.7798

 eigenvalue-minimisations  :  6880
 total energy-change (2. order) :-0.2254135E-01  (-0.1727919E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2475047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.426515      1.686070     -4.272237 electrons x Angstroem
 Tr[quadrupol]     -5551.578970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.613936 eV
 added-field ion interaction         63.217815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25121E+00    rms(broyden)= 0.25121E+00
  rms(prec ) = 0.29684E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5768
 13.9678  7.4468  4.1295  4.1295  2.1231  2.1231  1.7110  1.7110  1.2782  1.2782
  1.1930  1.1930  1.2472  1.2472  1.0253  1.0253  0.3005  0.9423  0.9423  0.8625
  0.8625  0.7218  0.7218  0.8136  0.8136  0.7585  0.7585  0.7566  0.7566  0.7260
  0.6567  0.3714  0.0542  0.0915  0.2294  0.2294  0.3591  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.22592332
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270149.23047205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.99071943
  PAW double counting   =     28738.58472134   -28804.76114373
  entropy T*S    EENTRO =        -0.23980780
  eigenvalues    EBANDS =     -4372.32367592
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.80053701 eV

  energy without entropy =     -627.56072921  energy(sigma->0) =     -627.68063311


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




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


    POTLOK:  cpu time      0.6732: real time      0.6779
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     74.0100: real time     74.6986
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7456: real time      3.7726
    MIXING:  cpu time      0.0577: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time     78.4926: real time     79.2135

 eigenvalue-minimisations  :  6472
 total energy-change (2. order) :-0.6583973E-02  (-0.8726896E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2424625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.421666      1.682701     -4.263700 electrons x Angstroem
 Tr[quadrupol]     -5552.873472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.611485 eV
 added-field ion interaction         63.091492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28154E+00    rms(broyden)= 0.28154E+00
  rms(prec ) = 0.33060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5393
 13.6750  7.5886  4.1202  4.1202  2.1218  2.1218  1.3387  1.3387  1.7140  1.7140
  1.1930  1.1930  1.2427  1.2427  1.0248  1.0248  0.9434  0.9434  0.8619  0.8619
  0.7118  0.7118  0.8118  0.8118  0.7553  0.7553  0.7553  0.7553  0.7254  0.6607
  0.2572  0.2572  0.3714  0.0542  0.0915  0.2285  0.2285  0.3527  0.3527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.10205149
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270158.28535820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.02151194
  PAW double counting   =     28737.92005455   -28804.09889376
  entropy T*S    EENTRO =        -0.23947258
  eigenvalues    EBANDS =     -4363.18021283
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.80712098 eV

  energy without entropy =     -627.56764840  energy(sigma->0) =     -627.68738469


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




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


    POTLOK:  cpu time      0.6746: real time      0.6789
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     70.4504: real time     71.0994
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      3.7404: real time      3.7675
    MIXING:  cpu time      0.0577: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time     74.9285: real time     75.6093

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.3468643E-02  (-0.8658440E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2482623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.434481      1.691606     -4.286263 electrons x Angstroem
 Tr[quadrupol]     -5550.885957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.617974 eV
 added-field ion interaction         63.425366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26562E+00    rms(broyden)= 0.26562E+00
  rms(prec ) = 0.30934E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5621
 11.4668  9.2894  4.1284  4.1284  1.9903  1.9903  2.0999  2.0999  1.7902  1.7902
  1.1931  1.1931  1.0214  1.0214  1.2016  1.2016  1.0235  1.0235  0.8632  0.8632
  0.9130  0.9130  0.8271  0.8271  0.7573  0.7573  0.7722  0.7722  0.7179  0.6650
  0.6650  0.6157  0.3714  0.3791  0.3791  0.2299  0.2299  0.0542  0.0915  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.42943658
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270140.87163297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.95369659
  PAW double counting   =     28734.98556144   -28801.15843744
  entropy T*S    EENTRO =        -0.23499434
  eigenvalues    EBANDS =     -4380.86741788
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.81058962 eV

  energy without entropy =     -627.57559528  energy(sigma->0) =     -627.69309245


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.6780: real time      0.6825
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     74.6439: real time     75.3825
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      3.7296: real time      3.7579
    MIXING:  cpu time      0.0583: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time     79.1171: real time     79.8892

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.3012149E-01  (-0.1045919E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2877220 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.463339      1.711658     -4.337073 electrons x Angstroem
 Tr[quadrupol]     -5546.382586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.632712 eV
 added-field ion interaction         64.177211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15418E+00    rms(broyden)= 0.15418E+00
  rms(prec ) = 0.16720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
 11.1344 11.1344  4.1675  4.1675  2.3721  2.3721  2.2453  2.2453  1.7592  1.7592
  1.1929  1.1929  1.0931  1.0931  1.1949  1.1949  1.0217  1.0217  0.8337  0.8337
  0.8688  0.8688  0.8850  0.8850  0.7963  0.7963  0.7450  0.7450  0.7338  0.7496
  0.7496  0.5643  0.5643  0.3714  0.3784  0.3784  0.2300  0.2300  0.0542  0.0915
  0.1739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.16654452
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270096.69600294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.77211578
  PAW double counting   =     28724.98131076   -28791.13820950
  entropy T*S    EENTRO =        -0.20192274
  eigenvalues    EBANDS =     -4425.61750243
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.78046814 eV

  energy without entropy =     -627.57854540  energy(sigma->0) =     -627.67950677


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.6787: real time      0.6834
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     72.9929: real time     73.6936
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      3.6960: real time      3.7231
    MIXING:  cpu time      0.0591: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time     77.4353: real time     78.1684

 eigenvalue-minimisations  :  6408
 total energy-change (2. order) : 0.1650611E-01  (-0.3976537E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3104091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.476935      1.721105     -4.361010 electrons x Angstroem
 Tr[quadrupol]     -5546.650209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.639715 eV
 added-field ion interaction         64.531423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95471E-01    rms(broyden)= 0.95471E-01
  rms(prec ) = 0.10300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6423
 12.0403 12.0403  4.2053  4.2053  2.2523  2.2523  2.3726  2.3726  1.8218  1.8218
  1.1929  1.1929  1.1536  1.1536  1.2219  1.2219  0.8719  0.8719  1.0222  1.0222
  0.9228  0.9228  0.8616  0.8616  0.8174  0.8174  0.7356  0.7356  0.7336  0.7469
  0.7469  0.6410  0.6410  0.5734  0.3714  0.3804  0.3804  0.2299  0.2299  0.0542
  0.0915  0.1729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.51375214
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270080.92291342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.69841343
  PAW double counting   =     28713.62198038   -28779.76679938
  entropy T*S    EENTRO =        -0.16832156
  eigenvalues    EBANDS =     -4441.69327203
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.76396203 eV

  energy without entropy =     -627.59564047  energy(sigma->0) =     -627.67980125


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.6800: real time      0.6847
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     76.3933: real time     77.1246
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      3.7000: real time      3.7273
    MIXING:  cpu time      0.0598: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     80.8409: real time     81.6048

 eigenvalue-minimisations  :  6808
 total energy-change (2. order) : 0.7101790E-02  (-0.1962478E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3219061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.474704      1.719555     -4.357082 electrons x Angstroem
 Tr[quadrupol]     -5548.439705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.638563 eV
 added-field ion interaction         64.473291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80348E-01    rms(broyden)= 0.80347E-01
  rms(prec ) = 0.97203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6172
 12.1396 12.1396  4.2092  4.2092  2.2074  2.2074  2.3819  2.3819  1.7884  1.7884
  1.1929  1.1929  1.1852  1.1852  1.2496  1.2496  0.8879  0.8879  1.0234  1.0234
  0.9301  0.9301  0.8622  0.8622  0.8235  0.8235  0.7349  0.7349  0.7362  0.7468
  0.7468  0.6327  0.6327  0.5738  0.0542  0.3714  0.0915  0.2299  0.2299  0.1731
  0.3793  0.3793  0.3281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.45677295
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270082.48480968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.64898888
  PAW double counting   =     28708.68068233   -28774.81569016
  entropy T*S    EENTRO =        -0.15009963
  eigenvalues    EBANDS =     -4440.04590334
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.75686024 eV

  energy without entropy =     -627.60676062  energy(sigma->0) =     -627.68181043


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.6789: real time      0.6849
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     74.1628: real time     74.8813
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.6741: real time      3.7072
    MIXING:  cpu time      0.0609: real time      0.0614
    --------------------------------------------
      LOOP:  cpu time     78.5833: real time     79.3416

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.6187988E-02  (-0.1745381E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3181528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.472990      1.718364     -4.354065 electrons x Angstroem
 Tr[quadrupol]     -5549.412819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.637679 eV
 added-field ion interaction         64.428649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76364E-01    rms(broyden)= 0.76363E-01
  rms(prec ) = 0.88679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5973
 12.2498 12.2498  4.2149  4.2149  2.3817  2.3817  2.2208  2.2208  1.7733  1.7733
  1.2103  1.2103  1.1929  1.1929  1.2529  1.2529  0.8837  0.8837  1.0235  1.0235
  0.9281  0.9281  0.8618  0.8618  0.8248  0.8248  0.7350  0.7350  0.7496  0.7496
  0.7335  0.6296  0.6296  0.5719  0.3989  0.3989  0.3714  0.0542  0.0915  0.1730
  0.2299  0.2299  0.3810  0.3810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.41301442
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270087.33499972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.65174972
  PAW double counting   =     28710.78341820   -28776.91893722
  entropy T*S    EENTRO =        -0.15845387
  eigenvalues    EBANDS =     -4435.13966218
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.75067225 eV

  energy without entropy =     -627.59221838  energy(sigma->0) =     -627.67144532


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.6822: real time      0.6870
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     74.6840: real time     75.4323
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      3.7090: real time      3.7365
    MIXING:  cpu time      0.0620: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time     79.1438: real time     79.9251

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) :-0.2963077E-03  (-0.3945248E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3136201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.482874      1.725231     -4.371465 electrons x Angstroem
 Tr[quadrupol]     -5549.637778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.642786 eV
 added-field ion interaction         64.686131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70441E-01    rms(broyden)= 0.70441E-01
  rms(prec ) = 0.78230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5745
 10.3731 10.3731  3.7176  3.7176  2.3575  2.3575  2.1420  2.1420  2.3548  1.1943
  1.1943  1.2771  1.2771  1.3686  1.3686  1.2340  1.2340  0.7911  0.7911  0.0544
  0.0917  0.1668  0.2288  0.2288  0.9700  0.9700  0.8348  0.8348  0.3704  0.3704
  0.8237  0.8237  0.6438  0.6438  0.3772  0.7493  0.7493  0.5154  0.5398  0.7273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       150.66539004
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270081.33106065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.62001771
  PAW double counting   =     28713.56047384   -28779.69645453
  entropy T*S    EENTRO =        -0.16892488
  eigenvalues    EBANDS =     -4441.35360849
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.75096856 eV

  energy without entropy =     -627.58204368  energy(sigma->0) =     -627.66650612


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.6733: real time      0.6778
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     74.7486: real time     75.4696
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      3.7557: real time      3.7840
    MIXING:  cpu time      0.0574: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time     79.2416: real time     79.9960

 eigenvalue-minimisations  :  6644
 total energy-change (2. order) :-0.2262794E-01  (-0.8863000E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2452266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.443047      1.697558     -4.301345 electrons x Angstroem
 Tr[quadrupol]     -5561.555424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.622331 eV
 added-field ion interaction         63.648540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26812E+00    rms(broyden)= 0.26812E+00
  rms(prec ) = 0.32766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5491
 10.4470 10.4470  3.7004  3.7004  2.4245  2.4245  2.3468  1.7338  1.7338  1.8064
  1.8064  1.0807  1.0807  0.1721  1.3823  1.3823  1.2862  1.2862  0.7591  0.7591
  0.0515  0.0913  0.1743  0.2205  0.2205  0.9464  0.9464  0.8292  0.8292  0.3891
  0.3891  0.8280  0.8280  0.6409  0.6409  0.3883  0.5553  0.5654  0.7311  0.7311
  0.7550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.64825474
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270141.70616918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.80277597
  PAW double counting   =     28733.02005076   -28799.15885001
  entropy T*S    EENTRO =        -0.27941407
  eigenvalues    EBANDS =     -4380.05344311
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.77359650 eV

  energy without entropy =     -627.49418243  energy(sigma->0) =     -627.63388947


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.6717: real time      0.6762
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     75.6566: real time     76.3828
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      3.7571: real time      3.7920
    MIXING:  cpu time      0.0580: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     80.1542: real time     80.9205

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) :-0.1940940E-01  (-0.1485428E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2381558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.438177      1.694174     -4.292771 electrons x Angstroem
 Tr[quadrupol]     -5562.980274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.619852 eV
 added-field ion interaction         63.521659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31682E+00    rms(broyden)= 0.31682E+00
  rms(prec ) = 0.38304E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5238
 10.5665 10.5665  3.6808  3.6808  2.6005  2.6005  2.3028  1.7379  1.7379  1.6875
  1.6875  1.0848  1.0848  1.3925  1.3925  1.2769  1.2769  0.1839  0.1839  0.7425
  0.7425  0.9446  0.9446  0.8299  0.8299  0.0553  0.0914  0.2223  0.2223  0.1725
  0.3863  0.3863  0.3843  0.6481  0.6481  0.8280  0.8280  0.5627  0.5721  0.7391
  0.7391  0.7549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.52385159
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270150.68929647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.82385769
  PAW double counting   =     28733.66800454   -28799.80825554
  entropy T*S    EENTRO =        -0.28543223
  eigenvalues    EBANDS =     -4370.97893389
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.79300591 eV

  energy without entropy =     -627.50757368  energy(sigma->0) =     -627.65028979


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.6711: real time      0.6756
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     73.8278: real time     74.5773
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      3.8218: real time      3.8510
    MIXING:  cpu time      0.0593: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time     78.3887: real time     79.1728

 eigenvalue-minimisations  :  6468
 total energy-change (2. order) : 0.9551363E-02  (-0.5127531E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2465681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.443290      1.697727     -4.301773 electrons x Angstroem
 Tr[quadrupol]     -5562.458204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.622454 eV
 added-field ion interaction         63.654875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31069E+00    rms(broyden)= 0.31069E+00
  rms(prec ) = 0.36929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
 10.8314 10.8314  3.7660  3.7660  2.7765  2.7765  2.4417  1.6410  1.6410  1.4710
  1.4710  1.1012  1.1012  1.3214  1.3214  0.8192  0.8192  1.3606  1.3606  0.4613
  0.4613  0.0575  0.0919  0.1260  0.2198  0.2198  0.1765  0.3750  0.3750  0.9632
  0.9632  0.8324  0.8324  0.3911  0.6696  0.6696  0.8409  0.8409  0.5744  0.5744
  0.7316  0.7316  0.7332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.65446512
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270142.45162905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.78492791
  PAW double counting   =     28732.28770709   -28798.42540082
  entropy T*S    EENTRO =        -0.28033527
  eigenvalues    EBANDS =     -4379.30638792
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.78345454 eV

  energy without entropy =     -627.50311927  energy(sigma->0) =     -627.64328690


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.6755: real time      0.6806
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     77.3214: real time     78.1003
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      3.7640: real time      3.7920
    MIXING:  cpu time      0.0598: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     81.8266: real time     82.6391

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) : 0.2954576E-01  (-0.1920487E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2646899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.445701      1.699402     -4.306017 electrons x Angstroem
 Tr[quadrupol]     -5561.922971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.623683 eV
 added-field ion interaction         63.717670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26574E+00    rms(broyden)= 0.26574E+00
  rms(prec ) = 0.30599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
 11.5710 11.5710  4.0527  4.0527  2.4776  2.4776  2.5416  1.8375  1.8375  1.5942
  1.5942  1.1048  1.1048  0.9026  0.9026  1.3859  1.3859  1.3410  1.3410  0.9562
  0.9562  0.8407  0.8407  0.5638  0.5638  0.0568  0.0916  0.2101  0.2101  0.1661
  0.2351  0.2351  0.4070  0.4070  0.6832  0.6832  0.8085  0.8085  0.7452  0.7452
  0.7334  0.3772  0.5653  0.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.71603205
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270132.11770942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.73350840
  PAW double counting   =     28731.51340187   -28797.64795442
  entropy T*S    EENTRO =        -0.26015163
  eigenvalues    EBANDS =     -4389.64423404
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.75390878 eV

  energy without entropy =     -627.49375715  energy(sigma->0) =     -627.62383296


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.6734: real time      0.6782
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     69.4212: real time     70.0870
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      3.7514: real time      3.7794
    MIXING:  cpu time      0.0621: real time      0.0626
    --------------------------------------------
      LOOP:  cpu time     73.9150: real time     74.6141

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) : 0.4162385E-02  (-0.1830167E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2771385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.451892      1.703704     -4.316918 electrons x Angstroem
 Tr[quadrupol]     -5564.365830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.626845 eV
 added-field ion interaction         63.878977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26139E+00    rms(broyden)= 0.26139E+00
  rms(prec ) = 0.29345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3654
  8.0713  8.0713  3.3161  3.3161  2.5079  2.5079  2.0132  2.0132  1.2150  1.2150
  1.3521  1.3521  1.4635  1.4175  1.4175  0.9217  0.9217  0.9507  0.9507  0.8000
  0.8000  0.7794  0.7794  0.7884  0.7884  0.5625  0.5625  0.6416  0.5729  0.4460
  0.4460  0.3757  0.2344  0.2344  0.0566  0.0916  0.1513  0.1513  0.1796  0.1796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.87417689
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270131.19653831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.66085007
  PAW double counting   =     28736.43965601   -28802.57281512
  entropy T*S    EENTRO =        -0.25632927
  eigenvalues    EBANDS =     -4390.65194506
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.74974639 eV

  energy without entropy =     -627.49341712  energy(sigma->0) =     -627.62158176


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.6747: real time      0.6792
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     69.5040: real time     70.1787
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      3.7483: real time      3.7765
    MIXING:  cpu time      0.0578: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time     73.9915: real time     74.6994

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) : 0.1246803E-01  (-0.8271268E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2706751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.439489      1.695085     -4.295080 electrons x Angstroem
 Tr[quadrupol]     -5565.588483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.620519 eV
 added-field ion interaction         63.555826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24668E+00    rms(broyden)= 0.24668E+00
  rms(prec ) = 0.28183E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3619
  8.2584  8.2584  3.2475  3.2475  2.5495  2.5495  2.0039  2.0039  1.5261  1.5261
  1.6038  1.4198  1.4198  0.9254  0.9254  1.1409  1.1409  0.9442  0.9442  0.7773
  0.7773  0.8079  0.8079  0.8080  0.7027  0.6887  0.4586  0.4586  0.4536  0.4536
  0.5032  0.5032  0.5528  0.0593  0.1785  0.1785  0.0924  0.1396  0.3554  0.1970
  0.2497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.55735221
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270143.91563944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.70917631
  PAW double counting   =     28735.78053571   -28801.91740885
  entropy T*S    EENTRO =        -0.25726476
  eigenvalues    EBANDS =     -4377.64722795
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.73727836 eV

  energy without entropy =     -627.48001360  energy(sigma->0) =     -627.60864598


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.6700: real time      0.6751
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     71.5252: real time     72.2338
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      3.7603: real time      3.7929
    MIXING:  cpu time      0.0580: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     76.0195: real time     76.7663

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.2430581E-01  (-0.6160212E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2853626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.436772      1.693197     -4.290297 electrons x Angstroem
 Tr[quadrupol]     -5567.622228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.619138 eV
 added-field ion interaction         63.485050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16634E+00    rms(broyden)= 0.16634E+00
  rms(prec ) = 0.18869E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3536
  8.4156  8.4156  3.4357  3.4357  2.4919  2.4919  2.0558  1.6427  1.6427  1.6843
  1.6843  1.3797  1.3797  1.0533  1.0533  0.8414  0.8414  0.9636  0.9636  0.8154
  0.8154  0.5479  0.5479  0.7798  0.7798  0.7785  0.7785  0.6305  0.6305  0.6600
  0.4882  0.4882  0.5478  0.3742  0.0585  0.0922  0.1752  0.1752  0.1394  0.2393
  0.2393  0.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.48795753
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270143.14256157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.65993609
  PAW double counting   =     28739.99491235   -28806.13191979
  entropy T*S    EENTRO =        -0.24228319
  eigenvalues    EBANDS =     -4378.29221237
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.71297255 eV

  energy without entropy =     -627.47068936  energy(sigma->0) =     -627.59183095


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.6723: real time      0.6771
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     72.8918: real time     73.5912
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      3.8203: real time      3.8505
    MIXING:  cpu time      0.0590: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time     77.4495: real time     78.1843

 eigenvalue-minimisations  :  6368
 total energy-change (2. order) :-0.8149292E-02  (-0.1644161E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2894201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.441098      1.696203     -4.297913 electrons x Angstroem
 Tr[quadrupol]     -5568.176036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.621338 eV
 added-field ion interaction         63.597754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18555E+00    rms(broyden)= 0.18555E+00
  rms(prec ) = 0.20581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3734
  8.5782  8.5782  3.6912  3.6912  2.7045  2.7045  1.8536  1.8536  2.1751  1.5053
  1.5053  1.1126  1.1126  0.8765  0.8765  1.3157  1.3157  0.9854  0.9854  0.9233
  0.9233  0.9948  0.7671  0.7671  0.7282  0.7282  0.5476  0.5476  0.6485  0.6485
  0.4322  0.4322  0.4589  0.4589  0.0592  0.0922  0.1691  0.1691  0.1465  0.2695
  0.2695  0.2658  0.1885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.59846119
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270139.23384002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.62684397
  PAW double counting   =     28739.67216140   -28805.80608445
  entropy T*S    EENTRO =        -0.23999916
  eigenvalues    EBANDS =     -4382.29186318
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.72112184 eV

  energy without entropy =     -627.48112268  energy(sigma->0) =     -627.60112226


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.6670: real time      0.6716
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     72.2908: real time     72.9904
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      3.7893: real time      3.8231
    MIXING:  cpu time      0.0610: real time      0.0615
    --------------------------------------------
      LOOP:  cpu time     76.8144: real time     77.5530

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.1426979E-01  (-0.8569938E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2992735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.434235      1.691434     -4.285829 electrons x Angstroem
 Tr[quadrupol]     -5571.485399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.617849 eV
 added-field ion interaction         63.418946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13710E+00    rms(broyden)= 0.13710E+00
  rms(prec ) = 0.14888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4084
 10.1387  7.7579  3.9511  3.9511  2.6681  2.6681  2.4879  2.0557  2.0557  1.4536
  1.4536  1.4809  1.4809  1.1462  1.1462  0.9340  0.9340  0.9562  0.9562  0.9397
  0.9397  0.8622  0.8044  0.8044  0.7492  0.7492  0.5429  0.5429  0.6865  0.6865
  0.5597  0.4514  0.4514  0.4346  0.4346  0.0592  0.1689  0.1689  0.0923  0.1429
  0.1911  0.3062  0.2619  0.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       149.42314225
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270146.71831968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.59536851
  PAW double counting   =     28742.00256829   -28808.13869892
  entropy T*S    EENTRO =        -0.22323521
  eigenvalues    EBANDS =     -4374.60087569
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.70685205 eV

  energy without entropy =     -627.48361684  energy(sigma->0) =     -627.59523444


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.6611: real time      0.6676
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     75.0634: real time     75.8690
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      3.7258: real time      3.7591
    MIXING:  cpu time      0.0620: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time     79.5235: real time     80.3697

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.2395015E-01  (-0.1508763E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2995814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.412404      1.676265     -4.247392 electrons x Angstroem
 Tr[quadrupol]     -5579.518785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.606816 eV
 added-field ion interaction         62.850181 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12531E+00    rms(broyden)= 0.12531E+00
  rms(prec ) = 0.13457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2111
  5.8408  4.5580  4.5580  2.6048  2.6048  2.0236  2.0236  1.7543  1.7543  1.6335
  1.4714  1.4714  1.0715  1.0715  0.8450  0.8450  0.9288  0.9288  0.9311  0.9311
  0.7373  0.7373  0.8300  0.7834  0.6556  0.6556  0.4096  0.4096  0.0375  0.4636
  0.4636  0.4555  0.4555  0.0949  0.2416  0.2416  0.1440  0.2175  0.2175  0.3419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.86540973
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270183.50597929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.64464817
  PAW double counting   =     28748.33957825   -28814.48495501
  entropy T*S    EENTRO =        -0.21732934
  eigenvalues    EBANDS =     -4337.27747280
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.68290190 eV

  energy without entropy =     -627.46557255  energy(sigma->0) =     -627.57423723


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.6647: real time      0.6691
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     72.8245: real time     73.5994
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7141: real time      3.7419
    MIXING:  cpu time      0.0586: real time      0.0591
    --------------------------------------------
      LOOP:  cpu time     77.2686: real time     78.0762

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.1540764E-01  (-0.2243064E-01)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2291895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.325674      1.616001     -4.094692 electrons x Angstroem
 Tr[quadrupol]     -5591.162724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.563969 eV
 added-field ion interaction         60.590626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20679E+00    rms(broyden)= 0.20679E+00
  rms(prec ) = 0.26931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1973
  6.3021  4.4616  4.4616  2.7281  1.8236  1.8236  2.4125  1.7184  1.7184  1.6184
  1.6184  1.3586  1.3586  0.9575  0.9575  1.3312  0.9007  0.9007  0.9346  0.9346
  0.8416  0.7698  0.6638  0.6638  0.6785  0.6785  0.4297  0.4297  0.5367  0.5367
  0.2476  0.2476  0.0710  0.0833  0.0833  0.1207  0.4408  0.4408  0.3401  0.2190
  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.64870208
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270295.58527298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.05308898
  PAW double counting   =     28755.56934758   -28821.75372064
  entropy T*S    EENTRO =        -0.26074353
  eigenvalues    EBANDS =     -4223.32290942
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.69830954 eV

  energy without entropy =     -627.43756601  energy(sigma->0) =     -627.56793777


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.6623: real time      0.6675
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     70.1013: real time     70.7646
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7249: real time      3.7533
    MIXING:  cpu time      0.0581: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time     74.5532: real time     75.2506

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.4965337E-02  (-0.2458410E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2331293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.340227      1.626113     -4.120315 electrons x Angstroem
 Tr[quadrupol]     -5589.237231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.571049 eV
 added-field ion interaction         60.969766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20472E+00    rms(broyden)= 0.20472E+00
  rms(prec ) = 0.26354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1992
  6.7620  4.5150  4.5150  2.7342  1.7935  1.7935  2.1881  1.8837  1.6260  1.6260
  1.5317  1.5317  1.4110  1.4110  0.9993  0.9993  1.1514  0.8757  0.8757  0.9149
  0.9149  0.6787  0.6787  0.7272  0.7272  0.5118  0.5118  0.5724  0.5724  0.3995
  0.3995  0.2709  0.2709  0.4403  0.0530  0.2501  0.2501  0.0956  0.1523  0.2240
  0.2240  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.02076167
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270278.90768036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.01317096
  PAW double counting   =     28755.30251943   -28821.48416601
  entropy T*S    EENTRO =        -0.25661827
  eigenvalues    EBANDS =     -4240.33453002
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.69334420 eV

  energy without entropy =     -627.43672593  energy(sigma->0) =     -627.56503506


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.6640: real time      0.6689
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     77.2050: real time     77.9284
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      3.7376: real time      3.7659
    MIXING:  cpu time      0.0593: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time     81.6733: real time     82.4306

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) : 0.4277303E-02  (-0.5614182E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2365189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.340447      1.626266     -4.120702 electrons x Angstroem
 Tr[quadrupol]     -5590.087305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.571156 eV
 added-field ion interaction         60.975496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20349E+00    rms(broyden)= 0.20349E+00
  rms(prec ) = 0.25826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2088
  6.9183  4.5258  4.5258  2.9090  1.8657  1.8657  2.1998  1.8826  1.8826  1.5922
  1.5922  1.4783  1.4783  1.4118  1.0274  1.0274  1.1737  0.8661  0.8661  0.9502
  0.8845  0.7580  0.6893  0.6893  0.4323  0.4323  0.6423  0.6423  0.4551  0.4551
  0.5615  0.5615  0.0374  0.4325  0.4325  0.0946  0.2542  0.2542  0.1501  0.1822
  0.3671  0.2392  0.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.02638474
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270279.53317446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.99922735
  PAW double counting   =     28754.90366593   -28821.08045453
  entropy T*S    EENTRO =        -0.25171295
  eigenvalues    EBANDS =     -4239.70620137
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.68906690 eV

  energy without entropy =     -627.43735395  energy(sigma->0) =     -627.56321042


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.6623: real time      0.6668
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     75.1120: real time     75.8221
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      3.7207: real time      3.7488
    MIXING:  cpu time      0.0615: real time      0.0621
    --------------------------------------------
      LOOP:  cpu time     79.5643: real time     80.3075

 eigenvalue-minimisations  :  6652
 total energy-change (2. order) : 0.1596732E-01  (-0.5291618E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2424723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.337669      1.624335     -4.115811 electrons x Angstroem
 Tr[quadrupol]     -5591.446288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.569801 eV
 added-field ion interaction         60.903124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17508E+00    rms(broyden)= 0.17508E+00
  rms(prec ) = 0.22487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2234
  7.7075  4.5203  4.5203  3.0050  1.7616  1.7616  2.2858  2.1116  2.1116  1.6530
  1.6530  1.3660  0.9902  0.9902  1.2362  1.2362  1.0043  1.0043  1.0112  0.9872
  0.8288  0.8288  0.8887  0.7701  0.6646  0.6646  0.6793  0.3931  0.3931  0.4850
  0.4850  0.5700  0.5700  0.0479  0.4562  0.3724  0.3724  0.2549  0.2549  0.0937
  0.1660  0.1660  0.2992  0.2075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.95536800
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270281.29279709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1138.00548654
  PAW double counting   =     28757.45951577   -28823.63665145
  entropy T*S    EENTRO =        -0.24683492
  eigenvalues    EBANDS =     -4237.87038482
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.67309957 eV

  energy without entropy =     -627.42626465  energy(sigma->0) =     -627.54968211


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.6625: real time      0.6671
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     73.5842: real time     74.3062
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      3.7407: real time      3.7684
    MIXING:  cpu time      0.0626: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time     78.0567: real time     78.8119

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.1631398E-01  (-0.7276271E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2510166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.343251      1.628214     -4.125639 electrons x Angstroem
 Tr[quadrupol]     -5592.700244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.572526 eV
 added-field ion interaction         61.048554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14288E+00    rms(broyden)= 0.14288E+00
  rms(prec ) = 0.18547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1859
  7.1073  3.8724  3.8724  2.4740  2.2547  2.2547  1.7032  1.7032  1.7059  1.7059
  1.4948  0.9476  0.9476  1.0324  1.0324  1.1641  1.0923  1.0923  0.9008  0.9008
  0.9171  0.6346  0.6346  0.6874  0.6874  0.4255  0.4255  0.5686  0.5686  0.1642
  0.1642  0.4456  0.4456  0.2133  0.2133  0.0521  0.0963  0.1127  0.4041  0.3174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.09807305
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270277.24770205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.98657534
  PAW double counting   =     28758.57957998   -28824.75469220
  entropy T*S    EENTRO =        -0.24139899
  eigenvalues    EBANDS =     -4242.03041912
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.65678559 eV

  energy without entropy =     -627.41538660  energy(sigma->0) =     -627.53608609


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.6611: real time      0.6657
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     69.9456: real time     70.5896
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7505: real time      3.7788
    MIXING:  cpu time      0.0569: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time     74.4201: real time     75.0976

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.2813808E-01  (-0.2726207E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2721695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.350164      1.633017     -4.137810 electrons x Angstroem
 Tr[quadrupol]     -5597.587550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.575909 eV
 added-field ion interaction         61.228648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86071E-01    rms(broyden)= 0.86071E-01
  rms(prec ) = 0.10978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2248
  8.1456  3.7782  3.7782  2.4462  2.4462  1.8728  1.8728  1.9699  1.9699  1.6745
  1.6745  1.1937  1.1937  1.2878  1.2878  0.9065  0.9065  1.1854  0.6521  0.6521
  0.9124  0.8558  0.8558  0.7476  0.7476  0.4655  0.4655  0.6146  0.6146  0.4987
  0.4987  0.2551  0.2551  0.3070  0.3070  0.3239  0.0422  0.0975  0.1277  0.1277
  0.2034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27478437
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270276.61704840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90139857
  PAW double counting   =     28757.69471565   -28823.86528040
  entropy T*S    EENTRO =        -0.22425724
  eigenvalues    EBANDS =     -4242.74615845
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.62864750 eV

  energy without entropy =     -627.40439026  energy(sigma->0) =     -627.51651888


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.6596: real time      0.6645
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     72.4904: real time     73.1583
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      3.7276: real time      3.7553
    MIXING:  cpu time      0.0580: real time      0.0584
    --------------------------------------------
      LOOP:  cpu time     76.9428: real time     77.6438

 eigenvalue-minimisations  :  6300
 total energy-change (2. order) : 0.1196947E-01  (-0.1629036E-02)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2927164 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.364037      1.642658     -4.162237 electrons x Angstroem
 Tr[quadrupol]     -5600.311910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.582728 eV
 added-field ion interaction         61.590102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40670E-01    rms(broyden)= 0.40670E-01
  rms(prec ) = 0.46423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2578
  9.4286  3.8159  3.8159  2.7397  1.7635  1.7635  2.1633  2.1633  1.7435  1.7435
  1.5123  1.5123  1.2500  1.2500  1.3450  1.3450  1.0066  1.0066  0.9843  0.9843
  0.8285  0.8285  0.8404  0.7529  0.7529  0.4993  0.4993  0.5829  0.5829  0.3908
  0.3908  0.4051  0.4051  0.4781  0.3112  0.0410  0.1455  0.1455  0.0962  0.1850
  0.1850  0.1448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.62941856
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270269.01667804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.84046640
  PAW double counting   =     28758.99980209   -28825.16993707
  entropy T*S    EENTRO =        -0.20028262
  eigenvalues    EBANDS =     -4250.65266577
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61667804 eV

  energy without entropy =     -627.41639542  energy(sigma->0) =     -627.51653673


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.6574: real time      0.6616
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time     69.2667: real time     69.9861
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7278: real time      3.7621
    MIXING:  cpu time      0.0602: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time     73.7178: real time     74.4763

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) : 0.3514980E-02  (-0.7038458E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.3028810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.365833      1.643905     -4.165398 electrons x Angstroem
 Tr[quadrupol]     -5606.829119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.583614 eV
 added-field ion interaction         61.636876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34258E-01    rms(broyden)= 0.34258E-01
  rms(prec ) = 0.37630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
 11.4352  3.9010  3.9010  2.6129  2.6129  1.8482  1.8482  2.0119  2.0119  1.7629
  1.7629  1.6336  1.6336  1.2837  1.2837  0.9919  0.9919  1.2198  0.9905  0.8721
  0.8721  0.8559  0.8559  0.8315  0.6881  0.6881  0.4710  0.4710  0.5941  0.5941
  0.4426  0.4426  0.3359  0.3359  0.0405  0.2554  0.2554  0.0965  0.1517  0.1517
  0.1266  0.3032  0.4782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.67530679
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270286.68412058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.83821655
  PAW double counting   =     28760.93208926   -28827.10795856
  entropy T*S    EENTRO =        -0.18027598
  eigenvalues    EBANDS =     -4233.03961894
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61316306 eV

  energy without entropy =     -627.43288707  energy(sigma->0) =     -627.52302506


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.6489: real time      0.6557
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     75.3051: real time     76.0662
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      3.7436: real time      3.7716
    MIXING:  cpu time      0.0596: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time     79.7667: real time     80.5632

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.1545224E-02  (-0.6483196E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2948689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.370575      1.647200     -4.173747 electrons x Angstroem
 Tr[quadrupol]     -5613.359744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.585956 eV
 added-field ion interaction         61.760430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32961E-01    rms(broyden)= 0.32961E-01
  rms(prec ) = 0.35660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3475
 12.0438  3.9112  3.9112  2.8215  2.8215  1.8172  1.8172  2.2001  2.2001  1.7675
  1.7675  1.8389  1.4923  1.0773  1.0773  1.2131  1.2131  1.1470  1.1470  0.7840
  0.7840  0.8437  0.8437  0.8157  0.8157  0.8300  0.4754  0.4754  0.6535  0.5989
  0.5989  0.4812  0.4812  0.3358  0.3358  0.0404  0.2489  0.2489  0.0966  0.1530
  0.1530  0.1232  0.3102  0.4776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.79651919
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270309.94209064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.85741183
  PAW double counting   =     28762.82124160   -28829.00259831
  entropy T*S    EENTRO =        -0.19000755
  eigenvalues    EBANDS =     -4209.90529236
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61161783 eV

  energy without entropy =     -627.42161028  energy(sigma->0) =     -627.51661406


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.6544: real time      0.6586
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     70.5534: real time     71.2053
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      3.7098: real time      3.7369
    MIXING:  cpu time      0.0611: real time      0.0617
    --------------------------------------------
      LOOP:  cpu time     74.9864: real time     75.6703

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.9145660E-03  (-0.5521330E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2944526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.378271      1.652548     -4.187298 electrons x Angstroem
 Tr[quadrupol]     -5616.808756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.589767 eV
 added-field ion interaction         61.960939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24731E-01    rms(broyden)= 0.24731E-01
  rms(prec ) = 0.26828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2283
  7.5351  4.5327  4.1212  2.0604  2.0604  2.0555  2.0555  2.0051  2.0051  1.8470
  1.8470  0.9818  0.9818  1.0936  1.0936  1.1157  0.9353  0.9353  0.9008  0.8716
  0.8716  0.6911  0.6911  0.7389  0.4681  0.4681  0.5953  0.5953  0.0331  0.2919
  0.2919  0.0923  0.1490  0.1490  0.1362  0.4510  0.4510  0.2580  0.3001  0.3760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.99321679
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270318.49277529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.87109423
  PAW double counting   =     28759.90964360   -28826.08867787
  entropy T*S    EENTRO =        -0.19082028
  eigenvalues    EBANDS =     -4201.56558285
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61070326 eV

  energy without entropy =     -627.41988299  energy(sigma->0) =     -627.51529313


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.6561: real time      0.6607
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     70.1700: real time     70.8083
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      3.7429: real time      3.7695
    MIXING:  cpu time      0.0493: real time      0.0497
    --------------------------------------------
      LOOP:  cpu time     74.6246: real time     75.2946

 eigenvalue-minimisations  :  6016
 total energy-change (2. order) :-0.1389607E-02  (-0.3498424E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2928247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.396986      1.665552     -4.220248 electrons x Angstroem
 Tr[quadrupol]     -5619.321825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.599085 eV
 added-field ion interaction         62.448516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21112E-01    rms(broyden)= 0.21112E-01
  rms(prec ) = 0.23952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2573
  7.6327  5.2601  4.1175  2.0660  2.0660  2.0096  2.0096  2.1380  2.1380  1.7062
  1.7062  1.5383  1.5383  0.9780  0.9780  1.0252  1.0252  0.9678  0.9678  0.9284
  0.7029  0.7029  0.4889  0.4889  0.8115  0.7653  0.6778  0.6778  0.0268  0.0927
  0.1192  0.1192  0.2760  0.2760  0.4504  0.4504  0.4829  0.2197  0.2787  0.3213
  0.3213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.47147601
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270318.18109027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.88154884
  PAW double counting   =     28755.50831425   -28821.67957650
  entropy T*S    EENTRO =        -0.19295983
  eigenvalues    EBANDS =     -4202.37300377
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61209287 eV

  energy without entropy =     -627.41913304  energy(sigma->0) =     -627.51561296


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.6487: real time      0.6534
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     74.6362: real time     75.3270
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      3.7167: real time      3.7440
    MIXING:  cpu time      0.0595: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time     79.0698: real time     79.7932

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) :-0.6566862E-02  (-0.3293037E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2751332 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.401524      1.668705     -4.228238 electrons x Angstroem
 Tr[quadrupol]     -5624.382739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.601356 eV
 added-field ion interaction         62.566740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72586E-01    rms(broyden)= 0.72586E-01
  rms(prec ) = 0.90884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2653
  7.9777  5.4882  4.1829  2.1241  2.1241  1.9737  1.9737  2.1549  2.1549  1.8454
  1.8454  1.6782  0.9493  0.9493  1.3285  0.9772  0.9772  1.0364  1.0364  0.9244
  0.7041  0.7041  0.7276  0.7276  0.7596  0.7478  0.0217  0.4835  0.4835  0.0898
  0.1178  0.1326  0.1939  0.1939  0.4248  0.4248  0.5041  0.5041  0.4476  0.3207
  0.3641  0.3641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.58742951
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270334.59990922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90636232
  PAW double counting   =     28753.75746010   -28819.92441891
  entropy T*S    EENTRO =        -0.21595230
  eigenvalues    EBANDS =     -4186.08282964
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61865973 eV

  energy without entropy =     -627.40270743  energy(sigma->0) =     -627.51068358


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.6498: real time      0.6545
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     72.1188: real time     72.8099
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7284: real time      3.7563
    MIXING:  cpu time      0.0603: real time      0.0609
    --------------------------------------------
      LOOP:  cpu time     76.5640: real time     77.2883

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) : 0.2379968E-03  (-0.8524353E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2751134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.406377      1.672078     -4.236782 electrons x Angstroem
 Tr[quadrupol]     -5625.537668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.603788 eV
 added-field ion interaction         62.693179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71793E-01    rms(broyden)= 0.71793E-01
  rms(prec ) = 0.90643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3122
  9.2917  5.7190  4.1910  2.2005  2.2005  1.9986  1.9986  2.2004  2.2004  1.8602
  1.8602  1.7514  0.9676  0.9676  1.3032  1.1263  1.1263  1.0696  1.0696  0.9181
  0.8175  0.8175  0.4697  0.4697  0.6743  0.6743  0.8222  0.7667  0.6835  0.6835
  0.0256  0.0904  0.1179  0.1179  0.2151  0.2151  0.3148  0.3148  0.4716  0.4716
  0.3131  0.4687  0.3872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.71143560
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270334.53484398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.89872749
  PAW double counting   =     28752.17429932   -28818.33974895
  entropy T*S    EENTRO =        -0.21694494
  eigenvalues    EBANDS =     -4186.26454467
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61842174 eV

  energy without entropy =     -627.40147680  energy(sigma->0) =     -627.50994927


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.6512: real time      0.6561
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     72.2594: real time     72.9232
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.7462: real time      3.7739
    MIXING:  cpu time      0.0611: real time      0.0616
    --------------------------------------------
      LOOP:  cpu time     76.7274: real time     77.4243

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.4580614E-02  (-0.1213293E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2809901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.410029      1.674615     -4.243212 electrons x Angstroem
 Tr[quadrupol]     -5627.818209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.605623 eV
 added-field ion interaction         62.788324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53749E-01    rms(broyden)= 0.53749E-01
  rms(prec ) = 0.67170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3852
 11.5426  6.3302  4.1971  2.0831  2.0831  2.3292  2.3292  1.9859  1.9859  2.1423
  1.9305  1.9305  0.9883  0.9883  1.2397  1.2397  1.0597  1.0597  1.0325  1.0325
  0.9389  0.8862  0.8862  0.6711  0.6711  0.7847  0.7847  0.4725  0.4725  0.6514
  0.6514  0.0329  0.0927  0.1190  0.1190  0.3249  0.3249  0.2335  0.2335  0.4834
  0.4834  0.2973  0.3546  0.4673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.80474642
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270335.57686810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.88939365
  PAW double counting   =     28750.70176529   -28816.86601878
  entropy T*S    EENTRO =        -0.20984119
  eigenvalues    EBANDS =     -4185.31021682
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.61384112 eV

  energy without entropy =     -627.40399994  energy(sigma->0) =     -627.50892053


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.6539: real time      0.6584
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     71.9847: real time     72.6451
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7245: real time      3.7518
    MIXING:  cpu time      0.0602: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time     76.4294: real time     77.1221

 eigenvalue-minimisations  :  6268
 total energy-change (2. order) : 0.5256857E-02  (-0.4338338E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2906454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.415465      1.678392     -4.252783 electrons x Angstroem
 Tr[quadrupol]     -5633.503704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.608358 eV
 added-field ion interaction         62.929944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20278E-01    rms(broyden)= 0.20278E-01
  rms(prec ) = 0.24953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
 12.4255  5.9395  2.8326  2.5229  2.5229  1.9308  1.9308  1.9130  1.9130  1.6141
  1.6141  1.2960  1.2960  1.0666  1.0666  0.9339  0.9339  0.9968  0.9968  0.8019
  0.8019  0.7376  0.7179  0.7179  0.4934  0.4934  0.6065  0.6065  0.1691  0.1691
  0.0862  0.0862  0.0843  0.3169  0.3169  0.2674  0.2674  0.4648  0.4648  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.94363096
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270342.99171847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.88336584
  PAW double counting   =     28747.78541249   -28813.94840431
  entropy T*S    EENTRO =        -0.19713437
  eigenvalues    EBANDS =     -4178.03693482
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.60858427 eV

  energy without entropy =     -627.41144990  energy(sigma->0) =     -627.51001708


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.6512: real time      0.6555
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     73.2300: real time     73.9045
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7459: real time      3.7728
    MIXING:  cpu time      0.0581: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time     77.6915: real time     78.3978

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.6933979E-03  (-0.6523009E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2945414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.415116      1.678150     -4.252169 electrons x Angstroem
 Tr[quadrupol]     -5636.389244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.608182 eV
 added-field ion interaction         62.920857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15757E-01    rms(broyden)= 0.15756E-01
  rms(prec ) = 0.17056E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3993
 12.3689  6.6316  2.8283  2.7108  2.7108  2.0444  2.0444  1.9065  1.9065  1.7103
  1.7103  1.4304  1.4304  1.0615  1.0615  1.1074  1.1074  0.9078  0.9078  0.4917
  0.4917  0.1910  0.1910  0.0778  0.0778  0.0847  0.6837  0.6837  0.2669  0.2669
  0.3158  0.3158  0.7822  0.7822  0.7717  0.7490  0.4641  0.4641  0.5587  0.5587
  0.5151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.93471950
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270347.80754057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.87657200
  PAW double counting   =     28746.81807702   -28812.98010543
  entropy T*S    EENTRO =        -0.19107542
  eigenvalues    EBANDS =     -4173.21173638
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.60789087 eV

  energy without entropy =     -627.41681545  energy(sigma->0) =     -627.51235316


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.6507: real time      0.6551
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     68.5503: real time     69.2056
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      3.7142: real time      3.7411
    MIXING:  cpu time      0.0568: real time      0.0576
    --------------------------------------------
      LOOP:  cpu time     72.9822: real time     73.6696

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) : 0.1823454E-02  (-0.7409142E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2943905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.404438      1.670730     -4.233367 electrons x Angstroem
 Tr[quadrupol]     -5640.696890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.602816 eV
 added-field ion interaction         62.642647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13218E-01    rms(broyden)= 0.13218E-01
  rms(prec ) = 0.14312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4238
 12.3442  7.6181  3.1327  2.8075  1.9046  1.9046  2.0951  2.0951  2.0125  1.8041
  1.8041  1.6745  1.3489  1.3489  1.1030  1.1030  0.9924  0.9924  0.9475  0.9475
  0.4900  0.4900  0.1486  0.1486  0.0643  0.0838  0.0838  0.7975  0.7975  0.6425
  0.6425  0.3379  0.3379  0.2950  0.2950  0.7968  0.6737  0.6737  0.4604  0.4604
  0.5160  0.5821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.66187663
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270358.38324632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.89433151
  PAW double counting   =     28748.56906809   -28814.73183273
  entropy T*S    EENTRO =        -0.19047432
  eigenvalues    EBANDS =     -4162.37898869
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.60606741 eV

  energy without entropy =     -627.41559309  energy(sigma->0) =     -627.51083025


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.6528: real time      0.6574
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     69.3299: real time     69.9671
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      3.7395: real time      3.7674
    MIXING:  cpu time      0.0591: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time     73.7881: real time     74.4585

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.1794146E-02  (-0.2048918E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2917548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.388998      1.660001     -4.206183 electrons x Angstroem
 Tr[quadrupol]     -5644.824632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.595099 eV
 added-field ion interaction         62.240396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16335E-01    rms(broyden)= 0.16335E-01
  rms(prec ) = 0.18761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4601
 12.3481  8.7990  3.0660  2.9500  1.9077  1.9077  2.3194  2.1009  2.1009  2.0205
  1.7518  1.7518  1.2269  1.2269  1.0592  1.0592  1.1983  1.1173  1.1173  0.9537
  0.9537  0.0619  0.0848  0.0848  0.1494  0.1494  0.4930  0.4930  0.2786  0.2786
  0.3590  0.3590  0.6027  0.6027  0.7722  0.7722  0.4046  0.5000  0.5000  0.8030
  0.8030  0.7172  0.5788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       148.26734255
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270370.70854775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92328980
  PAW double counting   =     28750.59647377   -28816.76172324
  entropy T*S    EENTRO =        -0.19319365
  eigenvalues    EBANDS =     -4149.68111315
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.60427327 eV

  energy without entropy =     -627.41107962  energy(sigma->0) =     -627.50767644


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.6489: real time      0.6533
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     69.6403: real time     70.2761
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.7105: real time      3.7381
    MIXING:  cpu time      0.0598: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time     74.0649: real time     74.7336

 eigenvalue-minimisations  :  6012
 total energy-change (2. order) : 0.2291087E-02  (-0.1284444E-03)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2927096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.375429      1.650573     -4.182293 electrons x Angstroem
 Tr[quadrupol]     -5648.386448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.588358 eV
 added-field ion interaction         61.886883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18012E-01    rms(broyden)= 0.18012E-01
  rms(prec ) = 0.19953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4997
 12.6507  9.4089  3.4284  3.4284  2.7355  1.9047  1.9047  2.0823  2.0823  2.0946
  1.7108  1.7108  1.1771  1.1771  1.2415  1.2415  1.2095  1.2095  1.0330  0.9128
  0.9128  0.0654  0.0790  0.0790  0.1442  0.1442  0.4908  0.4908  0.5681  0.5681
  0.3300  0.3300  0.2852  0.2852  0.8121  0.8121  0.8404  0.8098  0.8098  0.5571
  0.5571  0.4325  0.6708  0.5665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.92057056
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270375.77385060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92470145
  PAW double counting   =     28751.15280339   -28817.31821153
  entropy T*S    EENTRO =        -0.19263982
  eigenvalues    EBANDS =     -4144.26855402
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.60198218 eV

  energy without entropy =     -627.40934236  energy(sigma->0) =     -627.50566227


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.6505: real time      0.6548
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     74.2758: real time     74.9544
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      3.7256: real time      3.7531
    MIXING:  cpu time      0.0600: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     78.7178: real time     79.4286

 eigenvalue-minimisations  :  6472
 total energy-change (2. order) : 0.2097728E-02  (-0.6648863E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2960769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.365340      1.643563     -4.164530 electrons x Angstroem
 Tr[quadrupol]     -5650.069923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.583371 eV
 added-field ion interaction         61.624035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10487E-01    rms(broyden)= 0.10487E-01
  rms(prec ) = 0.11160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5115
 11.9647  8.9818  2.8481  2.8481  2.4873  2.0906  2.0906  2.1219  1.8946  1.8946
  1.6519  1.4348  1.4348  1.1592  1.1592  1.2587  1.2587  0.0281  0.0924  0.0924
  0.0885  0.2129  0.2129  0.7329  0.7329  0.3072  0.3072  0.5399  0.5399  0.4034
  0.4034  0.9439  0.9439  0.7808  0.7808  0.8979  0.6745  0.6745  0.7704  0.7194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.66270944
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270376.35357294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91928220
  PAW double counting   =     28751.08213211   -28817.24802671
  entropy T*S    EENTRO =        -0.18794270
  eigenvalues    EBANDS =     -4143.42766425
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59988445 eV

  energy without entropy =     -627.41194175  energy(sigma->0) =     -627.50591310


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.6476: real time      0.6517
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     70.4196: real time     71.0866
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      3.7129: real time      3.7406
    MIXING:  cpu time      0.0578: real time      0.0583
    --------------------------------------------
      LOOP:  cpu time     74.8445: real time     75.5438

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.1597386E-02  (-0.4032800E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2980940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.353593      1.635400     -4.143847 electrons x Angstroem
 Tr[quadrupol]     -5651.320649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.577590 eV
 added-field ion interaction         61.317983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90824E-02    rms(broyden)= 0.90824E-02
  rms(prec ) = 0.10812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5290
 12.1134  9.5549  2.9380  2.9380  2.7045  2.0645  2.0645  2.0483  2.0483  1.8734
  1.8734  1.5012  1.5012  1.2514  1.2514  1.1018  1.1018  0.9921  0.9602  0.9602
  0.8435  0.8435  0.0252  0.0878  0.0878  0.0858  0.8220  0.8220  0.2136  0.2136
  0.5549  0.5549  0.2997  0.2997  0.3376  0.4917  0.4917  0.6484  0.6484  0.7003
  0.7761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.36243747
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270378.04195713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91741873
  PAW double counting   =     28750.95299279   -28817.11894478
  entropy T*S    EENTRO =        -0.18497618
  eigenvalues    EBANDS =     -4141.43845637
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59828707 eV

  energy without entropy =     -627.41331089  energy(sigma->0) =     -627.50579898


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.6471: real time      0.6513
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     67.9918: real time     68.6106
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7328: real time      3.7600
    MIXING:  cpu time      0.0595: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time     72.4369: real time     73.0879

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.5316275E-03  (-0.1426977E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2987972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.348933      1.632162     -4.135643 electrons x Angstroem
 Tr[quadrupol]     -5651.580193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.575306 eV
 added-field ion interaction         61.196585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94497E-02    rms(broyden)= 0.94497E-02
  rms(prec ) = 0.12011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5618
 11.7991 11.2247  2.9983  2.9983  2.7028  2.1400  2.1400  2.1640  2.1640  1.8560
  1.8560  1.5156  1.5156  1.3390  1.3390  1.1189  1.1189  0.0323  0.0854  0.1069
  0.1141  0.1141  0.2592  0.2592  0.3526  0.3526  0.8853  0.8853  0.5486  0.5486
  0.6639  0.6639  0.9689  0.9429  0.9429  0.8155  0.8155  0.4692  0.6785  0.6785
  0.6482  0.7757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.24332466
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270378.00917753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91683373
  PAW double counting   =     28750.49729185   -28816.66298942
  entropy T*S    EENTRO =        -0.18365198
  eigenvalues    EBANDS =     -4141.35258514
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59775544 eV

  energy without entropy =     -627.41410346  energy(sigma->0) =     -627.50592945


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.6480: real time      0.6527
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     70.3743: real time     71.0246
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      3.7082: real time      3.7366
    MIXING:  cpu time      0.0599: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time     74.7964: real time     75.4803

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.1291056E-02  (-0.8373761E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2983415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.338236      1.624729     -4.116809 electrons x Angstroem
 Tr[quadrupol]     -5652.388144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.570078 eV
 added-field ion interaction         60.917897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83638E-02    rms(broyden)= 0.83638E-02
  rms(prec ) = 0.10507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6120
 12.2567 12.2567  2.9987  2.8935  2.8935  2.6416  2.1453  2.1453  2.3632  1.9169
  1.9169  1.4285  1.4285  1.4622  1.4622  1.2349  1.2349  1.1060  1.1060  0.9622
  0.9622  0.0256  0.0928  0.0928  0.0854  0.2066  0.2066  0.2668  0.3688  0.3688
  0.5517  0.5517  0.4300  0.8123  0.8123  0.8746  0.6971  0.6971  0.6562  0.6562
  0.7849  0.6098  0.6541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.96986383
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270380.75861962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92024290
  PAW double counting   =     28750.13004036   -28816.29591732
  entropy T*S    EENTRO =        -0.18423382
  eigenvalues    EBANDS =     -4138.33103911
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59646438 eV

  energy without entropy =     -627.41223056  energy(sigma->0) =     -627.50434747


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.6491: real time      0.6533
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     67.4497: real time     68.0665
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      3.7186: real time      3.7460
    MIXING:  cpu time      0.0589: real time      0.0594
    --------------------------------------------
      LOOP:  cpu time     71.8839: real time     72.5328

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.1991371E-02  (-0.1057685E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2982126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.321325      1.612978     -4.087034 electrons x Angstroem
 Tr[quadrupol]     -5653.797157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.561861 eV
 added-field ion interaction         60.477308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79940E-02    rms(broyden)= 0.79940E-02
  rms(prec ) = 0.99798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6782
 14.3308 12.8159  3.1174  3.1174  3.0850  2.2444  2.2444  2.4958  2.2966  1.8414
  1.8414  1.8578  1.5738  1.5738  1.1518  1.1518  1.1993  1.1993  1.0924  1.0924
  0.0274  0.0999  0.0999  0.0856  0.1501  0.2633  0.2633  0.3678  0.3678  0.8923
  0.8923  0.8956  0.8956  0.5541  0.5541  0.6462  0.6462  0.6983  0.6983  0.4694
  0.8517  0.7963  0.5900  0.7136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.53749133
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270384.74909122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92210331
  PAW double counting   =     28750.24427422   -28816.41076921
  entropy T*S    EENTRO =        -0.18423714
  eigenvalues    EBANDS =     -4133.90744271
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59447301 eV

  energy without entropy =     -627.41023587  energy(sigma->0) =     -627.50235444


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.6463: real time      0.6505
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     67.2711: real time     68.2308
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      3.7288: real time      3.7625
    MIXING:  cpu time      0.0614: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time     71.7150: real time     72.7130

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.1614501E-02  (-0.1155730E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2990342 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.307455      1.603341     -4.062616 electrons x Angstroem
 Tr[quadrupol]     -5654.882205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.555168 eV
 added-field ion interaction         60.115975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89698E-02    rms(broyden)= 0.89698E-02
  rms(prec ) = 0.11624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
 12.7583  8.6286  3.8067  2.9252  2.9252  2.1572  2.1572  2.1111  1.9077  1.9077
  1.6080  1.6080  1.5834  1.3664  1.3664  1.1090  1.1090  0.0310  0.0865  0.0865
  0.0828  1.1596  1.1596  0.1780  0.2905  0.2905  0.3440  0.3440  0.6986  0.6986
  0.5685  0.5685  0.9016  0.9016  0.9318  0.9318  0.7737  0.6842  0.6504  0.6504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.18285287
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270387.03465457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92078001
  PAW double counting   =     28750.40678940   -28816.57305903
  entropy T*S    EENTRO =        -0.18317318
  eigenvalues    EBANDS =     -4131.26559241
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59285851 eV

  energy without entropy =     -627.40968533  energy(sigma->0) =     -627.50127192


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.6471: real time      0.6516
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     63.2096: real time     63.8593
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      3.7123: real time      3.7453
    MIXING:  cpu time      0.0570: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time     67.6448: real time     68.3325

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) : 0.1760315E-02  (-0.1120306E-04)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2994710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.292805      1.593161     -4.036821 electrons x Angstroem
 Tr[quadrupol]     -5655.457376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.548140 eV
 added-field ion interaction         59.734280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91945E-02    rms(broyden)= 0.91945E-02
  rms(prec ) = 0.12192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
 14.0135  8.7450  4.2746  3.1120  3.1120  2.3316  2.3316  1.7299  1.7299  1.7515
  1.7515  1.7809  1.7809  1.4144  1.4144  1.1608  1.1608  0.0290  0.0829  0.0903
  0.1135  0.1135  1.1599  1.1599  0.2974  0.2974  0.3446  0.3446  0.5627  0.5627
  0.7022  0.7022  0.9697  0.9697  0.8822  0.8822  0.9269  0.6395  0.6395  0.7549
  0.7549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       145.80818446
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270389.08494155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92224771
  PAW double counting   =     28750.69972514   -28816.86586452
  entropy T*S    EENTRO =        -0.18261009
  eigenvalues    EBANDS =     -4128.84103773
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.59109819 eV

  energy without entropy =     -627.40848810  energy(sigma->0) =     -627.49979315


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6463
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     66.6366: real time     67.3445
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7116: real time      3.7451
    MIXING:  cpu time      0.0583: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time     71.0546: real time     71.8006

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.1584054E-02  (-0.3768593E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2993277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.279781      1.584112     -4.013891 electrons x Angstroem
 Tr[quadrupol]     -5656.070710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.541931 eV
 added-field ion interaction         59.394971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81273E-02    rms(broyden)= 0.81273E-02
  rms(prec ) = 0.10941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6830
 15.0031  9.0621  4.7046  3.0178  3.0178  2.3736  2.3736  2.0392  2.0392  1.7786
  1.7786  1.6500  1.6500  1.5919  1.2445  1.2445  1.2893  1.0692  1.0692  1.1385
  0.0272  0.0809  0.0946  0.0946  0.1785  0.3367  0.3367  0.2954  0.2954  0.7105
  0.7105  0.5170  0.5170  0.8543  0.8543  0.9539  0.9539  0.9441  0.6474  0.6474
  0.7037  0.7977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       145.47508572
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.09716302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92443698
  PAW double counting   =     28750.83276750   -28816.99856296
  entropy T*S    EENTRO =        -0.18297705
  eigenvalues    EBANDS =     -4126.49629971
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58951414 eV

  energy without entropy =     -627.40653709  energy(sigma->0) =     -627.49802562


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.6469: real time      0.6513
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     67.1138: real time     67.7604
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      3.7250: real time      3.7527
    MIXING:  cpu time      0.0590: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time     71.5515: real time     72.2307

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.1951358E-02  (-0.3143180E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2992070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.263632      1.572891     -3.985459 electrons x Angstroem
 Tr[quadrupol]     -5656.550103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.534280 eV
 added-field ion interaction         58.974253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76159E-02    rms(broyden)= 0.76159E-02
  rms(prec ) = 0.10171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8255
 20.3247  9.3158  4.7691  3.0080  3.0080  2.7871  2.7871  2.0781  2.0781  1.9181
  1.6748  1.6748  1.6669  1.6669  1.3787  1.3787  1.1753  1.1753  0.0332  0.0838
  0.0902  0.0902  0.1953  0.3073  0.3073  0.3394  0.3394  0.5259  0.5259  0.7232
  0.7232  1.1016  1.1016  0.8524  0.8524  0.6236  0.6236  0.9670  0.9670  0.8668
  0.8668  0.7380  0.7856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       145.06201805
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.01745475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92727239
  PAW double counting   =     28750.74058090   -28816.90634711
  entropy T*S    EENTRO =        -0.18326303
  eigenvalues    EBANDS =     -4125.16356763
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58756278 eV

  energy without entropy =     -627.40429975  energy(sigma->0) =     -627.49593127


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.6522: real time      0.6568
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     68.8269: real time     69.4863
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.7245: real time      3.7523
    MIXING:  cpu time      0.0618: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time     73.2704: real time     73.9632

 eigenvalue-minimisations  :  5764
 total energy-change (2. order) : 0.2366094E-02  (-0.4130988E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2983831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.243565      1.558947     -3.950127 electrons x Angstroem
 Tr[quadrupol]     -5657.158433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.524849 eV
 added-field ion interaction         58.451445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52719E-02    rms(broyden)= 0.52719E-02
  rms(prec ) = 0.68693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8541
 21.8054  9.3539  4.9295  3.0331  3.0331  2.8510  2.8510  2.1398  2.1398  1.7314
  1.7314  1.8185  1.7413  1.7413  1.3747  1.3747  1.2358  1.2358  0.0542  0.0852
  0.0852  0.0853  1.2061  0.1641  0.5224  0.5224  0.3014  0.3014  0.3680  0.3680
  0.8024  0.8024  1.0027  1.0027  0.8727  0.8727  0.7001  0.7001  0.9453  0.6748
  0.6748  0.8550  0.7903  0.7009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.54864013
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.24798081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92997719
  PAW double counting   =     28750.57641633   -28816.74251864
  entropy T*S    EENTRO =        -0.18461198
  eigenvalues    EBANDS =     -4123.41831732
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58519669 eV

  energy without entropy =     -627.40058470  energy(sigma->0) =     -627.49289070


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.6636: real time      0.6683
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     67.2894: real time     67.9229
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7561: real time      3.7836
    MIXING:  cpu time      0.0617: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time     71.7766: real time     72.4428

 eigenvalue-minimisations  :  5660
 total energy-change (2. order) : 0.1305598E-02  (-0.2817935E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2980071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.232224      1.551067     -3.930160 electrons x Angstroem
 Tr[quadrupol]     -5657.531885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.519557 eV
 added-field ion interaction         58.155980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41504E-02    rms(broyden)= 0.41504E-02
  rms(prec ) = 0.52934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7493
 17.7820  8.0898  4.3144  2.5507  2.5507  2.5741  2.2655  2.1020  2.1020  2.0183
  1.5696  1.5696  1.3869  1.3869  1.5409  1.5409  1.2686  0.0294  0.0979  0.0979
  0.0837  0.9445  0.9445  0.2202  0.5272  0.5272  0.3054  0.7687  0.7687  0.3865
  0.4333  0.5796  0.5796  0.9205  0.9205  0.9954  0.8873  0.8873  0.7280  0.7280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.25846862
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.61221609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93085996
  PAW double counting   =     28750.75613728   -28816.92274629
  entropy T*S    EENTRO =        -0.18531562
  eigenvalues    EBANDS =     -4122.76227735
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58389109 eV

  energy without entropy =     -627.39857547  energy(sigma->0) =     -627.49123328


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.6657: real time      0.6707
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     65.4730: real time     66.0951
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.7179: real time      3.7447
    MIXING:  cpu time      0.0571: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time     69.9188: real time     70.5736

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) : 0.1050751E-02  (-0.6152351E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2976590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.222388      1.544232     -3.912841 electrons x Angstroem
 Tr[quadrupol]     -5657.901758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514988 eV
 added-field ion interaction         57.899712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29799E-02    rms(broyden)= 0.29798E-02
  rms(prec ) = 0.37519E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8047
 19.0716  8.4055  4.7960  3.3488  2.4344  2.4344  2.2291  2.2291  2.0818  1.9727
  1.6915  1.6132  1.6132  1.5258  1.3445  1.3445  0.0332  0.0845  0.0937  0.0937
  1.2540  1.1149  1.1149  0.2197  0.3051  0.5846  0.5846  0.3689  0.8535  0.8535
  0.5119  0.5119  1.0176  0.9311  0.9311  0.5384  0.7756  0.7756  0.8726  0.7436
  0.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.00676866
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.41050016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93203409
  PAW double counting   =     28751.14447378   -28817.31144543
  entropy T*S    EENTRO =        -0.18596641
  eigenvalues    EBANDS =     -4122.71140326
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58284034 eV

  energy without entropy =     -627.39687392  energy(sigma->0) =     -627.48985713


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.6614: real time      0.6670
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     67.9532: real time     68.6436
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      5.3576: real time      5.3939
    MIXING:  cpu time      0.0582: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time     74.0378: real time     74.7706

 eigenvalue-minimisations  :  5772
 total energy-change (2. order) : 0.1261303E-02  (-0.3719043E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2974580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.210113      1.535703     -3.891230 electrons x Angstroem
 Tr[quadrupol]     -5658.165369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.509315 eV
 added-field ion interaction         57.579919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23876E-02    rms(broyden)= 0.23876E-02
  rms(prec ) = 0.28038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
 19.9728  9.1502  4.8758  3.3892  2.6169  2.6169  2.2074  2.2074  2.1175  1.9210
  1.9210  1.3989  1.3989  1.4827  1.4827  1.4259  0.0360  0.0821  0.0934  0.0934
  1.1822  1.1822  0.2172  0.2732  0.6141  0.6141  0.3976  0.4868  0.4868  0.9116
  0.9116  0.5099  0.7924  0.7924  1.1021  1.1021  0.8681  0.8681  0.9648  0.8851
  0.7553  0.6874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.69264913
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.58664392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93134209
  PAW double counting   =     28751.37768685   -28817.54482841
  entropy T*S    EENTRO =        -0.18647939
  eigenvalues    EBANDS =     -4123.21850379
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58157903 eV

  energy without entropy =     -627.39509964  energy(sigma->0) =     -627.48833934


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.6653: real time      0.6701
    SETDIJ:  cpu time      0.0050: real time      0.0053
     EDDAV:  cpu time     65.5704: real time     66.2147
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      3.7143: real time      3.7419
    MIXING:  cpu time      0.0592: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time     70.0175: real time     70.6951

 eigenvalue-minimisations  :  5336
 total energy-change (2. order) : 0.3077851E-03  (-0.2808310E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2971568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.206444      1.533153     -3.884770 electrons x Angstroem
 Tr[quadrupol]     -5658.294321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.507625 eV
 added-field ion interaction         57.484327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17795E-02    rms(broyden)= 0.17795E-02
  rms(prec ) = 0.19722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8474
 20.0624  9.5116  4.8737  3.3880  2.6945  2.6945  2.2813  2.2813  2.1745  2.0325
  1.7868  1.7868  1.7664  1.3317  1.3317  1.4607  1.4607  1.0663  1.0663  0.0331
  0.0817  0.0947  0.0947  1.1205  1.1205  0.2145  0.2639  0.8644  0.8644  0.3451
  0.6402  0.6402  0.5090  0.5090  0.4491  1.0367  0.9026  0.9026  0.7647  0.7647
  0.6802  0.6802  0.8087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.59874668
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.58101373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.93100792
  PAW double counting   =     28751.67418969   -28817.84184167
  entropy T*S    EENTRO =        -0.18686470
  eigenvalues    EBANDS =     -4123.12869385
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58127125 eV

  energy without entropy =     -627.39440655  energy(sigma->0) =     -627.48783890


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.6649: real time      0.6696
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     54.9977: real time     55.5148
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      3.7410: real time      3.7686
    MIXING:  cpu time      0.0597: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time     59.4705: real time     60.0203

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) :-0.8986931E-04  (-0.2143703E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.206555      1.533231     -3.884966 electrons x Angstroem
 Tr[quadrupol]     -5658.398548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.507677 eV
 added-field ion interaction         57.487234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13150E-02    rms(broyden)= 0.13150E-02
  rms(prec ) = 0.14767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
 20.5308 10.2419  4.9027  3.3410  3.3410  3.0320  2.3985  2.2037  2.2037  1.9830
  1.9158  1.6600  1.6600  1.3701  1.3701  1.5049  1.5049  0.0413  0.0774  0.0975
  0.0975  0.2055  1.1792  1.1792  0.3140  0.3140  0.6428  0.6428  0.5116  0.5116
  0.4538  0.9902  0.9902  0.8178  0.8178  1.1159  1.1159  1.0433  0.7873  0.7873
  0.8463  0.8463  0.7087  0.7087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.60160199
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.69093204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92985289
  PAW double counting   =     28752.05537237   -28818.22331609
  entropy T*S    EENTRO =        -0.18723223
  eigenvalues    EBANDS =     -4123.01990642
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58136112 eV

  energy without entropy =     -627.39412889  energy(sigma->0) =     -627.48774501


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.6609: real time      0.6659
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     60.1587: real time     60.7326
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      3.7158: real time      3.7430
    MIXING:  cpu time      0.0613: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time     64.6038: real time     65.2108

 eigenvalue-minimisations  :  4876
 total energy-change (2. order) :-0.1461164E-03  (-0.3363596E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.207391      1.533812     -3.886438 electrons x Angstroem
 Tr[quadrupol]     -5658.608031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.508061 eV
 added-field ion interaction         57.509008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11474E-02    rms(broyden)= 0.11474E-02
  rms(prec ) = 0.13163E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8000
 18.7571  8.1184  4.4110  2.4975  2.4975  2.4712  2.0689  2.0105  2.0105  1.8917
  1.5631  1.5631  1.6893  1.6893  1.5717  1.1873  1.1873  1.4257  0.0277  0.0927
  0.0927  0.0924  0.9203  0.9203  0.2588  0.4918  0.4918  0.3705  0.4433  0.4931
  0.4931  1.1481  1.1481  0.7199  0.8396  0.8396  0.8120  0.8120  0.9414  0.9414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.62299177
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.84878158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92691556
  PAW double counting   =     28752.41071811   -28818.57871920
  entropy T*S    EENTRO =        -0.18741888
  eigenvalues    EBANDS =     -4122.88041141
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58150724 eV

  energy without entropy =     -627.39408835  energy(sigma->0) =     -627.48779779


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.6615: real time      0.6658
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     58.7596: real time     59.3112
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      3.7215: real time      3.7494
    MIXING:  cpu time      0.0578: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     63.2066: real time     63.7911

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) :-0.5673966E-05  (-0.8453989E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.207315      1.533759     -3.886305 electrons x Angstroem
 Tr[quadrupol]     -5658.710915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.508026 eV
 added-field ion interaction         57.507037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89442E-03    rms(broyden)= 0.89442E-03
  rms(prec ) = 0.10447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8232
 18.7810  8.5089  4.6111  2.8286  2.5565  2.5156  2.5156  2.1079  2.1079  1.8497
  1.6888  1.6888  1.4227  1.4227  1.5704  1.2186  1.2186  0.0653  0.0653  0.0913
  0.0913  1.3724  1.2984  0.9727  0.9727  1.2157  0.2510  0.3634  0.5249  0.5249
  0.4814  0.4814  0.4967  1.0126  1.0126  0.8684  0.8684  0.7262  0.7944  0.7944
  0.7931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.62105565
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.89146907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92695266
  PAW double counting   =     28752.15121363   -28818.31904600
  entropy T*S    EENTRO =        -0.18732849
  eigenvalues    EBANDS =     -4122.83608969
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58151291 eV

  energy without entropy =     -627.39418442  energy(sigma->0) =     -627.48784866


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.6597: real time      0.6644
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     54.1711: real time     54.6788
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7114: real time      3.7394
    MIXING:  cpu time      0.0588: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time     58.6069: real time     59.1481

 eigenvalue-minimisations  :  4132
 total energy-change (2. order) :-0.1684227E-03  (-0.1511372E-05)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2968688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.208879      1.534845     -3.889057 electrons x Angstroem
 Tr[quadrupol]     -5658.902290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.508746 eV
 added-field ion interaction         57.547765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75360E-03    rms(broyden)= 0.75360E-03
  rms(prec ) = 0.91451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8638
 18.7822  9.9810  4.6292  3.8219  2.5772  2.4208  2.4208  1.6421  1.6421  2.0039
  2.0039  1.9885  1.8474  1.5945  1.5526  1.5526  1.1513  1.1513  0.0261  0.0912
  0.0912  0.0921  1.2276  1.2276  0.2510  1.1651  0.9671  0.9671  0.5141  0.5141
  0.3717  0.4635  0.4635  0.4774  0.8387  0.8387  1.0079  0.8304  0.8304  0.7284
  0.7661  0.7661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.66106387
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.19479040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92507088
  PAW double counting   =     28752.03314346   -28818.20084464
  entropy T*S    EENTRO =        -0.18742225
  eigenvalues    EBANDS =     -4122.57110067
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58168133 eV

  energy without entropy =     -627.39425908  energy(sigma->0) =     -627.48797021


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.6574: real time      0.6617
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     55.4835: real time     56.0300
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.7434: real time      3.7780
    MIXING:  cpu time      0.0583: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time     59.9477: real time     60.5336

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.9231840E-04  (-0.4262731E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.209821      1.535500     -3.890716 electrons x Angstroem
 Tr[quadrupol]     -5659.015920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.509180 eV
 added-field ion interaction         57.572307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76483E-03    rms(broyden)= 0.76483E-03
  rms(prec ) = 0.88135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8998
 20.1288 10.1235  4.7180  4.2046  2.4605  2.4123  2.4123  2.0866  2.0866  1.7037
  1.7037  1.9862  1.8710  1.8710  1.6111  1.1806  1.1806  1.3329  1.3329  1.2998
  0.0202  0.0920  0.0920  0.0935  1.0158  1.0158  0.3005  0.9375  0.9375  0.9840
  0.9840  0.8578  0.8578  0.5922  0.5922  0.4567  0.4567  0.4620  0.4620  0.5304
  0.7916  0.7269  0.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.68517123
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.28175873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92367447
  PAW double counting   =     28751.96217481   -28818.12970573
  entropy T*S    EENTRO =        -0.18739413
  eigenvalues    EBANDS =     -4122.50713397
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58177365 eV

  energy without entropy =     -627.39437952  energy(sigma->0) =     -627.48807658


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.6594: real time      0.6639
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     52.5003: real time     53.0025
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7369: real time      3.7668
    MIXING:  cpu time      0.0599: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     56.9622: real time     57.4993

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.1595458E-03  (-0.2751559E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.211290      1.536521     -3.893303 electrons x Angstroem
 Tr[quadrupol]     -5659.059064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.509858 eV
 added-field ion interaction         57.610595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68277E-03    rms(broyden)= 0.68277E-03
  rms(prec ) = 0.77503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9410
 20.6298 10.6750  5.6442  4.7367  2.4117  2.4117  2.3161  2.3161  2.0928  2.0928
  1.6392  1.6392  1.8126  1.8126  1.5979  1.4117  1.4117  1.2488  1.2488  1.1334
  1.1334  0.0550  0.0909  0.0909  0.0956  0.2391  0.9966  0.9966  0.3503  0.4876
  0.4876  0.5583  0.5583  0.5021  1.0369  1.0369  0.8771  0.8771  0.6709  0.6709
  0.8396  0.8396  0.7920  0.8358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.72278238
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270393.14652727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92262793
  PAW double counting   =     28751.83763819   -28818.00509777
  entropy T*S    EENTRO =        -0.18732999
  eigenvalues    EBANDS =     -4122.67922507
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58193320 eV

  energy without entropy =     -627.39460321  energy(sigma->0) =     -627.48826820


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.6581: real time      0.6621
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     54.0957: real time     54.6193
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      3.7103: real time      3.7381
    MIXING:  cpu time      0.0620: real time      0.0625
    --------------------------------------------
      LOOP:  cpu time     58.5318: real time     59.0877

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.5296629E-04  (-0.1538878E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.211817      1.536887     -3.894230 electrons x Angstroem
 Tr[quadrupol]     -5659.064981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.510101 eV
 added-field ion interaction         57.624318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51269E-03    rms(broyden)= 0.51269E-03
  rms(prec ) = 0.58783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8631
 18.1010  7.9775  5.6852  3.2641  2.5217  2.1671  2.1671  2.0449  1.8669  1.8669
  1.7559  1.7559  0.0450  0.0951  0.0951  0.1730  1.2636  1.2636  1.4036  1.4036
  1.4579  1.4579  1.3240  0.4752  0.4752  0.9919  0.9919  1.1328  0.8699  0.8699
  0.9081  0.9081  0.4806  0.9514  0.9355  0.6961  0.6961  0.6372  0.6372  0.7107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.73626217
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.86172680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92225443
  PAW double counting   =     28751.85744865   -28818.02494981
  entropy T*S    EENTRO =        -0.18725248
  eigenvalues    EBANDS =     -4122.97722072
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58198616 eV

  energy without entropy =     -627.39473368  energy(sigma->0) =     -627.48835992


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.6579: real time      0.6623
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     52.5369: real time     53.0326
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.7535: real time      3.7818
    MIXING:  cpu time      0.0489: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time     57.0024: real time     57.5312

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.1281361E-03  (-0.2862327E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.212986      1.537699     -3.896288 electrons x Angstroem
 Tr[quadrupol]     -5659.015948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.510640 eV
 added-field ion interaction         57.654758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20795E-03    rms(broyden)= 0.20795E-03
  rms(prec ) = 0.32630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8930
 18.2392  8.8056  5.7996  3.6597  2.4834  2.2316  2.2316  2.1194  2.1194  1.6686
  1.6686  1.7583  1.7583  0.0463  0.0941  0.0941  0.1735  1.2600  1.2600  1.5182
  1.5182  1.4355  0.4278  0.4278  1.2879  0.9956  0.9956  1.0875  1.0875  1.0743
  0.9037  0.9037  0.8810  0.8810  0.5150  0.8739  0.6443  0.6443  0.6520  0.6520
  0.7357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.76616366
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.38410635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92216301
  PAW double counting   =     28751.93512925   -28818.10279686
  entropy T*S    EENTRO =        -0.18713440
  eigenvalues    EBANDS =     -4123.48473100
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58211430 eV

  energy without entropy =     -627.39497990  energy(sigma->0) =     -627.48854710


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.6590: real time      0.6633
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     53.7116: real time     54.2288
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      3.7267: real time      3.7540
    MIXING:  cpu time      0.0574: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time     58.1599: real time     58.7092

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2247592E-03  (-0.1745381E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.214966      1.539075     -3.899774 electrons x Angstroem
 Tr[quadrupol]     -5659.038286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.511554 eV
 added-field ion interaction         57.706351 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39550E-03    rms(broyden)= 0.39550E-03
  rms(prec ) = 0.49394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8960
 18.3186  9.1442  5.8477  3.6781  2.5533  2.2350  2.2350  2.2295  2.2295  1.7444
  1.7444  1.7497  1.7497  0.0462  0.0983  0.0983  0.1708  1.3065  1.3065  1.5034
  1.5034  1.3400  1.3400  1.3392  1.0047  1.0047  0.4975  0.4975  0.4270  1.1435
  0.9409  0.9409  0.8620  0.8620  0.6574  0.6574  0.6466  0.6466  0.8906  0.8906
  0.7753  0.7753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.81684173
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270392.03967228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92175124
  PAW double counting   =     28751.93765596   -28818.10533703
  entropy T*S    EENTRO =        -0.18706393
  eigenvalues    EBANDS =     -4123.87971315
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58233906 eV

  energy without entropy =     -627.39527512  energy(sigma->0) =     -627.48880709


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.6621: real time      0.6666
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     56.4164: real time     56.9646
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.7058: real time      3.7345
    MIXING:  cpu time      0.0598: real time      0.0605
    --------------------------------------------
      LOOP:  cpu time     60.8501: real time     61.4321

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.5882152E-04  (-0.7779680E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2971109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.215363      1.539351     -3.900473 electrons x Angstroem
 Tr[quadrupol]     -5659.075648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.511737 eV
 added-field ion interaction         57.716694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41912E-03    rms(broyden)= 0.41912E-03
  rms(prec ) = 0.54491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9455
 18.5459  9.7805  6.6043  3.7128  3.0598  2.4827  2.2684  2.2684  2.1171  1.8386
  1.8386  0.0501  0.0951  0.0951  1.7646  1.7646  0.1846  1.3172  1.3172  1.5273
  1.5273  1.4373  1.4373  1.3794  0.4803  0.4803  0.9640  0.9640  0.4613  1.0166
  1.0166  1.0558  1.0558  0.8789  0.8789  0.6633  0.6633  0.6466  0.6466  0.8871
  0.8871  0.8654  0.7309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.82700112
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.86950556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92154105
  PAW double counting   =     28751.95181257   -28818.11949920
  entropy T*S    EENTRO =        -0.18700817
  eigenvalues    EBANDS =     -4124.05993809
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58239788 eV

  energy without entropy =     -627.39538971  energy(sigma->0) =     -627.48889379


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.6700: real time      0.6745
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     52.6205: real time     53.1106
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.7187: real time      3.7493
    MIXING:  cpu time      0.0529: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time     57.0676: real time     57.5935

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.3444613E-04  (-0.1735930E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.215503      1.539448     -3.900720 electrons x Angstroem
 Tr[quadrupol]     -5659.159516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.511802 eV
 added-field ion interaction         57.720342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36491E-03    rms(broyden)= 0.36491E-03
  rms(prec ) = 0.47183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0186
 19.1349 11.4459  6.7639  3.9986  3.8108  2.4459  2.4459  2.2135  2.1399  2.1399
  1.8202  1.8202  0.0429  0.0964  0.0964  0.1846  1.7141  1.3191  1.3191  1.5724
  1.5724  1.5224  1.4198  1.4198  0.4915  0.4915  1.0601  1.0601  1.0044  1.0044
  1.1557  0.8990  0.8990  0.4801  0.9782  0.9782  0.8422  0.8422  0.6710  0.6710
  0.6458  0.6458  0.8141  0.7245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.83058460
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.80913446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92141980
  PAW double counting   =     28751.91548617   -28818.08312949
  entropy T*S    EENTRO =        -0.18703893
  eigenvalues    EBANDS =     -4124.12381843
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58243233 eV

  energy without entropy =     -627.39539340  energy(sigma->0) =     -627.48891286


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.6744: real time      0.6788
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     51.0750: real time     51.5642
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      3.6946: real time      3.7226
    MIXING:  cpu time      0.0614: real time      0.0620
    --------------------------------------------
      LOOP:  cpu time     55.5118: real time     56.0341

 eigenvalue-minimisations  :  3828
 total energy-change (2. order) :-0.5132210E-04  (-0.1238953E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.215884      1.539713     -3.901390 electrons x Angstroem
 Tr[quadrupol]     -5659.261103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.511978 eV
 added-field ion interaction         57.730267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33328E-03    rms(broyden)= 0.33328E-03
  rms(prec ) = 0.43566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0037
 17.8785  9.0313  5.7537  5.0066  3.5810  2.4515  2.2714  0.0380  1.9678  1.9678
  1.8663  1.8663  0.1419  0.1568  1.7798  0.2803  1.6114  1.5118  1.5118  1.4177
  1.4094  1.4094  0.4503  0.6151  0.6151  1.1181  1.1181  1.0238  1.0238  0.6693
  0.6693  0.9176  0.9176  0.8601  0.8601  1.0148  0.7596  0.8908  0.8908  0.8213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.84033424
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.86494409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92150835
  PAW double counting   =     28751.90455136   -28818.07216576
  entropy T*S    EENTRO =        -0.18705263
  eigenvalues    EBANDS =     -4124.07791352
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58248365 eV

  energy without entropy =     -627.39543102  energy(sigma->0) =     -627.48895733


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.6706: real time      0.6767
    SETDIJ:  cpu time      0.0215: real time      0.0216
     EDDAV:  cpu time     49.7801: real time     50.2490
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      3.7320: real time      3.7600
    MIXING:  cpu time      0.0578: real time      0.0583
    --------------------------------------------
      LOOP:  cpu time     54.2656: real time     54.7694

 eigenvalue-minimisations  :  3644
 total energy-change (2. order) :-0.3989413E-04  (-0.1270628E-06)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.216112      1.539871     -3.901792 electrons x Angstroem
 Tr[quadrupol]     -5659.325491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.512084 eV
 added-field ion interaction         57.736214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19070E-03    rms(broyden)= 0.19070E-03
  rms(prec ) = 0.27238E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0628
 17.9526 10.6778  7.0255  5.0521  3.5877  2.4694  2.2977  0.0363  0.1399  0.1682
  2.0369  0.2461  1.8751  1.8751  1.7939  1.7007  1.7007  1.7392  0.4488  0.6122
  0.6122  1.5366  1.4266  1.4266  1.3873  1.0574  1.0574  1.2885  1.1198  1.1198
  0.6615  0.6615  0.8515  0.8515  0.8701  0.8701  0.7596  0.9317  0.9317  0.8876
  0.8307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.84617550
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.91720097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92141218
  PAW double counting   =     28751.89766918   -28818.06522227
  entropy T*S    EENTRO =        -0.18711606
  eigenvalues    EBANDS =     -4124.03143950
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58252354 eV

  energy without entropy =     -627.39540748  energy(sigma->0) =     -627.48896551


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.6750: real time      0.6795
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     48.5820: real time     49.0596
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.7116: real time      3.7446
    MIXING:  cpu time      0.0507: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time     53.0249: real time     53.5404

 eigenvalue-minimisations  :  3524
 total energy-change (2. order) :-0.3073853E-04  (-0.5598420E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2970137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.216376      1.540055     -3.902258 electrons x Angstroem
 Tr[quadrupol]     -5659.365069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.512206 eV
 added-field ion interaction         57.743101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14364E-03    rms(broyden)= 0.14364E-03
  rms(prec ) = 0.20522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1263
 17.9793 12.4314  8.1732  5.0331  3.5976  2.6952  2.2786  2.1541  0.0315  1.9270
  1.9270  0.1388  0.1663  0.2185  1.7435  1.7435  1.7276  1.6355  1.6355  0.4435
  0.6412  0.6412  1.5368  1.4420  1.4420  1.3947  1.0193  1.0193  1.1410  1.1410
  0.8533  0.8533  0.6617  0.6617  0.8773  0.8773  0.7638  0.7638  0.9966  0.9966
  1.0521  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.85294037
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.91474924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92109248
  PAW double counting   =     28751.87199957   -28818.03955372
  entropy T*S    EENTRO =        -0.18715233
  eigenvalues    EBANDS =     -4124.04032982
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58255428 eV

  energy without entropy =     -627.39540195  energy(sigma->0) =     -627.48897812


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.6735: real time      0.6785
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     51.4420: real time     52.0065
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      3.7034: real time      3.7317
    MIXING:  cpu time      0.0601: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time     55.8855: real time     56.4840

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1081041E-03  (-0.5639427E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.217261      1.540669     -3.903815 electrons x Angstroem
 Tr[quadrupol]     -5659.417927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.512615 eV
 added-field ion interaction         57.766142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59827E-04    rms(broyden)= 0.59826E-04
  rms(prec ) = 0.90198E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1992
 18.0329 14.8584  8.6185  5.2227  3.8066  3.1228  2.2636  2.2636  0.0264  1.9489
  1.9130  1.9130  1.7713  1.7713  0.1405  0.1668  0.2162  1.7346  1.7346  0.4200
  1.5588  0.6553  0.6553  1.4639  1.4005  1.4005  1.0335  1.0335  1.1467  1.1467
  0.7979  0.7979  0.6671  0.6671  0.8912  0.8912  1.0560  1.0560  1.0586  0.7217
  0.7850  0.9035  0.8332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.87557261
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.91167068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92071166
  PAW double counting   =     28751.86525268   -28818.03282380
  entropy T*S    EENTRO =        -0.18723356
  eigenvalues    EBANDS =     -4124.06566970
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58266238 eV

  energy without entropy =     -627.39542882  energy(sigma->0) =     -627.48904560


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.6682: real time      0.6736
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     50.0520: real time     50.5441
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      3.7170: real time      3.7493
    MIXING:  cpu time      0.0612: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time     54.5053: real time     55.0357

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.1165397E-03  (-0.4158799E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.218237      1.541348     -3.905534 electrons x Angstroem
 Tr[quadrupol]     -5659.454472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.513066 eV
 added-field ion interaction         57.791574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76313E-04    rms(broyden)= 0.76313E-04
  rms(prec ) = 0.98641E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2692
 18.2714 16.8519  9.2754  5.2003  4.4506  3.3623  2.3165  2.3165  1.9417  1.9417
  1.9412  1.9246  1.9246  0.0206  1.7099  1.7099  0.1412  0.1683  0.2055  1.5540
  1.4717  1.3966  1.3633  0.4538  1.3035  1.2038  1.2038  0.6014  0.6014  1.0247
  1.0247  0.8392  0.8392  1.0208  1.0208  0.6648  0.6648  0.8852  0.8852  0.9759
  0.7267  0.8070  0.8070  0.8303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.90055300
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.87261404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92053786
  PAW double counting   =     28751.86788106   -28818.03547785
  entropy T*S    EENTRO =        -0.18726686
  eigenvalues    EBANDS =     -4124.12959049
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58277892 eV

  energy without entropy =     -627.39551207  energy(sigma->0) =     -627.48914550


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.6680: real time      0.6724
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     50.8730: real time     51.4385
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.6919: real time      3.7233
    MIXING:  cpu time      0.0624: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time     55.3007: real time     55.9027

 eigenvalue-minimisations  :  3736
 total energy-change (2. order) :-0.1069729E-03  (-0.2452225E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.219103      1.541949     -3.907058 electrons x Angstroem
 Tr[quadrupol]     -5659.450759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.513467 eV
 added-field ion interaction         57.814125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12558E-03    rms(broyden)= 0.12558E-03
  rms(prec ) = 0.16343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2631
 19.4679 13.4114  7.6742  5.0825  3.8815  2.5923  2.5923  2.2050  1.9321  1.9321
  0.0151  1.7641  1.7641  0.1687  0.1687  0.2027  1.6947  1.5960  1.5960  1.3311
  1.3311  1.5095  1.3632  1.3632  0.8458  0.8458  0.6314  0.6314  0.5738  1.0544
  1.0544  0.7486  0.7486  0.8515  0.8515  0.7768  1.2388  0.9832  0.9832  1.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.92270290
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.74690237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92033497
  PAW double counting   =     28751.88583303   -28818.05342372
  entropy T*S    EENTRO =        -0.18731763
  eigenvalues    EBANDS =     -4124.27731148
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58288590 eV

  energy without entropy =     -627.39556827  energy(sigma->0) =     -627.48922708


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.6630: real time      0.6676
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     51.0238: real time     51.5885
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      3.7028: real time      3.7378
    MIXING:  cpu time      0.0566: real time      0.0572
    --------------------------------------------
      LOOP:  cpu time     55.4537: real time     56.0586

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.9511586E-04  (-0.2514011E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.219886      1.542494     -3.908437 electrons x Angstroem
 Tr[quadrupol]     -5659.427806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.513829 eV
 added-field ion interaction         57.834535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12998E-03    rms(broyden)= 0.12998E-03
  rms(prec ) = 0.16961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3209
 21.3150 13.3016  8.0822  5.9053  3.9490  2.6201  2.6201  2.2042  2.2042  0.0120
  0.1679  0.1679  0.1913  1.8397  1.8397  1.7702  1.6829  1.5777  1.5777  1.5472
  1.3992  1.3992  1.4333  1.3658  0.8455  0.8455  0.5565  0.6410  0.6410  1.2796
  1.1466  1.1466  0.8510  0.8510  0.7511  0.7511  0.7515  1.0075  1.0075  1.0181
  0.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.94275122
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.61764007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.92008548
  PAW double counting   =     28751.87759482   -28818.04517651
  entropy T*S    EENTRO =        -0.18732926
  eigenvalues    EBANDS =     -4124.42646510
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58298101 eV

  energy without entropy =     -627.39565175  energy(sigma->0) =     -627.48931638


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.6631: real time      0.6690
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     50.4978: real time     51.0227
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      3.7014: real time      3.7347
    MIXING:  cpu time      0.0610: real time      0.0615
    --------------------------------------------
      LOOP:  cpu time     54.9291: real time     55.4939

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.7382140E-04  (-0.1218164E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.220486      1.542911     -3.909494 electrons x Angstroem
 Tr[quadrupol]     -5659.424097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514107 eV
 added-field ion interaction         57.850175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11634E-03    rms(broyden)= 0.11634E-03
  rms(prec ) = 0.15160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3999
 23.7916 13.2955  8.5699  6.3234  3.9913  2.8086  2.6266  2.6266  2.2084  0.0148
  0.1654  0.1654  0.1989  1.9666  1.8564  1.8564  1.7741  1.4186  1.4186  1.6214
  1.6214  0.5779  0.5779  0.8362  0.8362  1.4831  1.4622  1.3875  1.2527  1.2527
  1.0363  1.0363  1.1660  1.1660  0.6458  0.8500  0.8500  0.7608  0.7608  0.7528
  0.8707  0.9123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.95811295
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.54670798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91989968
  PAW double counting   =     28751.86524461   -28818.03280714
  entropy T*S    EENTRO =        -0.18732815
  eigenvalues    EBANDS =     -4124.51266721
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58305483 eV

  energy without entropy =     -627.39572668  energy(sigma->0) =     -627.48939076


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.6675: real time      0.6728
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     50.3960: real time     50.8864
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      3.7417: real time      3.7712
    MIXING:  cpu time      0.0587: real time      0.0594
    --------------------------------------------
      LOOP:  cpu time     54.8697: real time     55.3957

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.7328246E-04  (-0.1126970E-07)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221080      1.543323     -3.910539 electrons x Angstroem
 Tr[quadrupol]     -5659.430244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514382 eV
 added-field ion interaction         57.865647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77094E-04    rms(broyden)= 0.77094E-04
  rms(prec ) = 0.99916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4913
 26.5196 13.4703  9.2807  6.7527  4.3709  3.4343  2.6666  2.6666  2.2076  0.0202
  0.1667  0.1667  0.1966  1.9569  1.8701  1.8701  1.7534  1.4101  1.4101  0.8475
  0.8475  0.6604  0.6604  0.5647  1.6382  1.5674  1.4729  1.4729  1.3886  1.3005
  1.3005  1.0347  1.0347  1.1726  1.1726  1.0810  0.8477  0.8477  0.7243  0.7243
  0.7785  0.8863  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.97331002
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.48154539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91973822
  PAW double counting   =     28751.85433252   -28818.02189277
  entropy T*S    EENTRO =        -0.18731175
  eigenvalues    EBANDS =     -4124.59295737
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58312812 eV

  energy without entropy =     -627.39581636  energy(sigma->0) =     -627.48947224


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.6623: real time      0.6671
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     54.1402: real time     54.6842
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      3.7257: real time      3.7562
    MIXING:  cpu time      0.0597: real time      0.0603
    --------------------------------------------
      LOOP:  cpu time     58.5942: real time     59.1742

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.4830322E-04  (-0.6763803E-08)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221476      1.543599     -3.911237 electrons x Angstroem
 Tr[quadrupol]     -5659.431308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514566 eV
 added-field ion interaction         57.875967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48331E-04    rms(broyden)= 0.48331E-04
  rms(prec ) = 0.62052E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5955
 29.8147 13.5528  9.7825  7.4896  4.7739  3.9908  2.6475  2.6475  2.2087  0.0250
  0.1669  0.1669  0.1956  2.0084  1.8982  1.8982  1.7741  1.4391  1.4391  1.5737
  1.5731  1.5731  1.4884  1.4578  1.3449  1.3449  0.5509  0.6424  0.6424  0.8467
  0.8467  1.1874  1.1874  0.7371  0.7371  0.8382  0.8382  0.9911  0.9911  1.0658
  1.0658  1.0195  0.8373  0.9022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.98344663
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.43067541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91965148
  PAW double counting   =     28751.85503373   -28818.02259440
  entropy T*S    EENTRO =        -0.18729853
  eigenvalues    EBANDS =     -4124.65393833
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58317642 eV

  energy without entropy =     -627.39587789  energy(sigma->0) =     -627.48952715


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.6618: real time      0.6666
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     51.4510: real time     51.9560
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      3.7237: real time      3.7536
    MIXING:  cpu time      0.0596: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     55.9010: real time     56.4417

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.3511860E-04  (-0.4006113E-08)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221770      1.543802     -3.911753 electrons x Angstroem
 Tr[quadrupol]     -5659.434571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514702 eV
 added-field ion interaction         57.883609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23103E-04    rms(broyden)= 0.23103E-04
  rms(prec ) = 0.28685E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6351
 30.9500  9.7432 10.2063  6.9950  4.5467  2.6840  2.6840  2.3811  0.0247  0.1912
  0.1912  0.1905  2.0602  2.0602  1.6217  1.6217  1.8521  1.6711  1.6711  1.6502
  1.6030  1.6030  0.5236  1.3284  1.3284  0.8481  0.8481  1.2002  1.2002  1.2105
  1.2105  1.1237  0.6970  0.6970  0.8161  0.8161  0.8134  0.8134  0.8639  0.8639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.99095218
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.40277637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91959629
  PAW double counting   =     28751.85407949   -28818.02163834
  entropy T*S    EENTRO =        -0.18728641
  eigenvalues    EBANDS =     -4124.68933678
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58321154 eV

  energy without entropy =     -627.39592513  energy(sigma->0) =     -627.48956833


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.6612: real time      0.6660
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     53.5050: real time     54.0163
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      3.7258: real time      3.7555
    MIXING:  cpu time      0.0577: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time     57.9563: real time     58.5026

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1896301E-04  (-0.2188165E-08)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221927      1.543912     -3.912031 electrons x Angstroem
 Tr[quadrupol]     -5659.434495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514775 eV
 added-field ion interaction         57.887720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75283E-05    rms(broyden)= 0.75281E-05
  rms(prec ) = 0.89893E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6889
 32.7059 11.0659  9.7036  7.0297  4.8877  2.9939  2.5499  2.4009  2.1895  2.1687
  0.0322  1.9913  0.1891  0.1891  0.1928  1.6766  1.6766  1.7176  1.7176  1.6384
  1.6384  1.5980  1.3149  1.3149  0.5217  0.9019  0.9019  1.2210  1.2210  1.2103
  1.2103  1.1255  0.6809  0.6809  0.9797  0.7565  0.8801  0.8801  0.8199  0.8199
  0.8513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.99498986
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.38122063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91954762
  PAW double counting   =     28751.85420904   -28818.02176575
  entropy T*S    EENTRO =        -0.18727715
  eigenvalues    EBANDS =     -4124.71491189
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58323050 eV

  energy without entropy =     -627.39595335  energy(sigma->0) =     -627.48959193


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.6672: real time      0.6717
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     54.1505: real time     54.6777
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      3.7157: real time      3.7444
    MIXING:  cpu time      0.0595: real time      0.0600
    --------------------------------------------
      LOOP:  cpu time     58.5994: real time     59.1602

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.4833273E-05  (-0.8123017E-09)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221964      1.543938     -3.912096 electrons x Angstroem
 Tr[quadrupol]     -5659.433549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514792 eV
 added-field ion interaction         57.888682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74836E-05    rms(broyden)= 0.74836E-05
  rms(prec ) = 0.98033E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6964
 32.9019 11.7905  9.6410  7.0286  5.3374  2.9461  2.6328  2.4027  0.0369  2.1698
  2.1698  0.1879  0.1879  0.1928  1.9044  1.9044  1.7184  1.7184  1.7202  1.5707
  1.5707  1.4196  1.4196  1.5202  1.5202  0.5271  0.8941  0.8941  0.6721  0.6721
  1.2390  1.1294  1.1294  1.1509  1.1509  1.1139  0.7485  0.8271  0.8271  0.8925
  0.8925  0.8743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.99593532
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.37111202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91952386
  PAW double counting   =     28751.85368947   -28818.02124701
  entropy T*S    EENTRO =        -0.18727439
  eigenvalues    EBANDS =     -4124.72594897
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58323533 eV

  energy without entropy =     -627.39596094  energy(sigma->0) =     -627.48959814


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.6620: real time      0.6702
    SETDIJ:  cpu time      0.0151: real time      0.0153
     EDDAV:  cpu time     52.1394: real time     52.6646
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      3.7326: real time      3.7621
    MIXING:  cpu time      0.0584: real time      0.0593
    --------------------------------------------
      LOOP:  cpu time     56.6124: real time     57.1764

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.3041816E-05  (-0.3143706E-09)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221934      1.543917     -3.912043 electrons x Angstroem
 Tr[quadrupol]     -5659.433319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514778 eV
 added-field ion interaction         57.887892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35154E-05    rms(broyden)= 0.35154E-05
  rms(prec ) = 0.44146E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7186
 32.9025 12.6065  9.5415  7.1750  5.3034  3.6454  3.0647  2.4607  2.3774  0.0358
  2.1706  2.0537  2.0537  0.1902  0.1902  0.1932  1.6408  1.6408  1.7254  1.7254
  1.6888  1.5517  1.5517  1.3291  1.3291  0.5307  0.8892  0.8892  1.2379  1.2379
  1.2595  0.6790  0.6790  1.1293  1.1293  0.8026  0.8026  0.7567  0.9130  0.9130
  0.8742  0.9248  1.1034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.99515947
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.36985549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91952144
  PAW double counting   =     28751.85344371   -28818.02100026
  entropy T*S    EENTRO =        -0.18727701
  eigenvalues    EBANDS =     -4124.72642256
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58323229 eV

  energy without entropy =     -627.39595528  energy(sigma->0) =     -627.48959379


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.6638: real time      0.6691
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     52.5743: real time     53.1047
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time     53.2429: real time     53.7785

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.2497109E-06  (-0.3687604E-09)
 number of electron     319.9999994 magnetization 
 augmentation part        9.2969523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.221929      1.543913     -3.912034 electrons x Angstroem
 Tr[quadrupol]     -5659.432087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.514775 eV
 added-field ion interaction         57.887759 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.99502826
  Ewald energy   TEWEN  =    259098.87269655
  -Hartree energ DENC   =   -270391.36587233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.91951571
  PAW double counting   =     28751.85450529   -28818.02206089
  entropy T*S    EENTRO =        -0.18727789
  eigenvalues    EBANDS =     -4124.73026860
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -627.58323204 eV

  energy without entropy =     -627.39595415  energy(sigma->0) =     -627.48959310


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.1790       2 -63.7692       3 -61.7654       4 -57.1544       5 -58.5616
       6 -57.1544       7 -59.5690       8 -57.1083       9 -58.5616      10 -58.5616
      11 -63.7692      12 -58.5616      13 -60.7300      14 -60.7300      15 -63.1790
      16 -59.5690      17 -61.7654      18 -59.5690      19 -61.7654      20 -61.7654
      21 -57.1083      22 -59.5690      23 -63.7692      24 -57.1083      25 -63.1790
      26 -57.1083      27 -63.1790      28 -60.7300      29 -57.1544      30 -57.1544
      31 -60.7300      32 -63.7692      33 -41.4381      34 -47.9932      35 -42.7438
      36 -44.9477      37 -47.4652      38 -40.9398      39 -43.7813      40 -45.9342
      41 -47.4652      42 -44.9477      43 -47.4652      44 -44.9477      45 -42.7438
      46 -47.9932      47 -40.9398      48 -45.9342      49 -47.4652      50 -40.9398
      51 -42.7438      52 -42.7438      53 -43.7813      54 -41.4381      55 -43.7813
      56 -41.4381      57 -44.9477      58 -47.9932      59 -41.4381      60 -43.7813
      61 -47.9932      62 -45.9342      63 -40.9398      64 -45.9342      65 -77.2475
      66 -76.6549      67 -77.2475      68 -77.2475      69 -77.2475      70 -76.6549
      71 -74.3074      72 -72.1438      73 -75.3508      74 -70.6941      75 -70.6941
      76 -70.7422      77 -70.7422      78 -70.7422      79 -70.7422      80 -70.6941
      81 -70.6941      82 -72.1438      83 -72.1438      84 -73.1496      85 -73.1496
      86 -73.1496      87 -73.1496      88 -72.1438      89 -76.6549      90 -74.3074
      91 -74.3074      92 -75.3508      93 -75.3508      94 -75.3508      95 -74.3074
      96 -76.6549
 
 
 
 E-fermi :  -5.2255     XC(G=0):  -2.1394     alpha+bet : -1.1262

 Fermi energy:        -5.2255188786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4592      2.00000
      2     -26.4236      2.00000
      3     -26.4236      2.00000
      4     -26.3916      2.00000
      5     -25.8127      2.00000
      6     -25.7818      2.00000
      7     -25.7818      2.00000
      8     -25.7486      2.00000
      9     -24.5161      2.00000
     10     -24.4834      2.00000
     11     -24.4834      2.00000
     12     -24.4508      2.00000
     13     -23.4686      2.00000
     14     -23.4363      2.00000
     15     -23.4363      2.00000
     16     -23.4034      2.00000
     17     -22.3141      2.00000
     18     -22.2815      2.00000
     19     -22.2815      2.00000
     20     -22.2488      2.00000
     21     -21.2987      2.00000
     22     -21.2666      2.00000
     23     -21.2666      2.00000
     24     -21.2335      2.00000
     25     -19.9101      2.00000
     26     -19.8686      2.00000
     27     -19.8686      2.00000
     28     -19.8424      2.00000
     29     -19.7917      2.00000
     30     -19.7753      2.00000
     31     -19.7752      2.00000
     32     -19.7413      2.00000
     33     -18.1902      2.00000
     34     -18.1856      2.00000
     35     -18.1844      2.00000
     36     -18.1844      2.00000
     37     -17.6479      2.00000
     38     -17.6479      2.00000
     39     -17.6363      2.00000
     40     -17.6356      2.00000
     41     -16.3983      2.00000
     42     -16.3973      2.00000
     43     -16.3973      2.00000
     44     -16.3573      2.00000
     45     -15.4117      2.00000
     46     -15.4087      2.00000
     47     -15.4087      2.00000
     48     -15.3657      2.00000
     49     -14.2500      2.00000
     50     -14.2495      2.00000
     51     -14.2495      2.00000
     52     -14.2056      2.00000
     53     -13.2188      2.00000
     54     -13.2188      2.00000
     55     -13.2188      2.00000
     56     -13.1766      2.00000
     57     -12.8284      2.00000
     58     -12.7543      2.00000
     59     -12.7543      2.00000
     60     -12.7223      2.00000
     61     -12.6585      2.00000
     62     -12.5927      2.00000
     63     -12.5031      2.00000
     64     -12.4403      2.00000
     65     -12.4403      2.00000
     66     -12.3737      2.00000
     67     -12.3737      2.00000
     68     -12.0911      2.00000
     69     -12.0753      2.00000
     70     -12.0012      2.00000
     71     -12.0012      2.00000
     72     -11.9326      2.00000
     73     -11.8931      2.00000
     74     -11.8889      2.00000
     75     -11.8889      2.00000
     76     -11.8636      2.00000
     77     -11.8377      2.00000
     78     -11.7561      2.00000
     79     -11.7068      2.00000
     80     -11.7068      2.00000
     81     -11.6691      2.00000
     82     -11.6691      2.00000
     83     -11.6675      2.00000
     84     -11.4301      2.00000
     85     -11.4081      2.00000
     86     -11.4070      2.00000
     87     -11.4070      2.00000
     88     -11.3690      2.00000
     89     -10.8271      2.00000
     90     -10.6981      2.00000
     91     -10.6981      2.00000
     92     -10.6051      2.00000
     93     -10.5898      2.00000
     94     -10.5670      2.00000
     95     -10.4532      2.00000
     96     -10.4259      2.00000
     97     -10.4259      2.00000
     98     -10.4080      2.00000
     99     -10.4080      2.00000
    100     -10.1147      2.00000
    101      -9.7819      2.00000
    102      -9.6638      2.00000
    103      -9.6638      2.00000
    104      -9.5684      2.00000
    105      -9.5310      2.00000
    106      -9.4985      2.00000
    107      -9.3781      2.00000
    108      -9.3714      2.00000
    109      -9.3714      2.00000
    110      -9.3568      2.00000
    111      -9.3568      2.00000
    112      -9.0740      2.00000
    113      -8.6203      2.00000
    114      -8.4832      2.00000
    115      -8.4832      2.00000
    116      -8.3860      2.00000
    117      -8.3731      2.00000
    118      -8.3429      2.00000
    119      -8.2437      2.00000
    120      -8.2179      2.00000
    121      -8.2179      2.00000
    122      -8.2026      2.00000
    123      -8.2026      2.00000
    124      -7.9147      2.00000
    125      -7.6348      2.00000
    126      -7.5544      2.00000
    127      -7.5544      2.00000
    128      -7.4404      2.00000
    129      -7.4346      2.00000
    130      -7.3028      2.00000
    131      -7.2153      2.00000
    132      -7.2153      2.00000
    133      -7.1884      2.00000
    134      -7.1789      2.00000
    135      -7.1789      2.00000
    136      -6.9086      2.00000
    137      -6.2118      2.00000
    138      -6.1314      2.00000
    139      -6.1314      2.00000
    140      -6.0865      2.00000
    141      -6.0057      2.00000
    142      -5.8978      2.00000
    143      -5.8580      2.00000
    144      -5.8361      2.00000
    145      -5.8361      2.00000
    146      -5.7560      2.00000
    147      -5.7560      2.00000
    148      -5.7125      2.00000
    149      -5.6775      2.00000
    150      -5.6775      2.00000
    151      -5.5943      2.00000
    152      -5.4486      1.99839
    153      -5.4324      1.99656
    154      -5.3952      1.98357
    155      -5.3952      1.98357
    156      -5.3546      1.93213
    157      -5.3321      1.86822
    158      -5.3321      1.86822
    159      -5.3320      1.86789
    160      -5.2616      1.38998
    161      -5.2592      1.36594
    162      -5.0496      0.01285
    163      -5.0496      0.01285
    164      -4.7901      0.00000
    165      -4.6916      0.00000
    166      -4.5703      0.00000
    167      -4.5703      0.00000
    168      -4.5525      0.00000
    169      -4.5519      0.00000
    170      -4.1177      0.00000
    171      -3.9632      0.00000
    172      -3.9493      0.00000
    173      -3.9493      0.00000
    174      -3.9155      0.00000
    175      -3.8311      0.00000
    176      -3.8311      0.00000
    177      -3.7230      0.00000
    178      -3.6559      0.00000
    179      -3.6384      0.00000
    180      -3.4446      0.00000
    181      -3.4446      0.00000
    182      -3.3305      0.00000
    183      -3.0723      0.00000
    184      -3.0723      0.00000
    185      -3.0583      0.00000
    186      -2.9539      0.00000
    187      -2.7455      0.00000
    188      -2.6820      0.00000
    189      -2.5801      0.00000
    190      -2.5801      0.00000
    191      -2.5448      0.00000
    192      -2.5448      0.00000
    193      -2.4362      0.00000
    194      -2.4362      0.00000
    195      -2.4202      0.00000
    196      -2.4126      0.00000
    197      -2.3553      0.00000
    198      -2.3553      0.00000
    199      -2.3380      0.00000
    200      -2.1554      0.00000
    201      -2.1188      0.00000
    202      -2.1188      0.00000
    203      -2.0006      0.00000
    204      -2.0006      0.00000
    205      -1.9198      0.00000
    206      -1.9198      0.00000
    207      -1.7978      0.00000
    208      -1.7121      0.00000
    209      -1.7068      0.00000
    210      -1.6113      0.00000
    211      -1.6113      0.00000
    212      -1.5411      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4573      2.00000
      2     -26.4339      2.00000
      3     -26.4137      2.00000
      4     -26.3932      2.00000
      5     -25.8114      2.00000
      6     -25.7919      2.00000
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      8     -25.7502      2.00000
      9     -24.5145      2.00000
     10     -24.4935      2.00000
     11     -24.4733      2.00000
     12     -24.4524      2.00000
     13     -23.4670      2.00000
     14     -23.4464      2.00000
     15     -23.4261      2.00000
     16     -23.4050      2.00000
     17     -22.3125      2.00000
     18     -22.2916      2.00000
     19     -22.2714      2.00000
     20     -22.2504      2.00000
     21     -21.2972      2.00000
     22     -21.2767      2.00000
     23     -21.2563      2.00000
     24     -21.2351      2.00000
     25     -19.9074      2.00000
     26     -19.8784      2.00000
     27     -19.8605      2.00000
     28     -19.8438      2.00000
     29     -19.7918      2.00000
     30     -19.7839      2.00000
     31     -19.7647      2.00000
     32     -19.7427      2.00000
     33     -18.1898      2.00000
     34     -18.1856      2.00000
     35     -18.1854      2.00000
     36     -18.1840      2.00000
     37     -17.6474      2.00000
     38     -17.6461      2.00000
     39     -17.6376      2.00000
     40     -17.6365      2.00000
     41     -16.4029      2.00000
     42     -16.3996      2.00000
     43     -16.3880      2.00000
     44     -16.3598      2.00000
     45     -15.4154      2.00000
     46     -15.4130      2.00000
     47     -15.3983      2.00000
     48     -15.3682      2.00000
     49     -14.2556      2.00000
     50     -14.2515      2.00000
     51     -14.2393      2.00000
     52     -14.2084      2.00000
     53     -13.2246      2.00000
     54     -13.2203      2.00000
     55     -13.2089      2.00000
     56     -13.1793      2.00000
     57     -12.8210      2.00000
     58     -12.7771      2.00000
     59     -12.7254      2.00000
     60     -12.7078      2.00000
     61     -12.6506      2.00000
     62     -12.5912      2.00000
     63     -12.4913      2.00000
     64     -12.4720      2.00000
     65     -12.4687      2.00000
     66     -12.4276      2.00000
     67     -12.2853      2.00000
     68     -12.0958      2.00000
     69     -12.0924      2.00000
     70     -12.0437      2.00000
     71     -11.9631      2.00000
     72     -11.9230      2.00000
     73     -11.8959      2.00000
     74     -11.8945      2.00000
     75     -11.8773      2.00000
     76     -11.8726      2.00000
     77     -11.8410      2.00000
     78     -11.7867      2.00000
     79     -11.7499      2.00000
     80     -11.6950      2.00000
     81     -11.6614      2.00000
     82     -11.6517      2.00000
     83     -11.6168      2.00000
     84     -11.4417      2.00000
     85     -11.4132      2.00000
     86     -11.4095      2.00000
     87     -11.3974      2.00000
     88     -11.3711      2.00000
     89     -10.8197      2.00000
     90     -10.7313      2.00000
     91     -10.6666      2.00000
     92     -10.6005      2.00000
     93     -10.5989      2.00000
     94     -10.5528      2.00000
     95     -10.4885      2.00000
     96     -10.4512      2.00000
     97     -10.4459      2.00000
     98     -10.4126      2.00000
     99     -10.3223      2.00000
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    102      -9.6977      2.00000
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    104      -9.5631      2.00000
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    106      -9.4812      2.00000
    107      -9.4482      2.00000
    108      -9.3857      2.00000
    109      -9.3717      2.00000
    110      -9.3465      2.00000
    111      -9.2801      2.00000
    112      -9.0888      2.00000
    113      -8.6132      2.00000
    114      -8.5197      2.00000
    115      -8.4488      2.00000
    116      -8.3822      2.00000
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    118      -8.3335      2.00000
    119      -8.2809      2.00000
    120      -8.2423      2.00000
    121      -8.2362      2.00000
    122      -8.2037      2.00000
    123      -8.1188      2.00000
    124      -7.9295      2.00000
    125      -7.6316      2.00000
    126      -7.5794      2.00000
    127      -7.5269      2.00000
    128      -7.4449      2.00000
    129      -7.4338      2.00000
    130      -7.3002      2.00000
    131      -7.2919      2.00000
    132      -7.2060      2.00000
    133      -7.1829      2.00000
    134      -7.1654      2.00000
    135      -7.1207      2.00000
    136      -6.9237      2.00000
    137      -6.2050      2.00000
    138      -6.1445      2.00000
    139      -6.1168      2.00000
    140      -6.0893      2.00000
    141      -5.9929      2.00000
    142      -5.8955      2.00000
    143      -5.8627      2.00000
    144      -5.8560      2.00000
    145      -5.8428      2.00000
    146      -5.8356      2.00000
    147      -5.7126      2.00000
    148      -5.7039      2.00000
    149      -5.6876      2.00000
    150      -5.6205      2.00000
    151      -5.6005      2.00000
    152      -5.4589      1.99903
    153      -5.4312      1.99637
    154      -5.4126      1.99184
    155      -5.3740      1.96428
    156      -5.3591      1.94103
    157      -5.3371      1.88536
    158      -5.3266      1.84709
    159      -5.3195      1.81596
    160      -5.2677      1.44908
    161      -5.2287      1.03641
    162      -5.0970      0.06911
    163      -4.9844      0.00065
    164      -4.8323      0.00000
    165      -4.7211      0.00000
    166      -4.6584      0.00000
    167      -4.5702      0.00000
    168      -4.5572      0.00000
    169      -4.4838      0.00000
    170      -4.0744      0.00000
    171      -3.9876      0.00000
    172      -3.9119      0.00000
    173      -3.9056      0.00000
    174      -3.8934      0.00000
    175      -3.8614      0.00000
    176      -3.7852      0.00000
    177      -3.6822      0.00000
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    179      -3.6264      0.00000
    180      -3.5673      0.00000
    181      -3.4317      0.00000
    182      -3.2587      0.00000
    183      -3.2320      0.00000
    184      -3.1522      0.00000
    185      -2.9125      0.00000
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    187      -2.7220      0.00000
    188      -2.6954      0.00000
    189      -2.6087      0.00000
    190      -2.5972      0.00000
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    194      -2.5050      0.00000
    195      -2.4383      0.00000
    196      -2.4089      0.00000
    197      -2.4043      0.00000
    198      -2.3511      0.00000
    199      -2.3427      0.00000
    200      -2.3191      0.00000
    201      -2.2129      0.00000
    202      -2.1656      0.00000
    203      -2.0999      0.00000
    204      -2.0014      0.00000
    205      -1.9203      0.00000
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    207      -1.7794      0.00000
    208      -1.7728      0.00000
    209      -1.7357      0.00000
    210      -1.6516      0.00000
    211      -1.5779      0.00000
    212      -1.5130      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4518      2.00000
      2     -26.4436      2.00000
      3     -26.4049      2.00000
      4     -26.3978      2.00000
      5     -25.8073      2.00000
      6     -25.8006      2.00000
      7     -25.7622      2.00000
      8     -25.7549      2.00000
      9     -24.5099      2.00000
     10     -24.5027      2.00000
     11     -24.4642      2.00000
     12     -24.4570      2.00000
     13     -23.4625      2.00000
     14     -23.4555      2.00000
     15     -23.4169      2.00000
     16     -23.4096      2.00000
     17     -22.3079      2.00000
     18     -22.3007      2.00000
     19     -22.2622      2.00000
     20     -22.2550      2.00000
     21     -21.2928      2.00000
     22     -21.2857      2.00000
     23     -21.2471      2.00000
     24     -21.2398      2.00000
     25     -19.8998      2.00000
     26     -19.8894      2.00000
     27     -19.8536      2.00000
     28     -19.8479      2.00000
     29     -19.7913      2.00000
     30     -19.7892      2.00000
     31     -19.7548      2.00000
     32     -19.7472      2.00000
     33     -18.1888      2.00000
     34     -18.1873      2.00000
     35     -18.1849      2.00000
     36     -18.1843      2.00000
     37     -17.6446      2.00000
     38     -17.6427      2.00000
     39     -17.6408      2.00000
     40     -17.6391      2.00000
     41     -16.4043      2.00000
     42     -16.4024      2.00000
     43     -16.3771      2.00000
     44     -16.3669      2.00000
     45     -15.4174      2.00000
     46     -15.4158      2.00000
     47     -15.3863      2.00000
     48     -15.3756      2.00000
     49     -14.2569      2.00000
     50     -14.2547      2.00000
     51     -14.2273      2.00000
     52     -14.2161      2.00000
     53     -13.2258      2.00000
     54     -13.2235      2.00000
     55     -13.1973      2.00000
     56     -13.1866      2.00000
     57     -12.8059      2.00000
     58     -12.7924      2.00000
     59     -12.6983      2.00000
     60     -12.6884      2.00000
     61     -12.6194      2.00000
     62     -12.5712      2.00000
     63     -12.5567      2.00000
     64     -12.5194      2.00000
     65     -12.4640      2.00000
     66     -12.4389      2.00000
     67     -12.2059      2.00000
     68     -12.1392      2.00000
     69     -12.0982      2.00000
     70     -12.0810      2.00000
     71     -11.9290      2.00000
     72     -11.9005      2.00000
     73     -11.8977      2.00000
     74     -11.8960      2.00000
     75     -11.8931      2.00000
     76     -11.8637      2.00000
     77     -11.8508      2.00000
     78     -11.8502      2.00000
     79     -11.7348      2.00000
     80     -11.7159      2.00000
     81     -11.6496      2.00000
     82     -11.6441      2.00000
     83     -11.5378      2.00000
     84     -11.4776      2.00000
     85     -11.4147      2.00000
     86     -11.4127      2.00000
     87     -11.3867      2.00000
     88     -11.3774      2.00000
     89     -10.7979      2.00000
     90     -10.7659      2.00000
     91     -10.6383      2.00000
     92     -10.6156      2.00000
     93     -10.5839      2.00000
     94     -10.5484      2.00000
     95     -10.5232      2.00000
     96     -10.4865      2.00000
     97     -10.4294      2.00000
     98     -10.4153      2.00000
     99     -10.2407      2.00000
    100     -10.1739      2.00000
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    110      -9.3466      2.00000
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    114      -8.5577      2.00000
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    150      -5.6176      2.00000
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    152      -5.4922      1.99984
    153      -5.4280      1.99581
    154      -5.4224      1.99465
    155      -5.3686      1.95697
    156      -5.3663      1.95354
    157      -5.3164      1.80114
    158      -5.3152      1.79538
    159      -5.3124      1.78102
    160      -5.2865      1.61124
    161      -5.1653      0.39439
    162      -5.1264      0.16117
    163      -4.9005      0.00000
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    171      -3.9865      0.00000
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    180      -3.4292      0.00000
    181      -3.3830      0.00000
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    183      -3.2945      0.00000
    184      -3.1193      0.00000
    185      -3.0685      0.00000
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    187      -2.8222      0.00000
    188      -2.6957      0.00000
    189      -2.6659      0.00000
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    202      -2.1834      0.00000
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    205      -1.9834      0.00000
    206      -1.9091      0.00000
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    209      -1.6970      0.00000
    210      -1.6944      0.00000
    211      -1.6253      0.00000
    212      -1.4866      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4574      2.00000
      2     -26.4342      2.00000
      3     -26.4134      2.00000
      4     -26.3931      2.00000
      5     -25.8113      2.00000
      6     -25.7916      2.00000
      7     -25.7717      2.00000
      8     -25.7503      2.00000
      9     -24.5145      2.00000
     10     -24.4935      2.00000
     11     -24.4733      2.00000
     12     -24.4524      2.00000
     13     -23.4670      2.00000
     14     -23.4463      2.00000
     15     -23.4262      2.00000
     16     -23.4050      2.00000
     17     -22.3125      2.00000
     18     -22.2916      2.00000
     19     -22.2714      2.00000
     20     -22.2504      2.00000
     21     -21.2972      2.00000
     22     -21.2766      2.00000
     23     -21.2564      2.00000
     24     -21.2351      2.00000
     25     -19.9078      2.00000
     26     -19.8799      2.00000
     27     -19.8590      2.00000
     28     -19.8434      2.00000
     29     -19.7913      2.00000
     30     -19.7822      2.00000
     31     -19.7665      2.00000
     32     -19.7433      2.00000
     33     -18.1897      2.00000
     34     -18.1854      2.00000
     35     -18.1854      2.00000
     36     -18.1840      2.00000
     37     -17.6471      2.00000
     38     -17.6465      2.00000
     39     -17.6375      2.00000
     40     -17.6367      2.00000
     41     -16.4020      2.00000
     42     -16.3992      2.00000
     43     -16.3888      2.00000
     44     -16.3601      2.00000
     45     -15.4141      2.00000
     46     -15.4126      2.00000
     47     -15.3995      2.00000
     48     -15.3686      2.00000
     49     -14.2544      2.00000
     50     -14.2511      2.00000
     51     -14.2405      2.00000
     52     -14.2088      2.00000
     53     -13.2233      2.00000
     54     -13.2198      2.00000
     55     -13.2103      2.00000
     56     -13.1797      2.00000
     57     -12.8267      2.00000
     58     -12.7859      2.00000
     59     -12.7196      2.00000
     60     -12.7090      2.00000
     61     -12.6482      2.00000
     62     -12.5934      2.00000
     63     -12.4902      2.00000
     64     -12.4813      2.00000
     65     -12.4699      2.00000
     66     -12.4207      2.00000
     67     -12.2839      2.00000
     68     -12.0908      2.00000
     69     -12.0869      2.00000
     70     -12.0309      2.00000
     71     -11.9671      2.00000
     72     -11.9231      2.00000
     73     -11.8951      2.00000
     74     -11.8942      2.00000
     75     -11.8784      2.00000
     76     -11.8724      2.00000
     77     -11.8413      2.00000
     78     -11.7823      2.00000
     79     -11.7492      2.00000
     80     -11.6877      2.00000
     81     -11.6648      2.00000
     82     -11.6581      2.00000
     83     -11.6255      2.00000
     84     -11.4446      2.00000
     85     -11.4114      2.00000
     86     -11.4089      2.00000
     87     -11.3991      2.00000
     88     -11.3717      2.00000
     89     -10.8192      2.00000
     90     -10.7331      2.00000
     91     -10.6646      2.00000
     92     -10.6008      2.00000
     93     -10.5959      2.00000
     94     -10.5560      2.00000
     95     -10.4878      2.00000
     96     -10.4521      2.00000
     97     -10.4456      2.00000
     98     -10.4095      2.00000
     99     -10.3261      2.00000
    100     -10.1307      2.00000
    101      -9.7751      2.00000
    102      -9.6979      2.00000
    103      -9.6291      2.00000
    104      -9.5631      2.00000
    105      -9.5436      2.00000
    106      -9.4833      2.00000
    107      -9.4460      2.00000
    108      -9.3847      2.00000
    109      -9.3722      2.00000
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    111      -9.2850      2.00000
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    115      -8.4470      2.00000
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    121      -8.2361      2.00000
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    123      -8.1232      2.00000
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    125      -7.6304      2.00000
    126      -7.5802      2.00000
    127      -7.5249      2.00000
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    130      -7.2966      2.00000
    131      -7.2924      2.00000
    132      -7.2038      2.00000
    133      -7.1839      2.00000
    134      -7.1667      2.00000
    135      -7.1260      2.00000
    136      -6.9249      2.00000
    137      -6.2049      2.00000
    138      -6.1504      2.00000
    139      -6.1123      2.00000
    140      -6.0864      2.00000
    141      -6.0018      2.00000
    142      -5.8978      2.00000
    143      -5.8805      2.00000
    144      -5.8541      2.00000
    145      -5.8475      2.00000
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    150      -5.6245      2.00000
    151      -5.5988      2.00000
    152      -5.4637      1.99925
    153      -5.4314      1.99640
    154      -5.4117      1.99154
    155      -5.3714      1.96094
    156      -5.3516      1.92546
    157      -5.3340      1.87514
    158      -5.3325      1.86974
    159      -5.3302      1.86107
    160      -5.2711      1.48117
    161      -5.2355      1.11279
    162      -5.0951      0.06505
    163      -4.9870      0.00074
    164      -4.8141      0.00000
    165      -4.7299      0.00000
    166      -4.6661      0.00000
    167      -4.5437      0.00000
    168      -4.5213      0.00000
    169      -4.4972      0.00000
    170      -4.0793      0.00000
    171      -4.0168      0.00000
    172      -3.9124      0.00000
    173      -3.9098      0.00000
    174      -3.8952      0.00000
    175      -3.8778      0.00000
    176      -3.7792      0.00000
    177      -3.6898      0.00000
    178      -3.6834      0.00000
    179      -3.6665      0.00000
    180      -3.6417      0.00000
    181      -3.2867      0.00000
    182      -3.2706      0.00000
    183      -3.1138      0.00000
    184      -3.0640      0.00000
    185      -3.0015      0.00000
    186      -2.9161      0.00000
    187      -2.9156      0.00000
    188      -2.8273      0.00000
    189      -2.7203      0.00000
    190      -2.6385      0.00000
    191      -2.5682      0.00000
    192      -2.5639      0.00000
    193      -2.5220      0.00000
    194      -2.4348      0.00000
    195      -2.4060      0.00000
    196      -2.3792      0.00000
    197      -2.3479      0.00000
    198      -2.3451      0.00000
    199      -2.1840      0.00000
    200      -2.1659      0.00000
    201      -2.0626      0.00000
    202      -1.9939      0.00000
    203      -1.9624      0.00000
    204      -1.8853      0.00000
    205      -1.8549      0.00000
    206      -1.8197      0.00000
    207      -1.7784      0.00000
    208      -1.7471      0.00000
    209      -1.7192      0.00000
    210      -1.6384      0.00000
    211      -1.6373      0.00000
    212      -1.5196      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4528      2.00000
      2     -26.4429      2.00000
      3     -26.4041      2.00000
      4     -26.3982      2.00000
      5     -25.8067      2.00000
      6     -25.8009      2.00000
      7     -25.7625      2.00000
      8     -25.7548      2.00000
      9     -24.5100      2.00000
     10     -24.5025      2.00000
     11     -24.4641      2.00000
     12     -24.4571      2.00000
     13     -23.4625      2.00000
     14     -23.4555      2.00000
     15     -23.4169      2.00000
     16     -23.4097      2.00000
     17     -22.3079      2.00000
     18     -22.3006      2.00000
     19     -22.2622      2.00000
     20     -22.2551      2.00000
     21     -21.2926      2.00000
     22     -21.2858      2.00000
     23     -21.2472      2.00000
     24     -21.2398      2.00000
     25     -19.9038      2.00000
     26     -19.8868      2.00000
     27     -19.8503      2.00000
     28     -19.8490      2.00000
     29     -19.7920      2.00000
     30     -19.7869      2.00000
     31     -19.7584      2.00000
     32     -19.7461      2.00000
     33     -18.1888      2.00000
     34     -18.1870      2.00000
     35     -18.1851      2.00000
     36     -18.1840      2.00000
     37     -17.6497      2.00000
     38     -17.6478      2.00000
     39     -17.6353      2.00000
     40     -17.6347      2.00000
     41     -16.4106      2.00000
     42     -16.3946      2.00000
     43     -16.3836      2.00000
     44     -16.3614      2.00000
     45     -15.4238      2.00000
     46     -15.4075      2.00000
     47     -15.3933      2.00000
     48     -15.3703      2.00000
     49     -14.2635      2.00000
     50     -14.2462      2.00000
     51     -14.2344      2.00000
     52     -14.2105      2.00000
     53     -13.2322      2.00000
     54     -13.2151      2.00000
     55     -13.2044      2.00000
     56     -13.1813      2.00000
     57     -12.8081      2.00000
     58     -12.8060      2.00000
     59     -12.7019      2.00000
     60     -12.6941      2.00000
     61     -12.6158      2.00000
     62     -12.6101      2.00000
     63     -12.5416      2.00000
     64     -12.5189      2.00000
     65     -12.4777      2.00000
     66     -12.3989      2.00000
     67     -12.2018      2.00000
     68     -12.1383      2.00000
     69     -12.0753      2.00000
     70     -12.0742      2.00000
     71     -11.9346      2.00000
     72     -11.9050      2.00000
     73     -11.8919      2.00000
     74     -11.8903      2.00000
     75     -11.8845      2.00000
     76     -11.8715      2.00000
     77     -11.8517      2.00000
     78     -11.8438      2.00000
     79     -11.7468      2.00000
     80     -11.7033      2.00000
     81     -11.6723      2.00000
     82     -11.6352      2.00000
     83     -11.5440      2.00000
     84     -11.4833      2.00000
     85     -11.4201      2.00000
     86     -11.4047      2.00000
     87     -11.3929      2.00000
     88     -11.3733      2.00000
     89     -10.7905      2.00000
     90     -10.7733      2.00000
     91     -10.6428      2.00000
     92     -10.5873      2.00000
     93     -10.5778      2.00000
     94     -10.5735      2.00000
     95     -10.5476      2.00000
     96     -10.4634      2.00000
     97     -10.4602      2.00000
     98     -10.3864      2.00000
     99     -10.2418      2.00000
    100     -10.1760      2.00000
    101      -9.7491      2.00000
    102      -9.7382      2.00000
    103      -9.6060      2.00000
    104      -9.5490      2.00000
    105      -9.5389      2.00000
    106      -9.5088      2.00000
    107      -9.4870      2.00000
    108      -9.3948      2.00000
    109      -9.3872      2.00000
    110      -9.3228      2.00000
    111      -9.2003      2.00000
    112      -9.1345      2.00000
    113      -8.5830      2.00000
    114      -8.5643      2.00000
    115      -8.4227      2.00000
    116      -8.3678      2.00000
    117      -8.3611      2.00000
    118      -8.3546      2.00000
    119      -8.3367      2.00000
    120      -8.2529      2.00000
    121      -8.2510      2.00000
    122      -8.1784      2.00000
    123      -8.0399      2.00000
    124      -7.9749      2.00000
    125      -7.6111      2.00000
    126      -7.6091      2.00000
    127      -7.5061      2.00000
    128      -7.4509      2.00000
    129      -7.4060      2.00000
    130      -7.3675      2.00000
    131      -7.2921      2.00000
    132      -7.2155      2.00000
    133      -7.1975      2.00000
    134      -7.1432      2.00000
    135      -7.0381      2.00000
    136      -6.9705      2.00000
    137      -6.1805      2.00000
    138      -6.1728      2.00000
    139      -6.1138      2.00000
    140      -6.0733      2.00000
    141      -5.9881      2.00000
    142      -5.9127      2.00000
    143      -5.9068      2.00000
    144      -5.8573      2.00000
    145      -5.8534      2.00000
    146      -5.8055      2.00000
    147      -5.7398      2.00000
    148      -5.7003      2.00000
    149      -5.6422      2.00000
    150      -5.6163      2.00000
    151      -5.5705      2.00000
    152      -5.4925      1.99984
    153      -5.4278      1.99576
    154      -5.4229      1.99475
    155      -5.3602      1.94314
    156      -5.3523      1.92703
    157      -5.3320      1.86780
    158      -5.3200      1.81844
    159      -5.3176      1.80723
    160      -5.2937      1.66539
    161      -5.1785      0.50616
    162      -5.1764      0.48708
    163      -4.9764      0.00043
    164      -4.7627      0.00000
    165      -4.6959      0.00000
    166      -4.6832      0.00000
    167      -4.5784      0.00000
    168      -4.5481      0.00000
    169      -4.5338      0.00000
    170      -4.0281      0.00000
    171      -3.9842      0.00000
    172      -3.9509      0.00000
    173      -3.9279      0.00000
    174      -3.8617      0.00000
    175      -3.8575      0.00000
    176      -3.7420      0.00000
    177      -3.6622      0.00000
    178      -3.6459      0.00000
    179      -3.6366      0.00000
    180      -3.6147      0.00000
    181      -3.3911      0.00000
    182      -3.3276      0.00000
    183      -3.2530      0.00000
    184      -3.1578      0.00000
    185      -2.8984      0.00000
    186      -2.8851      0.00000
    187      -2.6889      0.00000
    188      -2.6730      0.00000
    189      -2.6642      0.00000
    190      -2.6539      0.00000
    191      -2.6397      0.00000
    192      -2.6156      0.00000
    193      -2.5641      0.00000
    194      -2.5432      0.00000
    195      -2.4136      0.00000
    196      -2.3966      0.00000
    197      -2.3564      0.00000
    198      -2.3269      0.00000
    199      -2.2819      0.00000
    200      -2.2758      0.00000
    201      -2.2112      0.00000
    202      -2.1970      0.00000
    203      -2.1064      0.00000
    204      -2.0302      0.00000
    205      -1.9805      0.00000
    206      -1.9086      0.00000
    207      -1.7322      0.00000
    208      -1.7078      0.00000
    209      -1.7022      0.00000
    210      -1.6379      0.00000
    211      -1.6301      0.00000
    212      -1.5853      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4503      2.00000
      2     -26.4451      2.00000
      3     -26.4057      2.00000
      4     -26.3970      2.00000
      5     -25.8080      2.00000
      6     -25.7999      2.00000
      7     -25.7620      2.00000
      8     -25.7551      2.00000
      9     -24.5097      2.00000
     10     -24.5028      2.00000
     11     -24.4644      2.00000
     12     -24.4568      2.00000
     13     -23.4626      2.00000
     14     -23.4554      2.00000
     15     -23.4170      2.00000
     16     -23.4096      2.00000
     17     -22.3078      2.00000
     18     -22.3008      2.00000
     19     -22.2624      2.00000
     20     -22.2549      2.00000
     21     -21.2930      2.00000
     22     -21.2855      2.00000
     23     -21.2471      2.00000
     24     -21.2398      2.00000
     25     -19.8950      2.00000
     26     -19.8942      2.00000
     27     -19.8566      2.00000
     28     -19.8444      2.00000
     29     -19.7976      2.00000
     30     -19.7829      2.00000
     31     -19.7516      2.00000
     32     -19.7508      2.00000
     33     -18.1886      2.00000
     34     -18.1874      2.00000
     35     -18.1847      2.00000
     36     -18.1845      2.00000
     37     -17.6493      2.00000
     38     -17.6468      2.00000
     39     -17.6360      2.00000
     40     -17.6351      2.00000
     41     -16.4138      2.00000
     42     -16.3926      2.00000
     43     -16.3766      2.00000
     44     -16.3674      2.00000
     45     -15.4277      2.00000
     46     -15.4052      2.00000
     47     -15.3853      2.00000
     48     -15.3767      2.00000
     49     -14.2668      2.00000
     50     -14.2444      2.00000
     51     -14.2263      2.00000
     52     -14.2172      2.00000
     53     -13.2354      2.00000
     54     -13.2135      2.00000
     55     -13.1966      2.00000
     56     -13.1876      2.00000
     57     -12.8158      2.00000
     58     -12.7801      2.00000
     59     -12.6916      2.00000
     60     -12.6731      2.00000
     61     -12.6108      2.00000
     62     -12.6102      2.00000
     63     -12.5725      2.00000
     64     -12.5102      2.00000
     65     -12.5005      2.00000
     66     -12.3909      2.00000
     67     -12.2096      2.00000
     68     -12.1359      2.00000
     69     -12.1131      2.00000
     70     -12.0626      2.00000
     71     -11.9183      2.00000
     72     -11.9106      2.00000
     73     -11.9066      2.00000
     74     -11.9014      2.00000
     75     -11.8849      2.00000
     76     -11.8611      2.00000
     77     -11.8536      2.00000
     78     -11.8433      2.00000
     79     -11.7347      2.00000
     80     -11.7180      2.00000
     81     -11.6700      2.00000
     82     -11.6237      2.00000
     83     -11.5386      2.00000
     84     -11.4776      2.00000
     85     -11.4234      2.00000
     86     -11.4036      2.00000
     87     -11.3855      2.00000
     88     -11.3789      2.00000
     89     -10.8080      2.00000
     90     -10.7534      2.00000
     91     -10.6241      2.00000
     92     -10.6181      2.00000
     93     -10.5888      2.00000
     94     -10.5456      2.00000
     95     -10.5421      2.00000
     96     -10.4796      2.00000
     97     -10.4645      2.00000
     98     -10.3798      2.00000
     99     -10.2424      2.00000
    100     -10.1723      2.00000
    101      -9.7722      2.00000
    102      -9.7168      2.00000
    103      -9.5850      2.00000
    104      -9.5786      2.00000
    105      -9.5513      2.00000
    106      -9.5035      2.00000
    107      -9.4624      2.00000
    108      -9.4132      2.00000
    109      -9.3887      2.00000
    110      -9.3152      2.00000
    111      -9.1995      2.00000
    112      -9.1306      2.00000
    113      -8.6019      2.00000
    114      -8.5452      2.00000
    115      -8.4019      2.00000
    116      -8.3985      2.00000
    117      -8.3744      2.00000
    118      -8.3319      2.00000
    119      -8.3271      2.00000
    120      -8.2698      2.00000
    121      -8.2531      2.00000
    122      -8.1717      2.00000
    123      -8.0398      2.00000
    124      -7.9711      2.00000
    125      -7.6361      2.00000
    126      -7.5856      2.00000
    127      -7.4865      2.00000
    128      -7.4761      2.00000
    129      -7.4165      2.00000
    130      -7.3640      2.00000
    131      -7.2724      2.00000
    132      -7.2334      2.00000
    133      -7.1999      2.00000
    134      -7.1343      2.00000
    135      -7.0373      2.00000
    136      -6.9664      2.00000
    137      -6.2052      2.00000
    138      -6.1341      2.00000
    139      -6.1107      2.00000
    140      -6.0722      2.00000
    141      -5.9637      2.00000
    142      -5.9474      2.00000
    143      -5.9187      2.00000
    144      -5.8718      2.00000
    145      -5.8502      2.00000
    146      -5.8390      2.00000
    147      -5.7338      2.00000
    148      -5.6872      2.00000
    149      -5.6472      2.00000
    150      -5.6156      2.00000
    151      -5.5348      1.99999
    152      -5.5051      1.99992
    153      -5.4285      1.99590
    154      -5.4214      1.99440
    155      -5.3673      1.95500
    156      -5.3617      1.94580
    157      -5.3239      1.83569
    158      -5.3186      1.81204
    159      -5.3107      1.77146
    160      -5.2845      1.59564
    161      -5.2214      0.95315
    162      -5.0772      0.03588
    163      -4.9466      0.00008
    164      -4.8734      0.00000
    165      -4.7175      0.00000
    166      -4.7128      0.00000
    167      -4.6323      0.00000
    168      -4.5681      0.00000
    169      -4.4038      0.00000
    170      -4.0534      0.00000
    171      -3.9967      0.00000
    172      -3.9769      0.00000
    173      -3.9139      0.00000
    174      -3.8219      0.00000
    175      -3.7420      0.00000
    176      -3.6943      0.00000
    177      -3.6772      0.00000
    178      -3.6448      0.00000
    179      -3.6323      0.00000
    180      -3.4749      0.00000
    181      -3.4362      0.00000
    182      -3.3757      0.00000
    183      -3.1629      0.00000
    184      -3.1189      0.00000
    185      -3.1026      0.00000
    186      -2.9274      0.00000
    187      -2.7852      0.00000
    188      -2.7790      0.00000
    189      -2.7271      0.00000
    190      -2.6648      0.00000
    191      -2.6075      0.00000
    192      -2.5794      0.00000
    193      -2.5687      0.00000
    194      -2.5379      0.00000
    195      -2.4520      0.00000
    196      -2.4484      0.00000
    197      -2.4045      0.00000
    198      -2.3744      0.00000
    199      -2.3634      0.00000
    200      -2.3302      0.00000
    201      -2.2256      0.00000
    202      -2.2164      0.00000
    203      -2.1970      0.00000
    204      -2.0342      0.00000
    205      -2.0185      0.00000
    206      -1.9705      0.00000
    207      -1.8465      0.00000
    208      -1.7997      0.00000
    209      -1.6854      0.00000
    210      -1.6818      0.00000
    211      -1.5712      0.00000
    212      -1.5450      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4557      2.00000
      2     -26.4351      2.00000
      3     -26.4148      2.00000
      4     -26.3925      2.00000
      5     -25.8122      2.00000
      6     -25.7913      2.00000
      7     -25.7711      2.00000
      8     -25.7503      2.00000
      9     -24.5144      2.00000
     10     -24.4937      2.00000
     11     -24.4735      2.00000
     12     -24.4522      2.00000
     13     -23.4672      2.00000
     14     -23.4464      2.00000
     15     -23.4261      2.00000
     16     -23.4049      2.00000
     17     -22.3124      2.00000
     18     -22.2917      2.00000
     19     -22.2715      2.00000
     20     -22.2502      2.00000
     21     -21.2974      2.00000
     22     -21.2766      2.00000
     23     -21.2562      2.00000
     24     -21.2351      2.00000
     25     -19.9015      2.00000
     26     -19.8831      2.00000
     27     -19.8650      2.00000
     28     -19.8411      2.00000
     29     -19.7984      2.00000
     30     -19.7788      2.00000
     31     -19.7599      2.00000
     32     -19.7455      2.00000
     33     -18.1898      2.00000
     34     -18.1860      2.00000
     35     -18.1851      2.00000
     36     -18.1844      2.00000
     37     -17.6463      2.00000
     38     -17.6439      2.00000
     39     -17.6390      2.00000
     40     -17.6380      2.00000
     41     -16.4116      2.00000
     42     -16.3922      2.00000
     43     -16.3776      2.00000
     44     -16.3691      2.00000
     45     -15.4256      2.00000
     46     -15.4045      2.00000
     47     -15.3876      2.00000
     48     -15.3774      2.00000
     49     -14.2644      2.00000
     50     -14.2443      2.00000
     51     -14.2282      2.00000
     52     -14.2180      2.00000
     53     -13.2330      2.00000
     54     -13.2136      2.00000
     55     -13.1980      2.00000
     56     -13.1886      2.00000
     57     -12.8221      2.00000
     58     -12.7575      2.00000
     59     -12.7191      2.00000
     60     -12.6699      2.00000
     61     -12.6559      2.00000
     62     -12.5505      2.00000
     63     -12.5439      2.00000
     64     -12.5387      2.00000
     65     -12.4506      2.00000
     66     -12.4096      2.00000
     67     -12.2919      2.00000
     68     -12.1242      2.00000
     69     -12.0921      2.00000
     70     -12.0386      2.00000
     71     -11.9549      2.00000
     72     -11.9290      2.00000
     73     -11.9072      2.00000
     74     -11.8868      2.00000
     75     -11.8840      2.00000
     76     -11.8656      2.00000
     77     -11.8515      2.00000
     78     -11.7863      2.00000
     79     -11.7311      2.00000
     80     -11.7168      2.00000
     81     -11.6675      2.00000
     82     -11.6290      2.00000
     83     -11.6082      2.00000
     84     -11.4369      2.00000
     85     -11.4211      2.00000
     86     -11.4037      2.00000
     87     -11.3881      2.00000
     88     -11.3785      2.00000
     89     -10.8301      2.00000
     90     -10.7169      2.00000
     91     -10.6537      2.00000
     92     -10.6121      2.00000
     93     -10.6095      2.00000
     94     -10.5044      2.00000
     95     -10.5014      2.00000
     96     -10.5001      2.00000
     97     -10.4495      2.00000
     98     -10.3922      2.00000
     99     -10.3213      2.00000
    100     -10.1277      2.00000
    101      -9.7914      2.00000
    102      -9.6832      2.00000
    103      -9.6162      2.00000
    104      -9.5723      2.00000
    105      -9.5681      2.00000
    106      -9.4529      2.00000
    107      -9.4359      2.00000
    108      -9.4267      2.00000
    109      -9.3810      2.00000
    110      -9.3254      2.00000
    111      -9.2773      2.00000
    112      -9.0861      2.00000
    113      -8.6249      2.00000
    114      -8.5059      2.00000
    115      -8.4358      2.00000
    116      -8.3924      2.00000
    117      -8.3893      2.00000
    118      -8.2920      2.00000
    119      -8.2915      2.00000
    120      -8.2885      2.00000
    121      -8.2387      2.00000
    122      -8.1839      2.00000
    123      -8.1168      2.00000
    124      -7.9270      2.00000
    125      -7.6489      2.00000
    126      -7.5628      2.00000
    127      -7.5103      2.00000
    128      -7.4679      2.00000
    129      -7.4413      2.00000
    130      -7.3031      2.00000
    131      -7.2548      2.00000
    132      -7.2413      2.00000
    133      -7.1963      2.00000
    134      -7.1422      2.00000
    135      -7.1180      2.00000
    136      -6.9209      2.00000
    137      -6.2213      2.00000
    138      -6.1075      2.00000
    139      -6.1068      2.00000
    140      -6.0881      2.00000
    141      -5.9804      2.00000
    142      -5.9318      2.00000
    143      -5.9097      2.00000
    144      -5.8793      2.00000
    145      -5.8492      2.00000
    146      -5.8178      2.00000
    147      -5.7295      2.00000
    148      -5.6866      2.00000
    149      -5.6732      2.00000
    150      -5.6015      2.00000
    151      -5.5908      2.00000
    152      -5.4608      1.99912
    153      -5.4312      1.99638
    154      -5.4115      1.99146
    155      -5.3752      1.96575
    156      -5.3693      1.95804
    157      -5.3388      1.89084
    158      -5.3183      1.81051
    159      -5.3125      1.78151
    160      -5.2617      1.39092
    161      -5.2341      1.09662
    162      -5.0024      0.00160
    163      -4.9469      0.00008
    164      -4.8870      0.00000
    165      -4.8506      0.00000
    166      -4.6897      0.00000
    167      -4.6207      0.00000
    168      -4.5774      0.00000
    169      -4.2363      0.00000
    170      -4.1890      0.00000
    171      -4.0346      0.00000
    172      -4.0312      0.00000
    173      -3.8232      0.00000
    174      -3.8125      0.00000
    175      -3.7691      0.00000
    176      -3.7136      0.00000
    177      -3.6674      0.00000
    178      -3.6610      0.00000
    179      -3.5643      0.00000
    180      -3.5377      0.00000
    181      -3.3199      0.00000
    182      -3.3176      0.00000
    183      -3.1275      0.00000
    184      -3.0876      0.00000
    185      -3.0531      0.00000
    186      -2.9740      0.00000
    187      -2.8938      0.00000
    188      -2.8570      0.00000
    189      -2.8520      0.00000
    190      -2.7820      0.00000
    191      -2.6374      0.00000
    192      -2.5791      0.00000
    193      -2.5376      0.00000
    194      -2.5173      0.00000
    195      -2.4697      0.00000
    196      -2.4240      0.00000
    197      -2.4236      0.00000
    198      -2.3474      0.00000
    199      -2.3268      0.00000
    200      -2.2796      0.00000
    201      -2.2453      0.00000
    202      -2.1648      0.00000
    203      -2.0847      0.00000
    204      -2.0617      0.00000
    205      -1.9566      0.00000
    206      -1.8084      0.00000
    207      -1.7461      0.00000
    208      -1.7435      0.00000
    209      -1.6952      0.00000
    210      -1.6850      0.00000
    211      -1.6423      0.00000
    212      -1.4987      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4582      2.00000
      2     -26.4246      2.00000
      3     -26.4241      2.00000
      4     -26.3912      2.00000
      5     -25.8132      2.00000
      6     -25.7817      2.00000
      7     -25.7813      2.00000
      8     -25.7487      2.00000
      9     -24.5160      2.00000
     10     -24.4835      2.00000
     11     -24.4835      2.00000
     12     -24.4507      2.00000
     13     -23.4687      2.00000
     14     -23.4363      2.00000
     15     -23.4362      2.00000
     16     -23.4033      2.00000
     17     -22.3140      2.00000
     18     -22.2816      2.00000
     19     -22.2815      2.00000
     20     -22.2487      2.00000
     21     -21.2989      2.00000
     22     -21.2666      2.00000
     23     -21.2664      2.00000
     24     -21.2335      2.00000
     25     -19.9067      2.00000
     26     -19.8728      2.00000
     27     -19.8703      2.00000
     28     -19.8407      2.00000
     29     -19.7956      2.00000
     30     -19.7735      2.00000
     31     -19.7707      2.00000
     32     -19.7430      2.00000
     33     -18.1902      2.00000
     34     -18.1854      2.00000
     35     -18.1847      2.00000
     36     -18.1846      2.00000
     37     -17.6431      2.00000
     38     -17.6426      2.00000
     39     -17.6417      2.00000
     40     -17.6402      2.00000
     41     -16.4058      2.00000
     42     -16.3915      2.00000
     43     -16.3900      2.00000
     44     -16.3631      2.00000
     45     -15.4196      2.00000
     46     -15.4031      2.00000
     47     -15.4010      2.00000
     48     -15.3714      2.00000
     49     -14.2580      2.00000
     50     -14.2436      2.00000
     51     -14.2416      2.00000
     52     -14.2116      2.00000
     53     -13.2267      2.00000
     54     -13.2132      2.00000
     55     -13.2109      2.00000
     56     -13.1825      2.00000
     57     -12.8289      2.00000
     58     -12.7552      2.00000
     59     -12.7406      2.00000
     60     -12.6899      2.00000
     61     -12.6671      2.00000
     62     -12.5700      2.00000
     63     -12.5079      2.00000
     64     -12.4846      2.00000
     65     -12.4489      2.00000
     66     -12.3739      2.00000
     67     -12.3708      2.00000
     68     -12.1073      2.00000
     69     -12.0754      2.00000
     70     -12.0042      2.00000
     71     -11.9924      2.00000
     72     -11.9368      2.00000
     73     -11.9011      2.00000
     74     -11.8825      2.00000
     75     -11.8809      2.00000
     76     -11.8734      2.00000
     77     -11.8442      2.00000
     78     -11.7426      2.00000
     79     -11.7137      2.00000
     80     -11.7119      2.00000
     81     -11.6717      2.00000
     82     -11.6711      2.00000
     83     -11.6468      2.00000
     84     -11.4267      2.00000
     85     -11.4154      2.00000
     86     -11.4027      2.00000
     87     -11.3998      2.00000
     88     -11.3736      2.00000
     89     -10.8338      2.00000
     90     -10.6924      2.00000
     91     -10.6880      2.00000
     92     -10.6124      2.00000
     93     -10.6054      2.00000
     94     -10.5298      2.00000
     95     -10.4610      2.00000
     96     -10.4593      2.00000
     97     -10.4180      2.00000
     98     -10.4069      2.00000
     99     -10.4001      2.00000
    100     -10.1133      2.00000
    101      -9.7912      2.00000
    102      -9.6565      2.00000
    103      -9.6539      2.00000
    104      -9.5751      2.00000
    105      -9.5546      2.00000
    106      -9.4604      2.00000
    107      -9.3950      2.00000
    108      -9.3938      2.00000
    109      -9.3613      2.00000
    110      -9.3532      2.00000
    111      -9.3480      2.00000
    112      -9.0724      2.00000
    113      -8.6278      2.00000
    114      -8.4771      2.00000
    115      -8.4733      2.00000
    116      -8.3942      2.00000
    117      -8.3837      2.00000
    118      -8.3133      2.00000
    119      -8.2511      2.00000
    120      -8.2508      2.00000
    121      -8.2093      2.00000
    122      -8.2009      2.00000
    123      -8.1932      2.00000
    124      -7.9131      2.00000
    125      -7.6457      2.00000
    126      -7.5461      2.00000
    127      -7.5429      2.00000
    128      -7.4520      2.00000
    129      -7.4456      2.00000
    130      -7.2766      2.00000
    131      -7.2249      2.00000
    132      -7.2227      2.00000
    133      -7.1920      2.00000
    134      -7.1888      2.00000
    135      -7.1622      2.00000
    136      -6.9070      2.00000
    137      -6.2222      2.00000
    138      -6.1172      2.00000
    139      -6.1050      2.00000
    140      -6.1004      2.00000
    141      -5.9990      2.00000
    142      -5.8893      2.00000
    143      -5.8851      2.00000
    144      -5.8851      2.00000
    145      -5.8470      2.00000
    146      -5.7624      2.00000
    147      -5.7291      2.00000
    148      -5.7242      2.00000
    149      -5.6574      2.00000
    150      -5.6546      2.00000
    151      -5.5952      2.00000
    152      -5.4502      1.99851
    153      -5.4323      1.99656
    154      -5.3954      1.98369
    155      -5.3938      1.98271
    156      -5.3603      1.94344
    157      -5.3434      1.90461
    158      -5.3232      1.83292
    159      -5.3219      1.82703
    160      -5.2580      1.35369
    161      -5.2422      1.18679
    162      -4.9896      0.00085
    163      -4.9851      0.00067
    164      -4.9263      0.00002
    165      -4.8060      0.00000
    166      -4.6192      0.00000
    167      -4.5844      0.00000
    168      -4.5579      0.00000
    169      -4.3904      0.00000
    170      -4.0677      0.00000
    171      -4.0538      0.00000
    172      -3.9911      0.00000
    173      -3.8546      0.00000
    174      -3.8180      0.00000
    175      -3.8002      0.00000
    176      -3.7965      0.00000
    177      -3.7234      0.00000
    178      -3.6595      0.00000
    179      -3.6176      0.00000
    180      -3.5606      0.00000
    181      -3.5514      0.00000
    182      -3.1563      0.00000
    183      -3.0874      0.00000
    184      -3.0011      0.00000
    185      -2.9322      0.00000
    186      -2.8988      0.00000
    187      -2.8824      0.00000
    188      -2.8112      0.00000
    189      -2.7666      0.00000
    190      -2.7213      0.00000
    191      -2.6174      0.00000
    192      -2.5370      0.00000
    193      -2.5258      0.00000
    194      -2.5115      0.00000
    195      -2.4811      0.00000
    196      -2.4456      0.00000
    197      -2.4078      0.00000
    198      -2.3944      0.00000
    199      -2.3745      0.00000
    200      -2.3742      0.00000
    201      -2.1930      0.00000
    202      -2.1537      0.00000
    203      -1.9172      0.00000
    204      -1.9003      0.00000
    205      -1.8985      0.00000
    206      -1.7757      0.00000
    207      -1.6751      0.00000
    208      -1.6424      0.00000
    209      -1.5498      0.00000
    210      -1.5351      0.00000
    211      -1.4854      0.00000
    212      -1.4103      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.4521      2.00000
      2     -26.4440      2.00000
      3     -26.4045      2.00000
      4     -26.3975      2.00000
      5     -25.8070      2.00000
      6     -25.8003      2.00000
      7     -25.7625      2.00000
      8     -25.7551      2.00000
      9     -24.5099      2.00000
     10     -24.5026      2.00000
     11     -24.4642      2.00000
     12     -24.4570      2.00000
     13     -23.4625      2.00000
     14     -23.4554      2.00000
     15     -23.4170      2.00000
     16     -23.4097      2.00000
     17     -22.3079      2.00000
     18     -22.3007      2.00000
     19     -22.2623      2.00000
     20     -22.2550      2.00000
     21     -21.2927      2.00000
     22     -21.2856      2.00000
     23     -21.2472      2.00000
     24     -21.2399      2.00000
     25     -19.9011      2.00000
     26     -19.8913      2.00000
     27     -19.8515      2.00000
     28     -19.8464      2.00000
     29     -19.7898      2.00000
     30     -19.7870      2.00000
     31     -19.7572      2.00000
     32     -19.7489      2.00000
     33     -18.1886      2.00000
     34     -18.1870      2.00000
     35     -18.1848      2.00000
     36     -18.1843      2.00000
     37     -17.6443      2.00000
     38     -17.6433      2.00000
     39     -17.6406      2.00000
     40     -17.6396      2.00000
     41     -16.4029      2.00000
     42     -16.4014      2.00000
     43     -16.3782      2.00000
     44     -16.3677      2.00000
     45     -15.4157      2.00000
     46     -15.4145      2.00000
     47     -15.3880      2.00000
     48     -15.3768      2.00000
     49     -14.2552      2.00000
     50     -14.2534      2.00000
     51     -14.2289      2.00000
     52     -14.2173      2.00000
     53     -13.2240      2.00000
     54     -13.2222      2.00000
     55     -13.1992      2.00000
     56     -13.1880      2.00000
     57     -12.8211      2.00000
     58     -12.8086      2.00000
     59     -12.6914      2.00000
     60     -12.6863      2.00000
     61     -12.6128      2.00000
     62     -12.5834      2.00000
     63     -12.5506      2.00000
     64     -12.5389      2.00000
     65     -12.4610      2.00000
     66     -12.4333      2.00000
     67     -12.2017      2.00000
     68     -12.1350      2.00000
     69     -12.0748      2.00000
     70     -12.0558      2.00000
     71     -11.9309      2.00000
     72     -11.8998      2.00000
     73     -11.8967      2.00000
     74     -11.8947      2.00000
     75     -11.8929      2.00000
     76     -11.8661      2.00000
     77     -11.8507      2.00000
     78     -11.8451      2.00000
     79     -11.7316      2.00000
     80     -11.7094      2.00000
     81     -11.6589      2.00000
     82     -11.6550      2.00000
     83     -11.5491      2.00000
     84     -11.4861      2.00000
     85     -11.4123      2.00000
     86     -11.4109      2.00000
     87     -11.3890      2.00000
     88     -11.3790      2.00000
     89     -10.7976      2.00000
     90     -10.7673      2.00000
     91     -10.6350      2.00000
     92     -10.6115      2.00000
     93     -10.5838      2.00000
     94     -10.5468      2.00000
     95     -10.5277      2.00000
     96     -10.4898      2.00000
     97     -10.4284      2.00000
     98     -10.4132      2.00000
     99     -10.2445      2.00000
    100     -10.1761      2.00000
    101      -9.7564      2.00000
    102      -9.7295      2.00000
    103      -9.5960      2.00000
    104      -9.5670      2.00000
    105      -9.5440      2.00000
    106      -9.5056      2.00000
    107      -9.4534      2.00000
    108      -9.4183      2.00000
    109      -9.3587      2.00000
    110      -9.3472      2.00000
    111      -9.2035      2.00000
    112      -9.1353      2.00000
    113      -8.5896      2.00000
    114      -8.5574      2.00000
    115      -8.4149      2.00000
    116      -8.3901      2.00000
    117      -8.3684      2.00000
    118      -8.3352      2.00000
    119      -8.3128      2.00000
    120      -8.2781      2.00000
    121      -8.2193      2.00000
    122      -8.2044      2.00000
    123      -8.0428      2.00000
    124      -7.9754      2.00000
    125      -7.6185      2.00000
    126      -7.6016      2.00000
    127      -7.4941      2.00000
    128      -7.4655      2.00000
    129      -7.4087      2.00000
    130      -7.3631      2.00000
    131      -7.2667      2.00000
    132      -7.2347      2.00000
    133      -7.1740      2.00000
    134      -7.1660      2.00000
    135      -7.0415      2.00000
    136      -6.9714      2.00000
    137      -6.1882      2.00000
    138      -6.1690      2.00000
    139      -6.0968      2.00000
    140      -6.0884      2.00000
    141      -5.9839      2.00000
    142      -5.9425      2.00000
    143      -5.8942      2.00000
    144      -5.8798      2.00000
    145      -5.8202      2.00000
    146      -5.7847      2.00000
    147      -5.7268      2.00000
    148      -5.7180      2.00000
    149      -5.6436      2.00000
    150      -5.6136      2.00000
    151      -5.5635      2.00000
    152      -5.5051      1.99992
    153      -5.4282      1.99585
    154      -5.4221      1.99456
    155      -5.3482      1.91736
    156      -5.3463      1.91230
    157      -5.3347      1.87734
    158      -5.3338      1.87415
    159      -5.3231      1.83221
    160      -5.2962      1.68242
    161      -5.1808      0.52750
    162      -5.1320      0.18600
    163      -4.9069      0.00001
    164      -4.8284      0.00000
    165      -4.8148      0.00000
    166      -4.7730      0.00000
    167      -4.5270      0.00000
    168      -4.5140      0.00000
    169      -4.3674      0.00000
    170      -4.1906      0.00000
    171      -3.9923      0.00000
    172      -3.9054      0.00000
    173      -3.8708      0.00000
    174      -3.8640      0.00000
    175      -3.7740      0.00000
    176      -3.7559      0.00000
    177      -3.7383      0.00000
    178      -3.7167      0.00000
    179      -3.6979      0.00000
    180      -3.4935      0.00000
    181      -3.4575      0.00000
    182      -3.2542      0.00000
    183      -3.2170      0.00000
    184      -3.2015      0.00000
    185      -3.1005      0.00000
    186      -2.9197      0.00000
    187      -2.8313      0.00000
    188      -2.7348      0.00000
    189      -2.6669      0.00000
    190      -2.6630      0.00000
    191      -2.6219      0.00000
    192      -2.5957      0.00000
    193      -2.5329      0.00000
    194      -2.4793      0.00000
    195      -2.4753      0.00000
    196      -2.4303      0.00000
    197      -2.3276      0.00000
    198      -2.2534      0.00000
    199      -2.1963      0.00000
    200      -2.1921      0.00000
    201      -2.1428      0.00000
    202      -2.0152      0.00000
    203      -2.0063      0.00000
    204      -1.8761      0.00000
    205      -1.8148      0.00000
    206      -1.7961      0.00000
    207      -1.7228      0.00000
    208      -1.6940      0.00000
    209      -1.6205      0.00000
    210      -1.5888      0.00000
    211      -1.5069      0.00000
    212      -1.5032      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.4505      2.00000
      2     -26.4453      2.00000
      3     -26.4054      2.00000
      4     -26.3968      2.00000
      5     -25.8078      2.00000
      6     -25.7997      2.00000
      7     -25.7621      2.00000
      8     -25.7552      2.00000
      9     -24.5097      2.00000
     10     -24.5028      2.00000
     11     -24.4644      2.00000
     12     -24.4568      2.00000
     13     -23.4626      2.00000
     14     -23.4553      2.00000
     15     -23.4170      2.00000
     16     -23.4096      2.00000
     17     -22.3078      2.00000
     18     -22.3008      2.00000
     19     -22.2624      2.00000
     20     -22.2549      2.00000
     21     -21.2929      2.00000
     22     -21.2854      2.00000
     23     -21.2472      2.00000
     24     -21.2398      2.00000
     25     -19.8961      2.00000
     26     -19.8951      2.00000
     27     -19.8555      2.00000
     28     -19.8434      2.00000
     29     -19.7966      2.00000
     30     -19.7816      2.00000
     31     -19.7530      2.00000
     32     -19.7520      2.00000
     33     -18.1885      2.00000
     34     -18.1873      2.00000
     35     -18.1847      2.00000
     36     -18.1845      2.00000
     37     -17.6492      2.00000
     38     -17.6471      2.00000
     39     -17.6358      2.00000
     40     -17.6355      2.00000
     41     -16.4132      2.00000
     42     -16.3917      2.00000
     43     -16.3771      2.00000
     44     -16.3682      2.00000
     45     -15.4269      2.00000
     46     -15.4041      2.00000
     47     -15.3861      2.00000
     48     -15.3778      2.00000
     49     -14.2661      2.00000
     50     -14.2433      2.00000
     51     -14.2270      2.00000
     52     -14.2183      2.00000
     53     -13.2346      2.00000
     54     -13.2123      2.00000
     55     -13.1974      2.00000
     56     -13.1888      2.00000
     57     -12.8239      2.00000
     58     -12.7935      2.00000
     59     -12.6805      2.00000
     60     -12.6715      2.00000
     61     -12.6300      2.00000
     62     -12.6074      2.00000
     63     -12.5593      2.00000
     64     -12.5112      2.00000
     65     -12.5085      2.00000
     66     -12.3918      2.00000
     67     -12.2060      2.00000
     68     -12.1340      2.00000
     69     -12.0956      2.00000
     70     -12.0495      2.00000
     71     -11.9190      2.00000
     72     -11.9097      2.00000
     73     -11.9069      2.00000
     74     -11.9015      2.00000
     75     -11.8843      2.00000
     76     -11.8613      2.00000
     77     -11.8550      2.00000
     78     -11.8387      2.00000
     79     -11.7315      2.00000
     80     -11.7158      2.00000
     81     -11.6772      2.00000
     82     -11.6290      2.00000
     83     -11.5461      2.00000
     84     -11.4820      2.00000
     85     -11.4223      2.00000
     86     -11.4020      2.00000
     87     -11.3865      2.00000
     88     -11.3803      2.00000
     89     -10.8081      2.00000
     90     -10.7543      2.00000
     91     -10.6235      2.00000
     92     -10.6112      2.00000
     93     -10.5883      2.00000
     94     -10.5492      2.00000
     95     -10.5446      2.00000
     96     -10.4805      2.00000
     97     -10.4629      2.00000
     98     -10.3795      2.00000
     99     -10.2445      2.00000
    100     -10.1738      2.00000
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    102      -9.7157      2.00000
    103      -9.5841      2.00000
    104      -9.5740      2.00000
    105      -9.5504      2.00000
    106      -9.5016      2.00000
    107      -9.4658      2.00000
    108      -9.4133      2.00000
    109      -9.3892      2.00000
    110      -9.3159      2.00000
    111      -9.2027      2.00000
    112      -9.1327      2.00000
    113      -8.6010      2.00000
    114      -8.5449      2.00000
    115      -8.4015      2.00000
    116      -8.3915      2.00000
    117      -8.3742      2.00000
    118      -8.3338      2.00000
    119      -8.3315      2.00000
    120      -8.2702      2.00000
    121      -8.2519      2.00000
    122      -8.1717      2.00000
    123      -8.0424      2.00000
    124      -7.9729      2.00000
    125      -7.6347      2.00000
    126      -7.5853      2.00000
    127      -7.4853      2.00000
    128      -7.4729      2.00000
    129      -7.4148      2.00000
    130      -7.3604      2.00000
    131      -7.2732      2.00000
    132      -7.2330      2.00000
    133      -7.2022      2.00000
    134      -7.1360      2.00000
    135      -7.0407      2.00000
    136      -6.9686      2.00000
    137      -6.2076      2.00000
    138      -6.1375      2.00000
    139      -6.1099      2.00000
    140      -6.0613      2.00000
    141      -5.9802      2.00000
    142      -5.9605      2.00000
    143      -5.9279      2.00000
    144      -5.8697      2.00000
    145      -5.8169      2.00000
    146      -5.8018      2.00000
    147      -5.7465      2.00000
    148      -5.6890      2.00000
    149      -5.6468      2.00000
    150      -5.6130      2.00000
    151      -5.5420      1.99999
    152      -5.5144      1.99996
    153      -5.4286      1.99593
    154      -5.4212      1.99434
    155      -5.3560      1.93507
    156      -5.3467      1.91343
    157      -5.3380      1.88831
    158      -5.3252      1.84125
    159      -5.3212      1.82403
    160      -5.2896      1.63526
    161      -5.2219      0.95883
    162      -5.0933      0.06148
    163      -4.9464      0.00008
    164      -4.8685      0.00000
    165      -4.7486      0.00000
    166      -4.6696      0.00000
    167      -4.5594      0.00000
    168      -4.5369      0.00000
    169      -4.4554      0.00000
    170      -4.0782      0.00000
    171      -3.9838      0.00000
    172      -3.9706      0.00000
    173      -3.9224      0.00000
    174      -3.8313      0.00000
    175      -3.8093      0.00000
    176      -3.7171      0.00000
    177      -3.7105      0.00000
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    179      -3.6459      0.00000
    180      -3.4864      0.00000
    181      -3.4484      0.00000
    182      -3.3100      0.00000
    183      -3.2335      0.00000
    184      -3.1340      0.00000
    185      -3.0634      0.00000
    186      -2.9877      0.00000
    187      -2.8094      0.00000
    188      -2.7533      0.00000
    189      -2.7261      0.00000
    190      -2.6393      0.00000
    191      -2.5856      0.00000
    192      -2.5550      0.00000
    193      -2.5536      0.00000
    194      -2.4998      0.00000
    195      -2.4697      0.00000
    196      -2.4290      0.00000
    197      -2.3694      0.00000
    198      -2.3642      0.00000
    199      -2.3471      0.00000
    200      -2.2501      0.00000
    201      -2.2276      0.00000
    202      -2.2194      0.00000
    203      -2.1973      0.00000
    204      -2.0140      0.00000
    205      -1.9426      0.00000
    206      -1.7388      0.00000
    207      -1.7320      0.00000
    208      -1.6826      0.00000
    209      -1.6783      0.00000
    210      -1.5602      0.00000
    211      -1.5431      0.00000
    212      -1.4916      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.4548      2.00000
      2     -26.4361      2.00000
      3     -26.4152      2.00000
      4     -26.3920      2.00000
      5     -25.8126      2.00000
      6     -25.7908      2.00000
      7     -25.7710      2.00000
      8     -25.7505      2.00000
      9     -24.5143      2.00000
     10     -24.4938      2.00000
     11     -24.4736      2.00000
     12     -24.4520      2.00000
     13     -23.4672      2.00000
     14     -23.4463      2.00000
     15     -23.4262      2.00000
     16     -23.4049      2.00000
     17     -22.3124      2.00000
     18     -22.2918      2.00000
     19     -22.2716      2.00000
     20     -22.2501      2.00000
     21     -21.2976      2.00000
     22     -21.2764      2.00000
     23     -21.2563      2.00000
     24     -21.2351      2.00000
     25     -19.8979      2.00000
     26     -19.8871      2.00000
     27     -19.8662      2.00000
     28     -19.8389      2.00000
     29     -19.8023      2.00000
     30     -19.7743      2.00000
     31     -19.7587      2.00000
     32     -19.7479      2.00000
     33     -18.1897      2.00000
     34     -18.1861      2.00000
     35     -18.1848      2.00000
     36     -18.1847      2.00000
     37     -17.6516      2.00000
     38     -17.6486      2.00000
     39     -17.6336      2.00000
     40     -17.6333      2.00000
     41     -16.4187      2.00000
     42     -16.3846      2.00000
     43     -16.3751      2.00000
     44     -16.3720      2.00000
     45     -15.4329      2.00000
     46     -15.3963      2.00000
     47     -15.3835      2.00000
     48     -15.3821      2.00000
     49     -14.2718      2.00000
     50     -14.2360      2.00000
     51     -14.2243      2.00000
     52     -14.2225      2.00000
     53     -13.2402      2.00000
     54     -13.2053      2.00000
     55     -13.1947      2.00000
     56     -13.1926      2.00000
     57     -12.8272      2.00000
     58     -12.7522      2.00000
     59     -12.6822      2.00000
     60     -12.6547      2.00000
     61     -12.6506      2.00000
     62     -12.6411      2.00000
     63     -12.5778      2.00000
     64     -12.4999      2.00000
     65     -12.4682      2.00000
     66     -12.3669      2.00000
     67     -12.2933      2.00000
     68     -12.1321      2.00000
     69     -12.0905      2.00000
     70     -12.0235      2.00000
     71     -11.9505      2.00000
     72     -11.9313      2.00000
     73     -11.9143      2.00000
     74     -11.8939      2.00000
     75     -11.8758      2.00000
     76     -11.8594      2.00000
     77     -11.8583      2.00000
     78     -11.7814      2.00000
     79     -11.7282      2.00000
     80     -11.7219      2.00000
     81     -11.6830      2.00000
     82     -11.6129      2.00000
     83     -11.6109      2.00000
     84     -11.4371      2.00000
     85     -11.4276      2.00000
     86     -11.3959      2.00000
     87     -11.3840      2.00000
     88     -11.3836      2.00000
     89     -10.8355      2.00000
     90     -10.7081      2.00000
     91     -10.6330      2.00000
     92     -10.6134      2.00000
     93     -10.6126      2.00000
     94     -10.5432      2.00000
     95     -10.5157      2.00000
     96     -10.4816      2.00000
     97     -10.4636      2.00000
     98     -10.3621      2.00000
     99     -10.3231      2.00000
    100     -10.1267      2.00000
    101      -9.7985      2.00000
    102      -9.6734      2.00000
    103      -9.5993      2.00000
    104      -9.5762      2.00000
    105      -9.5741      2.00000
    106      -9.4590      2.00000
    107      -9.4559      2.00000
    108      -9.4156      2.00000
    109      -9.4004      2.00000
    110      -9.2994      2.00000
    111      -9.2793      2.00000
    112      -9.0854      2.00000
    113      -8.6307      2.00000
    114      -8.4970      2.00000
    115      -8.4161      2.00000
    116      -8.3964      2.00000
    117      -8.3899      2.00000
    118      -8.3283      2.00000
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    120      -8.2720      2.00000
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    122      -8.1545      2.00000
    123      -8.1187      2.00000
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    128      -7.4773      2.00000
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    130      -7.3017      2.00000
    131      -7.2667      2.00000
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    134      -7.1200      2.00000
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    140      -6.0429      2.00000
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    148      -5.6926      2.00000
    149      -5.6582      2.00000
    150      -5.6004      2.00000
    151      -5.5812      2.00000
    152      -5.4677      1.99939
    153      -5.4314      1.99640
    154      -5.4100      1.99093
    155      -5.3699      1.95885
    156      -5.3676      1.95551
    157      -5.3349      1.87827
    158      -5.3334      1.87305
    159      -5.3110      1.77344
    160      -5.2735      1.50246
    161      -5.2611      1.38470
    162      -4.9688      0.00028
    163      -4.9646      0.00022
    164      -4.9385      0.00005
    165      -4.7378      0.00000
    166      -4.6278      0.00000
    167      -4.6076      0.00000
    168      -4.5714      0.00000
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    171      -4.0354      0.00000
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    176      -3.6822      0.00000
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    180      -3.5417      0.00000
    181      -3.5407      0.00000
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    183      -3.0410      0.00000
    184      -3.0328      0.00000
    185      -3.0086      0.00000
    186      -2.9308      0.00000
    187      -2.9199      0.00000
    188      -2.8945      0.00000
    189      -2.8031      0.00000
    190      -2.7779      0.00000
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    193      -2.6887      0.00000
    194      -2.5957      0.00000
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    200      -2.3023      0.00000
    201      -2.2565      0.00000
    202      -2.2432      0.00000
    203      -2.2037      0.00000
    204      -2.1733      0.00000
    205      -2.1219      0.00000
    206      -1.8275      0.00000
    207      -1.7451      0.00000
    208      -1.7282      0.00000
    209      -1.6822      0.00000
    210      -1.5901      0.00000
    211      -1.5806      0.00000
    212      -1.5008      0.00000

 k-point    12 :      -0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.4566      2.00000
      2     -26.4257      2.00000
      3     -26.4253      2.00000
      4     -26.3905      2.00000
      5     -25.8140      2.00000
      6     -25.7811      2.00000
      7     -25.7809      2.00000
      8     -25.7488      2.00000
      9     -24.5159      2.00000
     10     -24.4837      2.00000
     11     -24.4837      2.00000
     12     -24.4505      2.00000
     13     -23.4688      2.00000
     14     -23.4363      2.00000
     15     -23.4362      2.00000
     16     -23.4032      2.00000
     17     -22.3140      2.00000
     18     -22.2817      2.00000
     19     -22.2817      2.00000
     20     -22.2485      2.00000
     21     -21.2991      2.00000
     22     -21.2664      2.00000
     23     -21.2663      2.00000
     24     -21.2334      2.00000
     25     -19.9006      2.00000
     26     -19.8767      2.00000
     27     -19.8753      2.00000
     28     -19.8378      2.00000
     29     -19.8024      2.00000
     30     -19.7681      2.00000
     31     -19.7665      2.00000
     32     -19.7459      2.00000
     33     -18.1901      2.00000
     34     -18.1851      2.00000
     35     -18.1851      2.00000
     36     -18.1850      2.00000
     37     -17.6504      2.00000
     38     -17.6475      2.00000
     39     -17.6348      2.00000
     40     -17.6345      2.00000
     41     -16.4177      2.00000
     42     -16.3806      2.00000
     43     -16.3797      2.00000
     44     -16.3724      2.00000
     45     -15.4320      2.00000
     46     -15.3918      2.00000
     47     -15.3905      2.00000
     48     -15.3806      2.00000
     49     -14.2707      2.00000
     50     -14.2320      2.00000
     51     -14.2307      2.00000
     52     -14.2213      2.00000
     53     -13.2392      2.00000
     54     -13.2017      2.00000
     55     -13.2002      2.00000
     56     -13.1918      2.00000
     57     -12.8287      2.00000
     58     -12.7332      2.00000
     59     -12.7154      2.00000
     60     -12.6673      2.00000
     61     -12.6537      2.00000
     62     -12.6030      2.00000
     63     -12.5774      2.00000
     64     -12.5145      2.00000
     65     -12.3833      2.00000
     66     -12.3792      2.00000
     67     -12.3739      2.00000
     68     -12.1362      2.00000
     69     -12.0752      2.00000
     70     -11.9926      2.00000
     71     -11.9866      2.00000
     72     -11.9406      2.00000
     73     -11.9135      2.00000
     74     -11.8864      2.00000
     75     -11.8704      2.00000
     76     -11.8693      2.00000
     77     -11.8547      2.00000
     78     -11.7297      2.00000
     79     -11.7291      2.00000
     80     -11.7265      2.00000
     81     -11.6713      2.00000
     82     -11.6697      2.00000
     83     -11.6151      2.00000
     84     -11.4270      2.00000
     85     -11.4224      2.00000
     86     -11.3927      2.00000
     87     -11.3908      2.00000
     88     -11.3810      2.00000
     89     -10.8434      2.00000
     90     -10.6742      2.00000
     91     -10.6695      2.00000
     92     -10.6194      2.00000
     93     -10.6097      2.00000
     94     -10.5173      2.00000
     95     -10.5121      2.00000
     96     -10.4904      2.00000
     97     -10.4034      2.00000
     98     -10.4014      2.00000
     99     -10.3670      2.00000
    100     -10.1111      2.00000
    101      -9.8053      2.00000
    102      -9.6392      2.00000
    103      -9.6364      2.00000
    104      -9.5830      2.00000
    105      -9.5685      2.00000
    106      -9.4389      2.00000
    107      -9.4361      2.00000
    108      -9.4237      2.00000
    109      -9.3574      2.00000
    110      -9.3546      2.00000
    111      -9.3035      2.00000
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    113      -8.6388      2.00000
    114      -8.4596      2.00000
    115      -8.4555      2.00000
    116      -8.4022      2.00000
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    120      -8.2799      2.00000
    121      -8.1964      2.00000
    122      -8.1939      2.00000
    123      -8.1593      2.00000
    124      -7.9106      2.00000
    125      -7.6624      2.00000
    126      -7.5273      2.00000
    127      -7.5247      2.00000
    128      -7.4709      2.00000
    129      -7.4525      2.00000
    130      -7.2549      2.00000
    131      -7.2523      2.00000
    132      -7.2439      2.00000
    133      -7.1966      2.00000
    134      -7.1952      2.00000
    135      -7.1229      2.00000
    136      -6.9043      2.00000
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    138      -6.1119      2.00000
    139      -6.0687      2.00000
    140      -6.0501      2.00000
    141      -5.9926      2.00000
    142      -5.9729      2.00000
    143      -5.9611      2.00000
    144      -5.8778      2.00000
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    150      -5.6264      2.00000
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    152      -5.4509      1.99857
    153      -5.4322      1.99653
    154      -5.3935      1.98246
    155      -5.3930      1.98214
    156      -5.3692      1.95786
    157      -5.3413      1.89849
    158      -5.3276      1.85126
    159      -5.3115      1.77589
    160      -5.2757      1.52253
    161      -5.2525      1.29731
    162      -4.9679      0.00027
    163      -4.9447      0.00007
    164      -4.8670      0.00000
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    182      -3.3141      0.00000
    183      -3.2270      0.00000
    184      -3.1483      0.00000
    185      -3.0942      0.00000
    186      -3.0788      0.00000
    187      -2.8788      0.00000
    188      -2.8758      0.00000
    189      -2.8320      0.00000
    190      -2.8080      0.00000
    191      -2.6801      0.00000
    192      -2.5750      0.00000
    193      -2.5606      0.00000
    194      -2.5275      0.00000
    195      -2.4998      0.00000
    196      -2.4694      0.00000
    197      -2.4307      0.00000
    198      -2.3959      0.00000
    199      -2.3366      0.00000
    200      -2.3310      0.00000
    201      -2.3248      0.00000
    202      -2.2272      0.00000
    203      -2.1520      0.00000
    204      -2.0948      0.00000
    205      -1.9604      0.00000
    206      -1.9144      0.00000
    207      -1.8542      0.00000
    208      -1.7541      0.00000
    209      -1.6185      0.00000
    210      -1.5718      0.00000
    211      -1.5108      0.00000
    212      -1.4870      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.4558      2.00000
      2     -26.4356      2.00000
      3     -26.4143      2.00000
      4     -26.3924      2.00000
      5     -25.8121      2.00000
      6     -25.7910      2.00000
      7     -25.7714      2.00000
      8     -25.7505      2.00000
      9     -24.5144      2.00000
     10     -24.4937      2.00000
     11     -24.4735      2.00000
     12     -24.4522      2.00000
     13     -23.4671      2.00000
     14     -23.4463      2.00000
     15     -23.4262      2.00000
     16     -23.4049      2.00000
     17     -22.3124      2.00000
     18     -22.2917      2.00000
     19     -22.2715      2.00000
     20     -22.2502      2.00000
     21     -21.2974      2.00000
     22     -21.2764      2.00000
     23     -21.2564      2.00000
     24     -21.2351      2.00000
     25     -19.9022      2.00000
     26     -19.8853      2.00000
     27     -19.8627      2.00000
     28     -19.8403      2.00000
     29     -19.7975      2.00000
     30     -19.7762      2.00000
     31     -19.7626      2.00000
     32     -19.7464      2.00000
     33     -18.1897      2.00000
     34     -18.1857      2.00000
     35     -18.1850      2.00000
     36     -18.1845      2.00000
     37     -17.6462      2.00000
     38     -17.6442      2.00000
     39     -17.6386      2.00000
     40     -17.6386      2.00000
     41     -16.4111      2.00000
     42     -16.3907      2.00000
     43     -16.3790      2.00000
     44     -16.3696      2.00000
     45     -15.4250      2.00000
     46     -15.4024      2.00000
     47     -15.3896      2.00000
     48     -15.3781      2.00000
     49     -14.2637      2.00000
     50     -14.2423      2.00000
     51     -14.2302      2.00000
     52     -14.2186      2.00000
     53     -13.2323      2.00000
     54     -13.2114      2.00000
     55     -13.2003      2.00000
     56     -13.1893      2.00000
     57     -12.8306      2.00000
     58     -12.7775      2.00000
     59     -12.7027      2.00000
     60     -12.6698      2.00000
     61     -12.6522      2.00000
     62     -12.5801      2.00000
     63     -12.5444      2.00000
     64     -12.5173      2.00000
     65     -12.4556      2.00000
     66     -12.4111      2.00000
     67     -12.2865      2.00000
     68     -12.1072      2.00000
     69     -12.0899      2.00000
     70     -12.0214      2.00000
     71     -11.9600      2.00000
     72     -11.9297      2.00000
     73     -11.9067      2.00000
     74     -11.8864      2.00000
     75     -11.8826      2.00000
     76     -11.8674      2.00000
     77     -11.8519      2.00000
     78     -11.7774      2.00000
     79     -11.7298      2.00000
     80     -11.7086      2.00000
     81     -11.6777      2.00000
     82     -11.6340      2.00000
     83     -11.6214      2.00000
     84     -11.4409      2.00000
     85     -11.4203      2.00000
     86     -11.4008      2.00000
     87     -11.3909      2.00000
     88     -11.3794      2.00000
     89     -10.8296      2.00000
     90     -10.7208      2.00000
     91     -10.6472      2.00000
     92     -10.6114      2.00000
     93     -10.6095      2.00000
     94     -10.5066      2.00000
     95     -10.5055      2.00000
     96     -10.4977      2.00000
     97     -10.4458      2.00000
     98     -10.3922      2.00000
     99     -10.3256      2.00000
    100     -10.1287      2.00000
    101      -9.7891      2.00000
    102      -9.6841      2.00000
    103      -9.6113      2.00000
    104      -9.5720      2.00000
    105      -9.5669      2.00000
    106      -9.4481      2.00000
    107      -9.4365      2.00000
    108      -9.4291      2.00000
    109      -9.3804      2.00000
    110      -9.3262      2.00000
    111      -9.2837      2.00000
    112      -9.0878      2.00000
    113      -8.6235      2.00000
    114      -8.5083      2.00000
    115      -8.4296      2.00000
    116      -8.3927      2.00000
    117      -8.3887      2.00000
    118      -8.2938      2.00000
    119      -8.2926      2.00000
    120      -8.2887      2.00000
    121      -8.2351      2.00000
    122      -8.1841      2.00000
    123      -8.1221      2.00000
    124      -7.9283      2.00000
    125      -7.6469      2.00000
    126      -7.5647      2.00000
    127      -7.5058      2.00000
    128      -7.4666      2.00000
    129      -7.4403      2.00000
    130      -7.2957      2.00000
    131      -7.2549      2.00000
    132      -7.2410      2.00000
    133      -7.1992      2.00000
    134      -7.1439      2.00000
    135      -7.1248      2.00000
    136      -6.9227      2.00000
    137      -6.2224      2.00000
    138      -6.1194      2.00000
    139      -6.1062      2.00000
    140      -6.0718      2.00000
    141      -5.9913      2.00000
    142      -5.9441      2.00000
    143      -5.9196      2.00000
    144      -5.8787      2.00000
    145      -5.8230      2.00000
    146      -5.7704      2.00000
    147      -5.7352      2.00000
    148      -5.6959      2.00000
    149      -5.6778      2.00000
    150      -5.5989      2.00000
    151      -5.5986      2.00000
    152      -5.4703      1.99946
    153      -5.4315      1.99643
    154      -5.4102      1.99100
    155      -5.3695      1.95824
    156      -5.3574      1.93789
    157      -5.3426      1.90231
    158      -5.3277      1.85154
    159      -5.3219      1.82721
    160      -5.2666      1.43889
    161      -5.2386      1.14675
    162      -5.0131      0.00266
    163      -4.9366      0.00004
    164      -4.8880      0.00000
    165      -4.8660      0.00000
    166      -4.6769      0.00000
    167      -4.5536      0.00000
    168      -4.5476      0.00000
    169      -4.2592      0.00000
    170      -4.2552      0.00000
    171      -4.0337      0.00000
    172      -3.9818      0.00000
    173      -3.8254      0.00000
    174      -3.8139      0.00000
    175      -3.7898      0.00000
    176      -3.7360      0.00000
    177      -3.6836      0.00000
    178      -3.6835      0.00000
    179      -3.6177      0.00000
    180      -3.5113      0.00000
    181      -3.4577      0.00000
    182      -3.3669      0.00000
    183      -3.2418      0.00000
    184      -3.0381      0.00000
    185      -2.9545      0.00000
    186      -2.9260      0.00000
    187      -2.8915      0.00000
    188      -2.8289      0.00000
    189      -2.7839      0.00000
    190      -2.7262      0.00000
    191      -2.6523      0.00000
    192      -2.5286      0.00000
    193      -2.5221      0.00000
    194      -2.4760      0.00000
    195      -2.4610      0.00000
    196      -2.4592      0.00000
    197      -2.4188      0.00000
    198      -2.4178      0.00000
    199      -2.3478      0.00000
    200      -2.2878      0.00000
    201      -2.1806      0.00000
    202      -2.1108      0.00000
    203      -2.1076      0.00000
    204      -1.9950      0.00000
    205      -1.8979      0.00000
    206      -1.7446      0.00000
    207      -1.6841      0.00000
    208      -1.6363      0.00000
    209      -1.6224      0.00000
    210      -1.5995      0.00000
    211      -1.4576      0.00000
    212      -1.4544      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
 10.530  14.010   0.001  -0.001   0.001  -0.004   0.008  -0.006
 14.010  18.639   0.001  -0.002   0.001  -0.005   0.011  -0.008
  0.001   0.001  -4.604   0.009  -0.005   9.003  -0.014   0.008
 -0.001  -0.002   0.009  -4.624   0.013  -0.014   9.034  -0.020
  0.001   0.001  -0.005   0.013  -4.608   0.008  -0.020   9.009
 -0.004  -0.005   9.003  -0.014   0.008 -19.757   0.021  -0.012
  0.008   0.011  -0.014   9.034  -0.020   0.021 -19.804   0.031
 -0.006  -0.008   0.008  -0.020   9.009  -0.012   0.031 -19.766
 total augmentation occupancy for first ion, spin component:            1
  8.646  -3.893   0.394  -0.963   0.565   0.073  -0.180   0.105
 -3.893   1.874  -0.242   0.587  -0.347  -0.044   0.109  -0.063
  0.394  -0.242   1.337  -0.291   0.168   0.092  -0.046   0.026
 -0.963   0.587  -0.291   1.958  -0.418  -0.046   0.191  -0.067
  0.565  -0.347   0.168  -0.418   1.464   0.026  -0.067   0.111
  0.073  -0.044   0.092  -0.046   0.026   0.007  -0.007   0.004
 -0.180   0.109  -0.046   0.191  -0.067  -0.007   0.022  -0.010
  0.105  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      3.7263: real time      3.7580
    FORLOC:  cpu time      0.3320: real time      0.3352
    FORNL :  cpu time     57.3604: real time     57.8169
    STRESS:  cpu time     51.3262: real time     51.8611
    FORCOR:  cpu time      0.8517: real time      0.8576
    FORHAR:  cpu time      0.4817: real time      0.4852
    MIXING:  cpu time      0.0975: real time      0.0983
    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)   -5.64403

 E6    (eV) :    -4.2006
 E8    (eV) :    -1.4434
 % E8        : 25.57
    FORVDW:  cpu time      0.5038: real time      0.5068

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    86.62204    86.62204    86.62204
  Ewald  262466.90806261590.36733************  1679.88126 -2497.53638 -3678.21712
  Hartree266163.77039265981.17300************   599.76301  -694.01478 -1043.83536
  E(xc)   -1240.33443 -1245.00787 -1219.32254     7.03112   -12.13280   -17.74664
  Local  ************************523461.55788 -2110.28630  2898.06264  4297.83122
  n-local  -479.05033  -459.14196  -558.02592   -25.77509    46.81502    67.02076
  augment    17.25155    17.26433    16.90723    -0.09415     0.03059     0.08854
  Kinetic  5386.15732  5492.09959  4939.18488  -148.23007   254.39898   368.41865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.08113    -7.05082    -5.67365     0.04894    -0.19118    -0.36845
  -------------------------------------------------------------------------------------
  Total       3.93727     2.70398     9.23582     2.33872    -4.56789    -6.80841
  in kB       1.19856     0.82313     2.81151     0.71194    -1.39053    -2.07257
  external pressure =        1.61 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.089992317 10.417847981 68.835352308     0.124420510  0.105117000  0.017663499


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.191E+01 0.134E+01 -.289E+01   -.416E-06 0.275E-06 0.830E-05
   0.652E+02 0.459E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.186E+01 0.144E+01 -.281E+01   0.956E-06 0.118E-05 -.427E-05
   0.624E+02 0.445E+02 -.512E+03   -.648E+02 -.461E+02 0.517E+03   0.253E+01 0.175E+01 -.422E+01   -.536E-06 -.876E-07 0.123E-04
   0.621E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.230E+01 0.164E+01 -.375E+01   0.108E-05 -.163E-05 -.527E-04
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.420E+01   -.218E-05 -.122E-05 -.485E-04
   0.621E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.230E+01 0.164E+01 -.375E+01   -.189E-05 0.143E-05 -.514E-04
   0.630E+02 0.440E+02 -.452E+02   -.653E+02 -.456E+02 0.497E+02   0.247E+01 0.171E+01 -.410E+01   -.486E-06 -.167E-06 -.283E-04
   0.637E+02 0.415E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.245E+01 0.159E+01 -.465E+01   0.421E-05 0.257E-05 -.263E-04
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.420E+01   -.137E-05 0.139E-06 -.540E-04
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.420E+01   -.283E-05 -.157E-05 -.473E-04
   0.652E+02 0.459E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.186E+01 0.144E+01 -.281E+01   0.757E-06 0.377E-06 -.311E-05
   0.634E+02 0.435E+02 0.188E+03   -.658E+02 -.451E+02 -.184E+03   0.254E+01 0.176E+01 -.420E+01   0.137E-05 0.137E-05 -.522E-04
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.247E+01 0.171E+01 -.408E+01   0.138E-05 0.345E-06 -.332E-05
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.247E+01 0.171E+01 -.408E+01   0.976E-06 0.608E-06 -.195E-05
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.191E+01 0.134E+01 -.289E+01   -.424E-06 -.221E-06 0.828E-05
   0.630E+02 0.440E+02 -.452E+02   -.653E+02 -.456E+02 0.497E+02   0.247E+01 0.171E+01 -.410E+01   -.169E-05 -.141E-05 -.281E-04
   0.624E+02 0.445E+02 -.512E+03   -.648E+02 -.461E+02 0.517E+03   0.253E+01 0.175E+01 -.422E+01   -.556E-06 -.172E-06 0.126E-04
   0.630E+02 0.440E+02 -.452E+02   -.653E+02 -.456E+02 0.497E+02   0.247E+01 0.171E+01 -.410E+01   -.164E-05 -.969E-06 -.282E-04
   0.624E+02 0.445E+02 -.512E+03   -.648E+02 -.461E+02 0.517E+03   0.253E+01 0.175E+01 -.422E+01   -.397E-06 -.104E-05 0.124E-04
   0.624E+02 0.445E+02 -.512E+03   -.648E+02 -.461E+02 0.517E+03   0.253E+01 0.175E+01 -.422E+01   -.235E-06 -.951E-06 0.128E-04
   0.637E+02 0.415E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.245E+01 0.159E+01 -.465E+01   0.144E-04 0.104E-04 -.420E-04
   0.630E+02 0.440E+02 -.452E+02   -.653E+02 -.456E+02 0.497E+02   0.247E+01 0.171E+01 -.410E+01   0.352E-06 0.357E-06 -.282E-04
   0.652E+02 0.459E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.186E+01 0.144E+01 -.281E+01   0.990E-06 0.982E-06 -.396E-05
   0.637E+02 0.415E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.245E+01 0.159E+01 -.465E+01   -.645E-05 -.529E-05 -.554E-05
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.191E+01 0.134E+01 -.289E+01   -.673E-06 -.466E-07 0.883E-05
   0.637E+02 0.415E+02 0.628E+03   -.666E+02 -.434E+02 -.622E+03   0.245E+01 0.159E+01 -.465E+01   -.776E-05 -.629E-05 -.489E-05
   0.661E+02 0.419E+02 -.759E+03   -.681E+02 -.433E+02 0.763E+03   0.191E+01 0.134E+01 -.289E+01   -.701E-06 -.548E-06 0.883E-05
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.247E+01 0.171E+01 -.408E+01   0.113E-05 0.112E-05 -.341E-05
   0.621E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.230E+01 0.164E+01 -.375E+01   -.105E-05 -.226E-05 -.452E-04
   0.621E+02 0.456E+02 0.429E+03   -.644E+02 -.472E+02 -.424E+03   0.230E+01 0.164E+01 -.375E+01   -.418E-05 -.144E-05 -.449E-04
   0.633E+02 0.437E+02 -.280E+03   -.656E+02 -.453E+02 0.285E+03   0.247E+01 0.171E+01 -.408E+01   0.744E-06 0.316E-06 -.306E-05
   0.652E+02 0.459E+02 -.925E+03   -.674E+02 -.476E+02 0.929E+03   0.186E+01 0.144E+01 -.281E+01   0.872E-06 0.676E-06 -.354E-05
   0.153E+02 0.109E+02 0.768E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.487E+01   0.155E-05 0.685E-06 -.161E-04
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.212E-06 0.215E-06 -.269E-05
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   0.815E-07 0.821E-07 -.102E-04
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.516E-06 -.440E-06 0.336E-05
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   -.128E-06 -.494E-07 0.788E-06
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.492E+01   0.132E-05 0.642E-06 -.121E-04
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.178E-06 -.905E-07 -.301E-05
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.370E-06 -.261E-06 0.348E-05
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   -.362E-07 0.272E-08 0.611E-06
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.490E-06 -.252E-06 0.345E-05
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   -.806E-07 0.504E-07 0.661E-06
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.623E-06 -.417E-06 0.340E-05
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   -.493E-06 -.127E-06 -.104E-04
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.216E-06 0.294E-06 -.280E-05
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.492E+01   -.589E-06 -.497E-06 -.931E-05
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.347E-06 -.154E-06 0.332E-05
   0.207E+02 0.132E+02 -.224E+03   -.231E+02 -.149E+02 0.228E+03   0.279E+01 0.194E+01 -.483E+01   -.126E-06 -.128E-06 0.798E-06
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.492E+01   0.152E-05 0.109E-05 -.115E-04
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   0.400E-06 0.279E-06 -.115E-04
   0.155E+02 0.107E+02 0.175E+02   -.180E+02 -.125E+02 -.130E+02   0.282E+01 0.196E+01 -.488E+01   0.831E-06 0.624E-06 -.121E-04
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.160E-06 -.596E-08 -.307E-05
   0.153E+02 0.109E+02 0.768E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.487E+01   0.476E-07 -.208E-06 -.151E-04
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.223E-06 0.746E-07 -.267E-05
   0.153E+02 0.109E+02 0.768E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.487E+01   0.120E-05 0.105E-05 -.166E-04
   0.155E+02 0.106E+02 -.100E+03   -.181E+02 -.124E+02 0.104E+03   0.281E+01 0.196E+01 -.488E+01   -.491E-06 -.167E-06 0.337E-05
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.278E-06 0.198E-06 -.278E-05
   0.153E+02 0.109E+02 0.768E+02   -.179E+02 -.127E+02 -.723E+02   0.281E+01 0.196E+01 -.487E+01   -.260E-06 -.197E-06 -.147E-04
   0.154E+02 0.107E+02 -.410E+02   -.180E+02 -.125E+02 0.455E+02   0.281E+01 0.196E+01 -.488E+01   -.234E-06 -.226E-06 -.274E-05
   0.207E+02 0.137E+02 -.251E+03   -.231E+02 -.154E+02 0.256E+03   0.277E+01 0.194E+01 -.486E+01   0.241E-06 0.952E-07 -.265E-05
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.334E-06 -.449E-06 0.354E-05
   0.158E+02 0.102E+02 0.132E+03   -.185E+02 -.121E+02 -.127E+03   0.283E+01 0.196E+01 -.492E+01   0.212E-05 0.134E-05 -.137E-04
   0.151E+02 0.110E+02 -.157E+03   -.177E+02 -.128E+02 0.162E+03   0.281E+01 0.196E+01 -.489E+01   -.329E-06 -.360E-06 0.336E-05
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   0.872E-07 -.446E-06 0.356E-05
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.841E-06 -.633E-06 0.168E-04
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   0.245E-06 -.373E-07 0.325E-05
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   -.115E-06 0.335E-06 0.324E-05
   -.670E+02 -.427E+02 -.784E+03   0.855E+02 0.555E+02 0.751E+03   -.178E+02 -.122E+02 0.324E+02   -.209E-06 -.228E-07 0.332E-05
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.347E-06 0.529E-06 0.162E-04
   -.649E+02 -.453E+02 0.631E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.175E-06 0.307E-06 -.236E-04
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.242E-05 -.857E-06 -.728E-04
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.327E+02   -.807E-06 -.156E-05 0.975E-05
   -.704E+02 -.496E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.126E+02 0.348E+02   -.184E-05 0.579E-08 0.157E-04
   -.704E+02 -.496E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.126E+02 0.348E+02   -.415E-05 -.187E-05 0.246E-04
   -.718E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.185E+02 -.129E+02 0.338E+02   0.447E-05 -.699E-05 -.425E-04
   -.718E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.185E+02 -.129E+02 0.338E+02   0.142E-05 -.189E-05 -.432E-04
   -.718E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.185E+02 -.129E+02 0.338E+02   -.272E-05 0.989E-05 -.467E-04
   -.718E+02 -.448E+02 0.957E+03   0.909E+02 0.581E+02 -.991E+03   -.185E+02 -.129E+02 0.338E+02   -.262E-05 0.271E-06 -.423E-04
   -.704E+02 -.496E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.126E+02 0.348E+02   -.167E-04 -.138E-04 0.312E-04
   -.704E+02 -.496E+02 0.115E+04   0.901E+02 0.630E+02 -.119E+04   -.186E+02 -.126E+02 0.348E+02   0.353E-05 0.829E-06 0.714E-05
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   0.254E-05 0.238E-05 -.703E-04
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.130E-05 -.514E-06 -.663E-04
   -.653E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.180E+02 -.125E+02 0.329E+02   -.222E-05 -.299E-05 -.580E-04
   -.653E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.180E+02 -.125E+02 0.329E+02   0.340E-05 0.875E-06 -.600E-04
   -.653E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.180E+02 -.125E+02 0.329E+02   -.280E-05 -.189E-05 -.578E-04
   -.653E+02 -.449E+02 0.357E+03   0.837E+02 0.577E+02 -.389E+03   -.180E+02 -.125E+02 0.329E+02   0.167E-05 0.203E-05 -.610E-04
   -.642E+02 -.462E+02 0.647E+03   0.825E+02 0.589E+02 -.679E+03   -.179E+02 -.125E+02 0.325E+02   -.432E-05 -.315E-05 -.641E-04
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.890E-06 -.552E-06 0.168E-04
   -.649E+02 -.453E+02 0.631E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.122E-05 0.446E-06 -.215E-04
   -.649E+02 -.453E+02 0.631E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.104E-05 -.165E-06 -.228E-04
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.327E+02   0.127E-06 -.486E-06 0.881E-05
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.327E+02   -.526E-06 0.389E-06 0.903E-05
   -.654E+02 -.448E+02 -.229E+03   0.838E+02 0.576E+02 0.197E+03   -.180E+02 -.125E+02 0.327E+02   -.750E-06 -.116E-06 0.950E-05
   -.649E+02 -.453E+02 0.631E+02   0.833E+02 0.581E+02 -.953E+02   -.180E+02 -.125E+02 0.328E+02   0.943E-06 0.200E-06 -.238E-04
   -.641E+02 -.473E+02 -.529E+03   0.826E+02 0.601E+02 0.497E+03   -.181E+02 -.125E+02 0.332E+02   -.715E-06 0.349E-06 0.169E-04
 -----------------------------------------------------------------------------------------------
   0.440E+03 0.304E+03 -.761E+03   0.198E-11 0.355E-13 -.432E-11   -.416E+03 -.287E+03 0.782E+03   -.277E-04 -.197E-04 -.126E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -19.29364    -13.40623     33.96930        -0.340333     -0.246125      0.547826
    -12.97203    -11.53855     35.71546        -0.595256     -0.476309      1.160578
    -13.75687    -12.71710     32.22313        -0.098032     -0.068908      0.251067
    -13.34300     -4.84692     25.23849        -0.256290     -0.192294      0.507529
     -9.78978     -5.53606     26.98465        -0.089953     -0.062474      0.229872
     -9.78978     -9.96056     25.23849        -0.256290     -0.192294      0.507529
     -9.00494     -8.78201     28.73081        -0.112173     -0.078786      0.277100
     -7.80623     -4.15778     23.49232        -0.725401     -0.494810      1.264661
     -7.02139     -2.97924     26.98465        -0.089953     -0.062474      0.229872
    -12.55816     -8.09287     26.98465        -0.089953     -0.062474      0.229872
    -16.52525     -6.42492     35.71546        -0.595256     -0.476309      1.160578
    -15.32655    -10.64969     26.98465        -0.089953     -0.062474      0.229872
    -14.54171     -9.47114     30.47697        -0.110263     -0.077020      0.269468
    -17.31009    -12.02796     30.47697        -0.110263     -0.077020      0.269468
    -16.52525    -10.84942     33.96930        -0.340333     -0.246125      0.547826
    -15.32655     -6.22519     28.73081        -0.112173     -0.078786      0.277100
    -14.54171     -5.04664     32.22313        -0.098032     -0.068908      0.251067
    -11.77332    -11.33883     28.73081        -0.112173     -0.078786      0.277100
    -10.98848    -10.16028     32.22313        -0.098032     -0.068908      0.251067
    -17.31009     -7.60346     32.22313        -0.098032     -0.068908      0.251067
    -13.34300     -9.27142     23.49232        -0.725401     -0.494810      1.264661
    -12.55816     -3.66837     28.73081        -0.112173     -0.078786      0.277100
    -15.74041    -14.09537     35.71546        -0.595256     -0.476309      1.160578
    -10.57462     -6.71460     23.49232        -0.725401     -0.494810      1.264661
    -10.98848     -5.73578     33.96930        -0.340333     -0.246125      0.547826
     -5.03785     -1.60097     23.49232        -0.725401     -0.494810      1.264661
    -13.75687     -8.29260     33.96930        -0.340333     -0.246125      0.547826
     -9.00494     -4.35751     30.47697        -0.110263     -0.077020      0.269468
    -10.57462     -2.29010     25.23849        -0.256290     -0.192294      0.507529
     -7.02139     -7.40374     25.23849        -0.256290     -0.192294      0.507529
    -11.77332     -6.91433     30.47697        -0.110263     -0.077020      0.269468
    -19.29364     -8.98173     35.71546        -0.595256     -0.476309      1.160578
    -11.08492     -2.64469     26.13695        -0.009988     -0.010445     -0.638758
    -19.80394     -9.33632     36.61392         0.054202      0.068721     -0.632811
    -15.83685    -11.00428     27.88311        -0.017305     -0.012136     -0.605949
    -15.05201     -9.82573     31.37544        -0.005008     -0.007313     -0.634706
    -11.49879     -6.09037     34.86776         0.083217      0.057848     -0.646309
    -11.08492     -7.06919     24.39079        -0.077660     -0.059787     -0.501567
    -15.83685     -6.57978     29.62928        -0.018344     -0.015816     -0.613064
    -15.05201     -5.40123     33.12160        -0.043974     -0.027901     -0.557838
    -17.03556    -11.20400     34.86776         0.083217      0.057848     -0.646309
    -17.82040    -12.38255     31.37544        -0.005008     -0.007313     -0.634706
    -19.80394    -13.76082     34.86776         0.083217      0.057848     -0.646309
    -12.28363     -7.26891     31.37544        -0.005008     -0.007313     -0.634706
     -7.53170     -3.33382     27.88311        -0.017305     -0.012136     -0.605949
    -13.48233    -11.89314     36.61392         0.054202      0.068721     -0.632811
     -5.54815     -1.95555     24.39079        -0.077660     -0.059787     -0.501567
    -14.26717    -13.07169     33.12160        -0.043974     -0.027901     -0.557838
    -14.26717     -8.64718     34.86776         0.083217      0.057848     -0.646309
    -13.85331     -9.62601     24.39079        -0.077660     -0.059787     -0.501567
    -13.06847     -8.44746     27.88311        -0.017305     -0.012136     -0.605949
    -10.30008     -5.89064     27.88311        -0.017305     -0.012136     -0.605949
    -12.28363    -11.69341     29.62928        -0.018344     -0.015816     -0.613064
    -13.85331     -5.20151     26.13695        -0.009988     -0.010445     -0.638758
    -13.06847     -4.02296     29.62928        -0.018344     -0.015816     -0.613064
     -7.53170     -7.75832     26.13695        -0.009988     -0.010445     -0.638758
     -9.51524     -4.71209     31.37544        -0.005008     -0.007313     -0.634706
    -16.25072    -14.44996     36.61392         0.054202      0.068721     -0.632811
    -10.30008    -10.31514     26.13695        -0.009988     -0.010445     -0.638758
     -9.51524     -9.13660     29.62928        -0.018344     -0.015816     -0.613064
    -17.03556     -6.77950     36.61392         0.054202      0.068721     -0.632811
    -17.82040     -7.95805     33.12160        -0.043974     -0.027901     -0.557838
     -8.31654     -4.51237     24.39079        -0.077660     -0.059787     -0.501567
    -11.49879    -10.51487     33.12160        -0.043974     -0.027901     -0.557838
    -18.75180     -8.60524     34.76147         0.458193      0.352112     -0.301141
    -15.98342    -10.47292     33.01531         0.182187      0.143278      0.338364
    -15.98342     -6.04842     34.76147         0.458193      0.352112     -0.301141
    -15.19858    -13.71887     34.76147         0.458193      0.352112     -0.301141
    -12.43019    -11.16206     34.76147         0.458193      0.352112     -0.301141
    -18.75180    -13.02974     33.01531         0.182187      0.143278      0.338364
     -8.46310     -3.98101     29.52299         0.122605      0.088409      0.350226
     -6.47956     -2.60274     26.03066         0.129202      0.084739      0.322707
    -10.44665     -9.78378     31.26915         0.126943      0.090272      0.336026
    -12.80117     -8.89492     22.53834         0.854277      0.600184     -0.998645
    -10.03278     -6.33811     22.53834         0.854277      0.600184     -0.998645
    -12.80117     -4.47042     24.28450         0.366201      0.253786     -0.083089
    -10.03278     -1.91360     24.28450         0.366201      0.253786     -0.083089
     -9.24794     -9.58406     24.28450         0.366201      0.253786     -0.083089
     -6.47956     -7.02724     24.28450         0.366201      0.253786     -0.083089
     -7.26440     -3.78129     22.53834         0.854277      0.600184     -0.998645
     -4.49601     -1.22447     22.53834         0.854277      0.600184     -0.998645
    -14.78471    -10.27319     26.03066         0.129202      0.084739      0.322707
    -12.01633     -7.71638     26.03066         0.129202      0.084739      0.322707
    -14.78471     -5.84869     27.77683         0.122954      0.090776      0.358452
    -12.01633     -3.29188     27.77683         0.122954      0.090776      0.358452
    -11.23149    -10.96233     27.77683         0.122954      0.090776      0.358452
     -8.46310     -8.40551     27.77683         0.122954      0.090776      0.358452
     -9.24794     -5.15956     26.03066         0.129202      0.084739      0.322707
    -13.21503     -7.91610     33.01531         0.182187      0.143278      0.338364
    -16.76826    -11.65147     29.52299         0.122605      0.088409      0.350226
    -13.99987     -9.09465     29.52299         0.122605      0.088409      0.350226
    -16.76826     -7.22697     31.26915         0.126943      0.090272      0.336026
    -13.99987     -4.67015     31.26915         0.126943      0.090272      0.336026
    -13.21503    -12.34060     31.26915         0.126943      0.090272      0.336026
    -11.23149     -6.53783     29.52299         0.122605      0.088409      0.350226
    -10.44665     -5.35928     33.01531         0.182187      0.143278      0.338364
 -----------------------------------------------------------------------------------
    total drift:                               24.445490     16.985952     20.588067


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -633.22726140 eV

  energy  without entropy=     -633.03998351  energy(sigma->0) =     -633.13362245
 


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


    POTLOK:  cpu time      0.6937: real time      0.6984


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


 writing wavefunctions
     LOOP+:  cpu time   8691.0971: real time   8775.6786
    4ORBIT:  cpu time      0.0000: real time      0.0000

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

   base      :      30000. kBytes
   nonl-proj :     162650. kBytes
   fftplans  :      84707. kBytes
   grid      :     149506. kBytes
   one-center:         36. kBytes
   wavefun   :     445634. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8757.287
                            User time (sec):     8454.438
                          System time (sec):      302.850
                         Elapsed time (sec):     8847.223
  
                   Maximum memory used (kb):     1148628.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       550750
                          Major page faults:          109
                 Voluntary context switches:         4777
